{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002094","ANALYSIS_ID":"AN003420","VERSION":"1","CREATED_ON":"March 4, 2022, 2:30 pm"},

"PROJECT":{"PROJECT_TITLE":"Commensal intestinal microbiota regulates host luminal proteolytic activity and intestinal barrier integrity through β-glucuronidase activity (Part 1)","PROJECT_TYPE":"MS","PROJECT_SUMMARY":"Proteases constitute the largest enzyme gene family in vertebrates with intracellular and secreted proteases having critical roles in cellular and organ physiology. Intestinal tract contains diverse set of proteases mediating digestion, microbial responses, epithelial and immune signaling. Transit of chyme through the intestinal tract results in significant suppression of proteases. Although endogenous protease inhibitors have been identified, the broader mechanisms underlying protease regulation in the intestinal tract remains unclear. The objective of this study was to determine microbial regulation of proteolytic activity in intestinal tract using phenotype of post-infection irritable bowel syndrome, a condition characterized by high fecal proteolytic activity. Proteases of host pancreatic origin (chymotrypsin like pancreatic elastase 2A, 3B and trypsin 2) drove proteolytic activity. Of the 14 differentially abundant taxa, high proteolytic activity state was characterized by complete absence of the commensal Alistipes putredinis. Germ free mice had very high proteolytic activity (10-fold of specific-pathogen free mice) which dropped significantly upon humanization with microbiota from healthy volunteers. In contrast, high proteolytic activity microbiota failed to inhibit it, a defect that corrected with fecal microbiota transplant as well as addition of A. putredinis. These mice also had increased intestinal permeability similar to that seen in patients. Microbiota β-glucuronidases mediate bilirubin deconjugation and unconjugated bilirubin is an inhibitor of serine proteases. We found that high proteolytic activity patients had lower urobilinogen levels, a product of bilirubin deconjugation. Mice colonized with β-glucuronidase overexpressing E. coli demonstrated significant inhibition of proteolytic activity and treatment with β-glucuronidase inhibitors increased it. The findings establish that specific commensal microbiota mediates effective inhibition of host pancreatic proteases and maintains intestinal barrier function through the production of β-glucuronidases. This suggests an important homeostatic role for commensal intestinal microbiota.","INSTITUTE":"Mayo Clinic","DEPARTMENT":"Biomedical Statistics and Informatics","LAST_NAME":"Dasari","FIRST_NAME":"Surendra","ADDRESS":"200 First Street SW, Rochester, MN, 55905, USA","EMAIL":"Dasari.Surendra@mayo.edu","PHONE":"507-284-0513"},

"STUDY":{"STUDY_TITLE":"Commensal intestinal microbiota regulates host luminal proteolytic activity and intestinal barrier integrity through β-glucuronidase activity (Part 1)","STUDY_TYPE":"MS","STUDY_SUMMARY":"Proteases constitute the largest enzyme gene family in vertebrates with intracellular and secreted proteases having critical roles in cellular and organ physiology. Intestinal tract contains diverse set of proteases mediating digestion, microbial responses, epithelial and immune signaling. Transit of chyme through the intestinal tract results in significant suppression of proteases. Although endogenous protease inhibitors have been identified, the broader mechanisms underlying protease regulation in the intestinal tract remains unclear. The objective of this study was to determine microbial regulation of proteolytic activity in intestinal tract using phenotype of post-infection irritable bowel syndrome, a condition characterized by high fecal proteolytic activity. Proteases of host pancreatic origin (chymotrypsin like pancreatic elastase 2A, 3B and trypsin 2) drove proteolytic activity. Of the 14 differentially abundant taxa, high proteolytic activity state was characterized by complete absence of the commensal Alistipes putredinis. Germ free mice had very high proteolytic activity (10-fold of specific-pathogen free mice) which dropped significantly upon humanization with microbiota from healthy volunteers. In contrast, high proteolytic activity microbiota failed to inhibit it, a defect that corrected with fecal microbiota transplant as well as addition of A. putredinis. These mice also had increased intestinal permeability similar to that seen in patients. Microbiota β-glucuronidases mediate bilirubin deconjugation and unconjugated bilirubin is an inhibitor of serine proteases. We found that high proteolytic activity patients had lower urobilinogen levels, a product of bilirubin deconjugation. Mice colonized with β-glucuronidase overexpressing E. coli demonstrated significant inhibition of proteolytic activity and treatment with β-glucuronidase inhibitors increased it. The findings establish that specific commensal microbiota mediates effective inhibition of host pancreatic proteases and maintains intestinal barrier function through the production of β-glucuronidases. This suggests an important homeostatic role for commensal intestinal microbiota.","INSTITUTE":"Mayo Clinic","DEPARTMENT":"Biomedical Statistics and Informatics","LAST_NAME":"Dasari","FIRST_NAME":"Surendra","ADDRESS":"200 First Street SW, Rochester, MN, 55905, USA","EMAIL":"Dasari.Surendra@mayo.edu","PHONE":"507-284-0513","NUM_GROUPS":"2","TOTAL_SUBJECTS":"7"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"ms5520-3",
"Factors":{"Group":"Case-Low PA PI-IBS"},
"Additional sample data":{"status":"case"}
},
{
"Subject ID":"-",
"Sample ID":"ms5520-4",
"Factors":{"Group":"Case-Low PA PI-IBS"},
"Additional sample data":{"status":"case"}
},
{
"Subject ID":"-",
"Sample ID":"ms5520-5",
"Factors":{"Group":"Case-High PA PI-IBS"},
"Additional sample data":{"status":"case"}
},
{
"Subject ID":"-",
"Sample ID":"ms5520-7",
"Factors":{"Group":"Case-High PA PI-IBS"},
"Additional sample data":{"status":"case"}
},
{
"Subject ID":"-",
"Sample ID":"ms5520-9",
"Factors":{"Group":"Case-High PA PI-IBS"},
"Additional sample data":{"status":"case"}
},
{
"Subject ID":"-",
"Sample ID":"ms5520-11",
"Factors":{"Group":"Case-Low PA PI-IBS"},
"Additional sample data":{"status":"case"}
},
{
"Subject ID":"-",
"Sample ID":"ms5520-13",
"Factors":{"Group":"Case-Low PA PI-IBS"},
"Additional sample data":{"status":"case"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Fecal supernatants (FSNs) were made fresh prior to each experiment. Feces from patients (0.1g) or mice (1 pellet) was added to 0.8mL of phosphate buffered saline (PBS) and subsequently homogenized with a pellet pestle for 5-10 seconds (Sigma-Aldrich, St. Louis, MO, USA). Homogenates were spun twice at 5,000 g for 10 min at 4°C and then added to a 0.22 µm Spin-X tube filter (Corning Life Sciences, Durham, NC, USA). Samples were filtered at 4°C, 10,000 g for 5 min and FSN was stored on ice until use.","SAMPLE_TYPE":"Feces"},

"TREATMENT":{"TREATMENT_SUMMARY":"A total of 52 PI-IBS patients defined by Rome III criteria and 38 healthy volunteers were recruited. Those with a history of abdominal surgery (except hernia, C-section, hysterectomy, appendectomy or cholecystectomy), inflammatory bowel disease, microscopic colitis, or celiac disease were excluded. Additionally, recruited volunteers were not pregnant at the time of the study. Use of tobacco or alcohol for the duration of the study was prohibited. Following medications were prohibited 7 days prior to study participation: those affecting gastrointestinal transit, serotonergic agents, anti-cholinergic agents, antimuscarinics, narcotics, peppermint oil, antibiotics or new probiotics. Ingestion of artificial sweeteners such as SplendaTM (sucralose), Nutrasweet TM (aspartame), lactulose or mannitol was prohibited for 2 days before the start and during the study. All subjects taking part in the study were asked to complete the Hospital Anxiety and Depression Scale (HADS) and a 7-day bowel diary. All participants completed the Hospital anxiety and depression scale (HADS). PI-IBS patients also completed the Symptom Checklist-90 (SCL-90), IBS Symptom severity scale (IBS-SSS), IBS-quality of life (IBS-QoL) questionnaire as well as the Long Bowel Disease questionnaire (BDQ). Mayo Clinic Institutional Review Board approved human studies and all participants provided a written informed consent (IRB protocol: 12-006529; ClinicalTrials.gov identifier: NCT03266068)."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Fecal samples were deproteinized with six times volume of cold acetonitrile:methanol (1:1 ratio), kept on ice with intermittent vortexing for 30 minutes at 4C, then centrifuged at 18000xg. 13C6-phenylalanine (3 µl at 250ng/µl) was added as internal standard to each sample prior to deproteinization. The supernatants were divided into 2 aliquots and dried down for analysis on a Quadrupole Time-of-Flight Mass Spectrometer (Agilent Technologies 6550 Q-TOF) coupled with an Ultra High Pressure Liquid Chromatograph (1290 Infinity UHPLC Agilent Technologies). Profiling data were acquired under both positive and negative electrospray ionization conditions over a mass range of 100 - 1200 m/z at a resolution of 10,000-35,000 (separate runs). Metabolite separation was achieved using two columns of differing polarity, a hydrophilic interaction column (HILIC, ethylene-bridged hybrid 2.1 x 150 mm, 1.7 mm; Waters) and a reversed-phase C18 column (high-strength silica 2.1 x 150 mm, 1.8 mm; Waters). For each column, the run time is 20 min using a flow rate of 400 ul/min. A total of four runs per sample will be performed to give maximum coverage of metabolites. Samples were injected in duplicate or triplicate, and a quality control sample, made up of a subset of samples from the study was injected several times during a run. All raw data files obtained were converted to compound exchange file format using Masshunter DA reprocessor software (Agilent). Mass Profiler Professional (Agilent) was used for data alignment and to convert each metabolite feature (m/z x intensity x time) into a matrix of detected peaks for compound identification."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Reversed phase","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1290 Infinity","COLUMN_NAME":"Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um)"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Agilent 6550 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"None"},

"MS_METABOLITE_DATA":{
"Units":"raw intensity",

"Data":[{"Metabolite":"(+)-Eudesmin","ms5520-3":"52422","ms5520-4":"42660","ms5520-5":"51510","ms5520-7":"55046","ms5520-9":"38749","ms5520-11":"54571","ms5520-13":"52147"},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +3.5947497","ms5520-3":"1.13E+07","ms5520-4":"445577","ms5520-5":"2520706","ms5520-7":"2.50E+07","ms5520-9":"2340742","ms5520-11":"222982","ms5520-13":"3.67E+07"},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine","ms5520-3":"47945","ms5520-4":"41005","ms5520-5":"45155","ms5520-7":"44955","ms5520-9":"42340","ms5520-11":"43772","ms5520-13":"39592"},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine +11.432125","ms5520-3":"33269","ms5520-4":"35495","ms5520-5":"33175","ms5520-7":"30918","ms5520-9":"30463","ms5520-11":"31743","ms5520-13":"29275"},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine +11.493625","ms5520-3":"59595","ms5520-4":"57687","ms5520-5":"56325","ms5520-7":"54836","ms5520-9":"52422","ms5520-11":"55559","ms5520-13":"56480"},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine +11.649876","ms5520-3":"38539","ms5520-4":"39582","ms5520-5":"37949","ms5520-7":"36100","ms5520-9":"31871","ms5520-11":"37471","ms5520-13":"34394"},{"Metabolite":"(6S)-dehydrovomifoliol +8.883187","ms5520-3":"72163","ms5520-4":"57607","ms5520-5":"66345","ms5520-7":"66943","ms5520-9":"65731","ms5520-11":"62553","ms5520-13":"66617"},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +5.195313","ms5520-3":"66419","ms5520-4":"220121","ms5520-5":"160373","ms5520-7":"88601","ms5520-9":"155424","ms5520-11":"176289","ms5520-13":"149811"},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid","ms5520-3":"321841","ms5520-4":"291348","ms5520-5":"906602","ms5520-7":"175008","ms5520-9":"1103322","ms5520-11":"779166","ms5520-13":"273407"},{"Metabolite":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +11.709812","ms5520-3":"16866","ms5520-4":"24322","ms5520-5":"29941","ms5520-7":"14483","ms5520-9":"14058","ms5520-11":"31735","ms5520-13":"14410"},{"Metabolite":"1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10-Deacetyl-2-debenzoylbaccatin III","ms5520-3":"72485","ms5520-4":"57220","ms5520-5":"83729","ms5520-7":"98944","ms5520-9":"73389","ms5520-11":"85765","ms5520-13":"68788"},{"Metabolite":"10-hydroxy-8E-Decene-2,4,6-triynoic acid","ms5520-3":"71793","ms5520-4":"64467","ms5520-5":"102634","ms5520-7":"93400","ms5520-9":"114643","ms5520-11":"84076","ms5520-13":"82481"},{"Metabolite":"10-keto stearic acid +12.343689","ms5520-3":"28592","ms5520-4":"37237","ms5520-5":"34776","ms5520-7":"54858","ms5520-9":"36853","ms5520-11":"34622","ms5520-13":"45921"},{"Metabolite":"127.9424@0.889625","ms5520-3":"48692","ms5520-4":"40387","ms5520-5":"47731","ms5520-7":"53012","ms5520-9":"47196","ms5520-11":"47566","ms5520-13":"40822"},{"Metabolite":"12-amino-dodecanoic acid","ms5520-3":"18270","ms5520-4":"16975","ms5520-5":"17203","ms5520-7":"18160","ms5520-9":"14833","ms5520-11":"16907","ms5520-13":"22107"},{"Metabolite":"13-Docosenamide","ms5520-3":"111445","ms5520-4":"95536","ms5520-5":"128270","ms5520-7":"36997","ms5520-9":"155005","ms5520-11":"44930","ms5520-13":"580070"},{"Metabolite":"155.9546@0.9081874","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"15-hydroxy stearic acid -12.163124","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"15-hydroxy stearic acid -12.261374","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17,20-dimethyl Prostaglandin F1?","ms5520-3":"59417","ms5520-4":"58168","ms5520-5":"57033","ms5520-7":"57033","ms5520-9":"51693","ms5520-11":"54551","ms5520-13":"54360"},{"Metabolite":"17,20-dimethyl Prostaglandin F1? +12.883561","ms5520-3":"30484","ms5520-4":"29655","ms5520-5":"31022","ms5520-7":"32191","ms5520-9":"25649","ms5520-11":"27750","ms5520-13":"28816"},{"Metabolite":"173.8765@0.9007499","ms5520-3":"327808","ms5520-4":"265535","ms5520-5":"305070","ms5520-7":"344757","ms5520-9":"292090","ms5520-11":"293215","ms5520-13":"223562"},{"Metabolite":"175.8734@0.90081245","ms5520-3":"399981","ms5520-4":"335000","ms5520-5":"374118","ms5520-7":"433870","ms5520-9":"353368","ms5520-11":"354948","ms5520-13":"262255"},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.650563","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(3'-Methylthio)propylmalic acid","ms5520-3":"32757","ms5520-4":"39068","ms5520-5":"31303","ms5520-7":"27785","ms5520-9":"25098","ms5520-11":"29379","ms5520-13":"31217"},{"Metabolite":"2-(3'-Methylthio)propylmalic acid +10.822501","ms5520-3":"35029","ms5520-4":"41824","ms5520-5":"38857","ms5520-7":"34429","ms5520-9":"33522","ms5520-11":"35151","ms5520-13":"31184"},{"Metabolite":"2-(3'-Methylthio)propylmalic acid +12.602812","ms5520-3":"116473","ms5520-4":"110793","ms5520-5":"115629","ms5520-7":"127942","ms5520-9":"104201","ms5520-11":"93277","ms5520-13":"84258"},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,2-Dichloro-1,1-ethanediol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate","ms5520-3":"79381","ms5520-4":"67959","ms5520-5":"73527","ms5520-7":"125200","ms5520-9":"95071","ms5520-11":"103482","ms5520-13":"83827"},{"Metabolite":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.2856245","ms5520-3":"23913","ms5520-4":"13547","ms5520-5":"29893","ms5520-7":"20050","ms5520-9":"27050","ms5520-11":"19636","ms5520-13":"17701"},{"Metabolite":"2,4.6-Trichloroanisole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"25-hydroxyvitamin D2 / 25-hydroxyergocalciferol","ms5520-3":"131806","ms5520-4":"127194","ms5520-5":"121877","ms5520-7":"116035","ms5520-9":"109934","ms5520-11":"122585","ms5520-13":"119412"},{"Metabolite":"26:2(5Z,9Z)(24Me)","ms5520-3":"15916","ms5520-4":"17613","ms5520-5":"19463","ms5520-7":"18454","ms5520-9":"16590","ms5520-11":"17848","ms5520-13":"16777"},{"Metabolite":"291.7907@0.9009374","ms5520-3":"226125","ms5520-4":"176976","ms5520-5":"207311","ms5520-7":"235920","ms5520-9":"245265","ms5520-11":"192415","ms5520-13":"143372"},{"Metabolite":"293.7877@0.9009999","ms5520-3":"127336","ms5520-4":"105481","ms5520-5":"125513","ms5520-7":"142561","ms5520-9":"117743","ms5520-11":"115253","ms5520-13":"86712"},{"Metabolite":"2-Amino-3-methyl-1-butanol","ms5520-3":"111321","ms5520-4":"141598","ms5520-5":"421005","ms5520-7":"190467","ms5520-9":"334238","ms5520-11":"88548","ms5520-13":"524410"},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone -3.4141874","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2E,4E,8E,10E-Dodecatetraenedioic acid","ms5520-3":"70541","ms5520-4":"88783","ms5520-5":"134210","ms5520-7":"89428","ms5520-9":"141561","ms5520-11":"100552","ms5520-13":"114442"},{"Metabolite":"2E-hexenol","ms5520-3":"3021753","ms5520-4":"2969394","ms5520-5":"3819457","ms5520-7":"2444595","ms5520-9":"3312504","ms5520-11":"3710525","ms5520-13":"3250401"},{"Metabolite":"2'-Hydroxy-2,4',6'-trimethoxychalcone +10.595875","ms5520-3":"199999","ms5520-4":"205247","ms5520-5":"193670","ms5520-7":"201566","ms5520-9":"120954","ms5520-11":"197025","ms5520-13":"122248"},{"Metabolite":"2-Iodophenol","ms5520-3":"116227","ms5520-4":"122980","ms5520-5":"128480","ms5520-7":"82829","ms5520-9":"108799","ms5520-11":"129210","ms5520-13":"176908"},{"Metabolite":"2-methyl-tridecanedioic acid +11.010625","ms5520-3":"3540961","ms5520-4":"3339835","ms5520-5":"3126057","ms5520-7":"2699449","ms5520-9":"2095986","ms5520-11":"1911670","ms5520-13":"1617454"},{"Metabolite":"2-methyl-tridecanedioic acid -10.990562","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Oxo-4-hydroxy-5-aminovalerate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-oxo-octadecanoic acid -12.331188","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-propyl-tridecanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid -10.603313","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.0494995","ms5520-3":"1033537","ms5520-4":"984877","ms5520-5":"1022830","ms5520-7":"918145","ms5520-9":"830597","ms5520-11":"850843","ms5520-13":"908634"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.3793125","ms5520-3":"127033","ms5520-4":"51756","ms5520-5":"98186","ms5520-7":"15918","ms5520-9":"141174","ms5520-11":"88504","ms5520-13":"409467"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.894125","ms5520-3":"205492","ms5520-4":"193197","ms5520-5":"459989","ms5520-7":"66409","ms5520-9":"528174","ms5520-11":"327673","ms5520-13":"5505404"},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.5893755","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid 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"Metabolites":[{"Metabolite":"(+)-Eudesmin","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=82.27, db=82.27, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin","Ionization mode":"+","Mass":"386.1732","Retention Time":"9.356376","Score":"82.27","KEGG ID":"C10561","MS1 Composite Spectrum":"(409.162, 2264.56)(387.1804, 10302.38)(388.1838, 2862.87)(404.207, 12489.22)(405.2094, 3043.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +3.5947497","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=99.50, db=99.50, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +3.5947497","Ionization mode":"+","Mass":"99.0684","Retention Time":"3.5947497","Score":"99.5","KEGG ID":"C18796","MS1 Composite Spectrum":"(122.0575, 49865.73)(123.0612, 3369.53)(221.1267, 21960.32)(222.126, 3316.63)(100.0759, 983898.44)(101.0791, 63432.03)(102.0815, 3813.87)(103.0863, 160.89)(199.1448, 716760.9)(200.1481, 88498.73)(201.1502, 7928.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine","Annotations":"(4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=47.31, db=47.31, Lipid ID=LMSP01080013, METLIN ID=53913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,8E,10E-d18:3)sphingosine","Ionization mode":"+","Mass":"295.2514","Retention Time":"11.303688","Score":"47.31","KEGG ID":"","MS1 Composite Spectrum":"(318.2407, 10280.99)(296.2587, 14556.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O2","Frequency":"16","HMP ID":"","LMP ID":"LMSP01080013"},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine +11.432125","Annotations":"(4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=47.59, db=47.59, Lipid ID=LMSP01080013, METLIN ID=53913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,8E,10E-d18:3)sphingosine +11.432125","Ionization mode":"+","Mass":"295.2513","Retention Time":"11.432125","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(278.2459, 1314.5)(318.2403, 7355.5)(296.2585, 10655.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O2","Frequency":"16","HMP ID":"","LMP ID":"LMSP01080013"},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine +11.493625","Annotations":"(4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=46.75, db=46.75, Lipid ID=LMSP01080013, METLIN ID=53913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,8E,10E-d18:3)sphingosine +11.493625","Ionization mode":"+","Mass":"295.2516","Retention Time":"11.493625","Score":"46.75","KEGG ID":"","MS1 Composite Spectrum":"(278.2483, 1265.93)(318.2409, 13291.89)(296.2589, 19356.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O2","Frequency":"16","HMP ID":"","LMP ID":"LMSP01080013"},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine +11.649876","Annotations":"(4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=47.48, db=47.48, Lipid ID=LMSP01080013, METLIN ID=53913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,8E,10E-d18:3)sphingosine +11.649876","Ionization mode":"+","Mass":"295.2514","Retention Time":"11.649876","Score":"47.48","KEGG ID":"","MS1 Composite Spectrum":"(318.2409, 8010.43)(296.2586, 12048.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O2","Frequency":"16","HMP ID":"","LMP ID":"LMSP01080013"},{"Metabolite":"(6S)-dehydrovomifoliol +8.883187","Annotations":"(6S)-dehydrovomifoliol [ C13 H18 O3, overall=58.35, db=58.35, KEGG ID=C02533, METLIN ID=53371 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(6S)-dehydrovomifoliol +8.883187","Ionization mode":"+","Mass":"222.1264","Retention Time":"8.883187","Score":"58.35","KEGG ID":"C02533","MS1 Composite Spectrum":"(245.1154, 3430.99)(223.1337, 23865.0)(224.1349, 6775.18)(240.1598, 1129.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +5.195313","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=72.27, db=72.27, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ]","CAS Number":"81135-57-1","ChEBI ID":"","Compound Name":"(E)-2-Butenyl-4-methyl-threonine +5.195313","Ionization mode":"+","Mass":"187.1218","Retention Time":"5.195313","Score":"72.27","KEGG ID":"C12029","MS1 Composite Spectrum":"(170.118, 35967.25)(171.1228, 5820.85)(210.1123, 25078.03)(211.1238, 3933.89)(188.1287, 27698.82)(189.1381, 5636.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid","Annotations":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=46.69, db=46.69, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ]","CAS Number":"4042-36-8","ChEBI ID":"","Compound Name":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid","Ionization mode":"+","Mass":"129.0428","Retention Time":"0.93137497","Score":"46.69","KEGG ID":"C02237","MS1 Composite Spectrum":"(152.0318, 7029.78)(130.05, 154753.58)(131.0531, 8964.27)(147.0768, 398700.66)(276.1196, 4175.03)(277.1167, 1607.65)(278.1235, 3145.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O3","Frequency":"16","HMP ID":"HMDB00805","LMP ID":""},{"Metabolite":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +11.709812","Annotations":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=83.61, db=83.61, KEGG ID=C12263, METLIN ID=69405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +11.709812","Ionization mode":"+","Mass":"220.1108","Retention Time":"11.709812","Score":"83.61","KEGG ID":"C12263","MS1 Composite Spectrum":"(203.1076, 13716.21)(204.1108, 1916.66)(221.1181, 7068.64)(222.1135, 3698.81)(223.1253, 3331.87)(238.1452, 3480.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol","Annotations":"1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol [ C33 H48 O3, overall=58.34, db=58.34, Lipid ID=LMST03020529, METLIN ID=42458 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol","Ionization mode":"-","Mass":"492.3648","Retention Time":"14.089813","Score":"58.34","KEGG ID":"","MS1 Composite Spectrum":"(491.3575, 23382.95)(492.3606, 8502.18)(493.3584, 3848.6)(494.3589, 798.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 O3","Frequency":"16","HMP ID":"","LMP ID":"LMST03020529"},{"Metabolite":"10-Deacetyl-2-debenzoylbaccatin III","Annotations":"10-Deacetyl-2-debenzoylbaccatin III [ C22 H32 O9, overall=47.69, db=47.69, CAS ID=, KEGG ID=C11899, METLIN ID=64018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Deacetyl-2-debenzoylbaccatin III","Ionization mode":"+","Mass":"440.2013","Retention Time":"10.134687","Score":"47.69","KEGG ID":"C11899","MS1 Composite Spectrum":"(463.19, 4015.04)(441.2084, 18934.46)(442.2114, 4723.02)(458.2352, 48354.77)(459.2448, 23325.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O9","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"10-hydroxy-8E-Decene-2,4,6-triynoic acid","Annotations":"10-hydroxy-8E-Decene-2,4,6-triynoic acid [ C10 H8 O3, overall=85.60, db=85.60, Lipid ID=LMFA01030714, METLIN ID=74315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-hydroxy-8E-Decene-2,4,6-triynoic acid","Ionization mode":"+","Mass":"176.048","Retention Time":"9.509937","Score":"85.6","KEGG ID":"","MS1 Composite Spectrum":"(177.0552, 40869.09)(178.0586, 4763.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O3","Frequency":"16","HMP ID":"","LMP ID":"LMFA01030714"},{"Metabolite":"10-keto stearic acid +12.343689","Annotations":"10-keto stearic acid [ C18 H34 O3, overall=85.12, db=85.12, Lipid ID=LMFA01060066, METLIN ID=35760 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-keto stearic acid +12.343689","Ionization mode":"+","Mass":"298.251","Retention Time":"12.343689","Score":"85.12","KEGG ID":"","MS1 Composite Spectrum":"(281.2482, 5083.9)(282.2526, 1913.69)(321.2404, 17677.16)(322.244, 3628.89)(299.258, 13991.5)(300.2596, 3254.55)(316.2843, 6282.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"16","HMP ID":"","LMP ID":"LMFA01060066"},{"Metabolite":"127.9424@0.889625","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"127.9424@0.889625","Ionization mode":"+","Mass":"127.9424","Retention Time":"0.889625","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(150.9328, 7735.68)(278.8728, 12143.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"12-amino-dodecanoic acid","Annotations":"12-amino-dodecanoic acid [ C12 H25 N O2, overall=45.43, db=45.43, Lipid ID=LMFA01100005, METLIN ID=74858 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-amino-dodecanoic acid","Ionization mode":"+","Mass":"215.1891","Retention Time":"7.4171877","Score":"45.43","KEGG ID":"","MS1 Composite Spectrum":"(238.1779, 5787.11)(239.1705, 2232.04)(216.1965, 10808.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N O2","Frequency":"16","HMP ID":"","LMP ID":"LMFA01100005"},{"Metabolite":"13-Docosenamide","Annotations":"13-Docosenamide [ C22 H43 N O, overall=99.89, db=99.89, CAS ID=112-84-5, METLIN ID=64926 ]","CAS Number":"112-84-5","ChEBI ID":"","Compound Name":"13-Docosenamide","Ionization mode":"+","Mass":"337.3346","Retention Time":"14.393562","Score":"99.89","KEGG ID":"","MS1 Composite Spectrum":"(360.3236, 36717.39)(361.3263, 9628.03)(362.3294, 1435.89)(697.657, 4792.19)(698.6597, 2359.83)(338.3419, 156433.31)(339.3451, 38168.31)(340.3484, 4826.51)(675.6754, 23494.85)(676.6788, 10637.09)(677.6812, 2699.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 N O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"155.9546@0.9081874","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"155.9546@0.9081874","Ionization mode":"-","Mass":"155.9546","Retention Time":"0.9081874","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(310.9013, 22222.76)(311.9009, 4186.95)(312.8999, 4477.35)(154.9473, 31716.85)(155.947, 3000.35)(156.9452, 2219.29)(136.9367, 1611.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"15-hydroxy stearic acid -12.163124","Annotations":"15-hydroxy stearic acid [ C18 H36 O3, overall=98.61, db=98.61, Lipid ID=LMFA01050067, METLIN ID=35445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-hydroxy stearic acid -12.163124","Ionization mode":"-","Mass":"300.2656","Retention Time":"12.163124","Score":"98.61","KEGG ID":"","MS1 Composite Spectrum":"(299.2587, 172490.31)(300.2618, 32657.34)(301.2645, 4428.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"16","HMP ID":"","LMP ID":"LMFA01050067"},{"Metabolite":"15-hydroxy stearic acid -12.261374","Annotations":"15-hydroxy stearic acid [ C18 H36 O3, overall=80.84, db=80.84, Lipid ID=LMFA01050067, METLIN ID=35445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-hydroxy stearic acid -12.261374","Ionization mode":"-","Mass":"300.2656","Retention Time":"12.261374","Score":"80.84","KEGG ID":"","MS1 Composite Spectrum":"(299.2584, 9774.01)(300.2617, 2276.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"16","HMP ID":"","LMP ID":"LMFA01050067"},{"Metabolite":"17,20-dimethyl Prostaglandin F1?","Annotations":"17,20-dimethyl Prostaglandin F1? [ C22 H40 O5, overall=75.20, db=75.20, METLIN ID=45618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17,20-dimethyl Prostaglandin F1?","Ionization mode":"+","Mass":"384.2877","Retention Time":"12.736938","Score":"75.2","KEGG ID":"","MS1 Composite Spectrum":"(407.2768, 13045.4)(408.2816, 4095.24)(409.2886, 1308.78)(385.295, 2396.96)(402.3216, 17246.98)(403.3241, 5405.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H40 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"17,20-dimethyl Prostaglandin F1? +12.883561","Annotations":"17,20-dimethyl Prostaglandin F1? [ C22 H40 O5, overall=73.47, db=73.47, METLIN ID=45618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17,20-dimethyl Prostaglandin F1? +12.883561","Ionization mode":"+","Mass":"384.288","Retention Time":"12.883561","Score":"73.47","KEGG ID":"","MS1 Composite Spectrum":"(407.2769, 6879.85)(408.281, 2323.4)(409.2891, 1485.93)(402.322, 10598.71)(403.325, 3428.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H40 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"173.8765@0.9007499","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"173.8765@0.9007499","Ionization mode":"+","Mass":"173.8765","Retention Time":"0.9007499","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(196.8656, 115263.23)(370.7411, 53048.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"175.8734@0.90081245","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"175.8734@0.90081245","Ionization mode":"+","Mass":"175.8734","Retention Time":"0.90081245","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(198.8626, 109921.27)(374.7347, 86892.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=77.49, db=77.49, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone","Ionization mode":"-","Mass":"340.2063","Retention Time":"11.427875","Score":"77.49","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1991, 88730.35)(340.2024, 17387.75)(341.2002, 4410.25)(342.2009, 1048.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.650563","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=82.00, db=82.00, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.650563","Ionization mode":"-","Mass":"340.2062","Retention Time":"11.650563","Score":"82","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1989, 41550.05)(340.2025, 9511.72)(341.2, 2342.56)(342.2002, 738.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-(3'-Methylthio)propylmalic acid","Annotations":"2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=68.31, db=68.31, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(3'-Methylthio)propylmalic acid","Ionization mode":"+","Mass":"222.0573","Retention Time":"9.000063","Score":"68.31","KEGG ID":"C17214","MS1 Composite Spectrum":"(223.0644, 10796.76)(224.0655, 2404.69)(225.0641, 1332.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-(3'-Methylthio)propylmalic acid +10.822501","Annotations":"2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=67.18, db=67.18, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(3'-Methylthio)propylmalic acid +10.822501","Ionization mode":"+","Mass":"222.0572","Retention Time":"10.822501","Score":"67.18","KEGG ID":"C17214","MS1 Composite Spectrum":"(223.0643, 13527.7)(224.0654, 3502.49)(225.0632, 2003.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-(3'-Methylthio)propylmalic acid +12.602812","Annotations":"2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=68.26, db=68.26, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(3'-Methylthio)propylmalic acid +12.602812","Ionization mode":"+","Mass":"222.0568","Retention Time":"12.602812","Score":"68.26","KEGG ID":"C17214","MS1 Composite Spectrum":"(223.0644, 20250.0)(224.0656, 5146.84)(225.0628, 2733.36)(445.1203, 19512.2)(446.1212, 8504.23)(447.1185, 5474.71)(448.1194, 1618.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane","Annotations":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=69.14, db=69.14, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ]","CAS Number":"12/8/4329","ChEBI ID":"","Compound Name":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane","Ionization mode":"-","Mass":"317.9544","Retention Time":"0.870875","Score":"69.14","KEGG ID":"C14714","MS1 Composite Spectrum":"(316.9469, 124677.5)(317.9502, 6425.26)(318.9509, 2361.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 Cl4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dichloro-1,1-ethanediol","Annotations":"2,2-Dichloro-1,1-ethanediol [ C2 H4 Cl2 O2, overall=66.97, db=66.97, CAS ID=16086-14-9, KEGG ID=C14860, METLIN ID=70365 ]","CAS Number":"16086-14-9","ChEBI ID":"","Compound Name":"2,2-Dichloro-1,1-ethanediol","Ionization mode":"-","Mass":"175.9635","Retention Time":"0.82925","Score":"66.97","KEGG ID":"C14860","MS1 Composite Spectrum":"(174.9562, 159605.55)(175.96, 6084.3)(176.9592, 3243.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 Cl2 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate","Annotations":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate [ C27 H26 O5, overall=83.20, db=83.20, KEGG ID=C15027, METLIN ID=70521 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate","Ionization mode":"+","Mass":"452.1603","Retention Time":"10.135626","Score":"83.2","KEGG ID":"C15027","MS1 Composite Spectrum":"(453.1677, 78325.71)(454.1709, 22123.74)(455.1688, 9269.96)(456.1703, 1615.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H26 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.2856245","Annotations":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate [ C27 H26 O5, overall=81.97, db=81.97, KEGG ID=C15027, METLIN ID=70521 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.2856245","Ionization mode":"+","Mass":"452.1603","Retention Time":"10.2856245","Score":"81.97","KEGG ID":"C15027","MS1 Composite Spectrum":"(453.1675, 15443.52)(454.1708, 4502.94)(455.1693, 2051.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H26 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2,4.6-Trichloroanisole","Annotations":"2,4.6-Trichloroanisole [ C7 H5 Cl3 O, overall=58.28, db=58.28, CAS ID=87-40-1, KEGG ID=C11510, METLIN ID=69083 ]","CAS Number":"87-40-1","ChEBI ID":"","Compound Name":"2,4.6-Trichloroanisole","Ionization mode":"-","Mass":"209.9418","Retention Time":"0.90812504","Score":"58.28","KEGG ID":"C11510","MS1 Composite Spectrum":"(208.9345, 102162.06)(209.9341, 9589.9)(210.932, 40676.7)(211.9315, 4512.49)(212.9303, 2483.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 Cl3 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"25-hydroxyvitamin D2 / 25-hydroxyergocalciferol","Annotations":"25-hydroxyvitamin D2 / 25-hydroxyergocalciferol [ C28 H44 O2, overall=92.50, db=92.50, Lipid ID=LMST03010030, METLIN ID=41907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"25-hydroxyvitamin D2 / 25-hydroxyergocalciferol","Ionization mode":"+","Mass":"434.3147","Retention Time":"14.049187","Score":"92.5","KEGG ID":"","MS1 Composite Spectrum":"(435.3222, 36529.51)(436.328, 12109.46)(437.3323, 2187.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 O2","Frequency":"16","HMP ID":"","LMP ID":"LMST03010030"},{"Metabolite":"26:2(5Z,9Z)(24Me)","Annotations":"26:2(5Z,9Z)(24Me) [ C27 H50 O2, overall=74.04, db=74.04, Lipid ID=LMFA01020360, METLIN ID=73770 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26:2(5Z,9Z)(24Me)","Ionization mode":"+","Mass":"428.3611","Retention Time":"14.082313","Score":"74.04","KEGG ID":"","MS1 Composite Spectrum":"(429.3692, 7705.58)(430.3762, 2412.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H50 O2","Frequency":"16","HMP ID":"","LMP ID":"LMFA01020360"},{"Metabolite":"291.7907@0.9009374","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"291.7907@0.9009374","Ionization mode":"+","Mass":"291.7907","Retention Time":"0.9009374","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(314.7793, 106716.02)(606.57, 27799.0)(607.5724, 2296.91)(608.5675, 21760.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"293.7877@0.9009999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"293.7877@0.9009999","Ionization mode":"+","Mass":"293.7877","Retention Time":"0.9009999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(316.7764, 72313.38)(610.5632, 14440.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3-methyl-1-butanol","Annotations":"2-Amino-3-methyl-1-butanol [ C5 H13 N O, overall=87.88, db=87.88, CAS ID=473-75-6, METLIN ID=44703 ]","CAS Number":"473-75-6","ChEBI ID":"","Compound Name":"2-Amino-3-methyl-1-butanol","Ionization mode":"+","Mass":"103.0996","Retention Time":"0.96831256","Score":"87.88","KEGG ID":"","MS1 Composite Spectrum":"(104.1069, 221682.38)(105.1099, 14263.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone -3.4141874","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=99.59, db=99.59, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone -3.4141874","Ionization mode":"-","Mass":"165.0788","Retention Time":"3.4141874","Score":"99.59","KEGG ID":"","MS1 Composite Spectrum":"(164.0716, 96143.44)(165.0751, 9241.21)(166.0771, 753.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2E,4E,8E,10E-Dodecatetraenedioic acid","Annotations":"2E,4E,8E,10E-Dodecatetraenedioic acid [ C12 H14 O4, overall=82.07, db=82.07, Lipid ID=LMFA01170008, METLIN ID=74901 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,4E,8E,10E-Dodecatetraenedioic acid","Ionization mode":"+","Mass":"222.0901","Retention Time":"9.510126","Score":"82.07","KEGG ID":"","MS1 Composite Spectrum":"(245.0793, 16918.45)(246.0834, 2607.88)(223.0974, 40780.07)(224.1012, 5959.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O4","Frequency":"16","HMP ID":"","LMP ID":"LMFA01170008"},{"Metabolite":"2E-hexenol","Annotations":"2E-hexenol [ C6 H12 O, overall=99.75, db=99.75, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol","Ionization mode":"+","Mass":"117.1154","Retention Time":"1.3330001","Score":"99.75","KEGG ID":"","MS1 Composite Spectrum":"(118.1226, 1155633.9)(119.1261, 77243.35)(120.1287, 4423.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"16","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"2'-Hydroxy-2,4',6'-trimethoxychalcone +10.595875","Annotations":"2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=99.18, db=99.18, Lipid ID=LMPK12120205, METLIN ID=52009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-2,4',6'-trimethoxychalcone +10.595875","Ionization mode":"+","Mass":"314.1157","Retention Time":"10.595875","Score":"99.18","KEGG ID":"","MS1 Composite Spectrum":"(337.105, 37036.36)(338.1082, 7211.91)(339.1115, 1400.06)(315.1228, 22135.63)(316.126, 4695.01)(332.1498, 22899.46)(333.1562, 4793.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"16","HMP ID":"","LMP ID":"LMPK12120205"},{"Metabolite":"2-Iodophenol","Annotations":"2-Iodophenol [ C6 H5 I O, overall=55.10, db=55.10, CAS ID=533-58-4, KEGG ID=C01874, METLIN ID=65668 ]","CAS Number":"533-58-4","ChEBI ID":"","Compound Name":"2-Iodophenol","Ionization mode":"+","Mass":"219.9368","Retention Time":"0.8828751","Score":"55.1","KEGG ID":"C01874","MS1 Composite Spectrum":"(242.9261, 116371.34)(243.9299, 4266.55)(244.9249, 10124.04)(440.8816, 10457.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 I O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-tridecanedioic acid +11.010625","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=93.19, db=93.19, Lipid ID=LMFA01170015, METLIN ID=74906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid +11.010625","Ionization mode":"+","Mass":"258.184","Retention Time":"11.010625","Score":"93.19","KEGG ID":"","MS1 Composite Spectrum":"(241.1807, 30601.48)(242.1844, 5312.15)(281.1737, 525753.06)(282.1765, 84852.26)(283.1792, 10770.67)(284.183, 840.59)(539.3557, 84000.45)(540.3589, 26128.33)(541.3611, 5597.75)(259.1917, 363848.9)(260.1945, 57024.25)(261.1969, 7811.22)(262.1988, 768.21)(276.2151, 6599.06)(277.2162, 2555.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"16","HMP ID":"","LMP ID":"LMFA01170015"},{"Metabolite":"2-methyl-tridecanedioic acid -10.990562","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=95.64, db=95.64, METLIN ID=35972 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid -10.990562","Ionization mode":"-","Mass":"258.1826","Retention Time":"10.990562","Score":"95.64","KEGG ID":"","MS1 Composite Spectrum":"(257.1756, 21567.76)(258.1787, 2618.97)(259.1826, 652.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-4-hydroxy-5-aminovalerate","Annotations":"2-Oxo-4-hydroxy-5-aminovalerate [ C5 H9 N O4, overall=99.79, db=99.79, CAS ID=, KEGG ID=C05941, METLIN ID=63484 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxo-4-hydroxy-5-aminovalerate","Ionization mode":"-","Mass":"147.0531","Retention Time":"0.9383124","Score":"99.79","KEGG ID":"C05941","MS1 Composite Spectrum":"(146.0459, 157727.92)(147.0493, 9989.23)(148.0517, 1705.97)(128.035, 10864.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-octadecanoic acid -12.331188","Annotations":"2-oxo-octadecanoic acid [ C18 H34 O3, overall=77.58, db=77.58, KEGG ID=C00869, METLIN ID=35809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-octadecanoic acid -12.331188","Ionization mode":"-","Mass":"298.2499","Retention Time":"12.331188","Score":"77.58","KEGG ID":"C00869","MS1 Composite Spectrum":"(297.2424, 10573.03)(298.2459, 2551.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-propyl-tridecanoic acid","Annotations":"2-propyl-tridecanoic acid [ C16 H32 O2, overall=98.23, db=98.23, Lipid ID=LMFA01020165, METLIN ID=73616 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-propyl-tridecanoic acid","Ionization mode":"-","Mass":"256.2397","Retention Time":"13.428312","Score":"98.23","KEGG ID":"","MS1 Composite Spectrum":"(511.4711, 1557.09)(255.2323, 82421.75)(256.2361, 15165.7)(257.2389, 1834.6)(301.2381, 1821.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O2","Frequency":"16","HMP ID":"","LMP ID":"LMFA01020165"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid -10.603313","Annotations":"3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid [ C24 H38 O4, overall=79.64, db=79.64, METLIN ID=42926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid -10.603313","Ionization mode":"-","Mass":"390.2758","Retention Time":"10.603313","Score":"79.64","KEGG ID":"","MS1 Composite Spectrum":"(779.5454, 4505.82)(780.5481, 2519.06)(389.2686, 163294.11)(390.2719, 42775.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.0494995","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.65, db=99.65, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.0494995","Ionization mode":"+","Mass":"390.2774","Retention Time":"14.0494995","Score":"99.65","KEGG ID":"C11637","MS1 Composite Spectrum":"(413.2665, 151314.3)(414.2697, 39211.88)(415.2727, 7081.28)(416.2733, 411.58)(803.5416, 30471.72)(804.5449, 17078.69)(805.5474, 4860.09)(391.2847, 138781.2)(392.2878, 39226.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.3793125","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=96.01, db=96.01, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.3793125","Ionization mode":"+","Mass":"390.2773","Retention Time":"9.3793125","Score":"96.01","KEGG ID":"C11637","MS1 Composite Spectrum":"(373.2734, 3435.04)(413.2667, 285736.7)(414.2699, 74482.03)(415.2726, 10731.48)(416.277, 1238.95)(803.5443, 154240.97)(804.5474, 80026.7)(805.5494, 23430.01)(806.552, 4138.46)(391.2855, 344940.5)(392.288, 97177.08)(393.2909, 15066.25)(394.2934, 1616.97)(408.309, 1163.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.894125","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.06, db=99.06, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.894125","Ionization mode":"+","Mass":"390.277","Retention Time":"9.894125","Score":"99.06","KEGG ID":"C11637","MS1 Composite Spectrum":"(373.2739, 6637.61)(374.2784, 1967.73)(413.2668, 257008.61)(414.2701, 66651.79)(415.2729, 10367.04)(416.2761, 1269.48)(803.5451, 646078.7)(804.5487, 344937.44)(805.5509, 100824.57)(806.5525, 21096.12)(807.5591, 3448.84)(391.2846, 1132371.0)(392.2885, 312877.94)(393.291, 50305.74)(394.2934, 5694.67)(408.311, 43073.19)(409.3143, 11577.43)(410.3185, 1945.22)(798.5894, 227489.67)(799.5925, 122280.38)(800.5945, 35595.57)(801.5978, 7296.9)(781.56, 3582.66)(782.5638, 2078.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.5893755","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=97.84, db=97.84, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.5893755","Ionization mode":"-","Mass":"392.292","Retention Time":"10.5893755","Score":"97.84","KEGG ID":"","MS1 Composite Spectrum":"(783.5783, 550866.9)(784.5814, 300337.5)(785.5838, 85801.3)(786.5863, 16719.49)(787.5892, 2849.46)(391.2846, 653122.5)(392.2878, 178466.62)(393.2903, 25223.23)(394.2929, 3569.65)(451.3037, 1684.65)(437.2894, 94237.78)(438.2929, 27576.41)(439.2954, 4953.65)(440.2979, 587.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.709938","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=96.96, db=96.96, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.709938","Ionization mode":"-","Mass":"392.2913","Retention Time":"9.709938","Score":"96.96","KEGG ID":"","MS1 Composite Spectrum":"(783.5769, 19961.76)(784.5802, 9780.86)(785.5835, 3084.09)(391.2844, 307013.75)(392.2877, 77915.11)(393.2904, 10928.59)(394.2925, 1551.36)(437.2894, 1255.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chol-7-en-24-oic Acid","Annotations":"3?-Hydroxy-5?-chol-7-en-24-oic Acid [ C24 H38 O3, overall=74.76, db=74.76, METLIN ID=42791 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chol-7-en-24-oic Acid","Ionization mode":"+","Mass":"396.2642","Retention Time":"13.735687","Score":"74.76","KEGG ID":"","MS1 Composite Spectrum":"(397.2713, 35150.09)(398.2749, 9282.84)(399.27, 4558.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"301.819@0.89331245","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"301.819@0.89331245","Ionization mode":"+","Mass":"301.819","Retention Time":"0.89331245","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(324.8085, 33409.34)(626.6255, 7881.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +1.045","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=87.62, db=87.62, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal +1.045","Ionization mode":"+","Mass":"115.0634","Retention Time":"1.045","Score":"87.62","KEGG ID":"C18170","MS1 Composite Spectrum":"(138.0534, 19924.28)(116.0705, 1176794.1)(117.074, 74316.91)(231.1357, 9274.2)(232.1357, 2108.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-Butylidene-7-hydroxyphthalide","Annotations":"3-Butylidene-7-hydroxyphthalide [ C12 H12 O3, overall=78.40, db=78.40, CAS ID=93236-67-0, KEGG ID=C09921, METLIN ID=68011 ]","CAS Number":"93236-67-0","ChEBI ID":"","Compound Name":"3-Butylidene-7-hydroxyphthalide","Ionization mode":"+","Mass":"204.0795","Retention Time":"11.82025","Score":"78.4","KEGG ID":"C09921","MS1 Composite Spectrum":"(205.0868, 23066.05)(206.0905, 4006.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-Butylidene-7-hydroxyphthalide +11.980751","Annotations":"3-Butylidene-7-hydroxyphthalide [ C12 H12 O3, overall=80.33, db=80.33, CAS ID=93236-67-0, KEGG ID=C09921, METLIN ID=68011 ]","CAS Number":"93236-67-0","ChEBI ID":"","Compound Name":"3-Butylidene-7-hydroxyphthalide +11.980751","Ionization mode":"+","Mass":"204.0795","Retention Time":"11.980751","Score":"80.33","KEGG ID":"C09921","MS1 Composite Spectrum":"(205.0868, 21206.08)(206.0896, 3518.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine +3.5965626","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=97.35, db=97.35, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +3.5965626","Ionization mode":"+","Mass":"159.09","Retention Time":"3.5965626","Score":"97.35","KEGG ID":"C02636","MS1 Composite Spectrum":"(142.0864, 14477.09)(182.0795, 14406.46)(183.0772, 1380.48)(341.1731, 1858.8)(160.0974, 128166.57)(161.1005, 11267.75)(162.1065, 1664.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-1-indanone +10.597","Annotations":"3-Hydroxy-1-indanone [ C9 H8 O2, overall=85.95, db=85.95, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ]","CAS Number":"26976-59-0","ChEBI ID":"","Compound Name":"3-Hydroxy-1-indanone +10.597","Ionization mode":"+","Mass":"148.0528","Retention Time":"10.597","Score":"85.95","KEGG ID":"C07720","MS1 Composite Spectrum":"(149.0601, 33475.0)(150.064, 3462.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-1-indanone +6.8403754","Annotations":"3-Hydroxy-1-indanone [ C9 H8 O2, overall=87.17, db=87.17, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ]","CAS Number":"26976-59-0","ChEBI ID":"","Compound Name":"3-Hydroxy-1-indanone +6.8403754","Ionization mode":"+","Mass":"148.0527","Retention Time":"6.8403754","Score":"87.17","KEGG ID":"C07720","MS1 Composite Spectrum":"(149.06, 34376.76)(150.0631, 3357.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-3-methyl-2-oxo-pentanoic acid","Annotations":"3-hydroxy-3-methyl-2-oxo-pentanoic acid [ C6 H10 O4, overall=98.49, db=98.49, KEGG ID=C04237, METLIN ID=34692 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-3-methyl-2-oxo-pentanoic acid","Ionization mode":"+","Mass":"146.0581","Retention Time":"11.010188","Score":"98.49","KEGG ID":"C04237","MS1 Composite Spectrum":"(129.0547, 58011.26)(130.0583, 4598.45)(147.0656, 119291.77)(148.0691, 7905.04)(149.0674, 2290.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-ketosphingosine","Annotations":"3-ketosphingosine [ C18 H35 N O2, overall=46.74, db=46.74, CAS ID=19767-16-9, KEGG ID=C06121, METLIN ID=43208 ]","CAS Number":"19767-16-9","ChEBI ID":"","Compound Name":"3-ketosphingosine","Ionization mode":"+","Mass":"297.2667","Retention Time":"11.843876","Score":"46.74","KEGG ID":"C06121","MS1 Composite Spectrum":"(280.263, 4987.93)(320.2555, 10361.04)(298.2745, 10015.88)(299.2741, 1687.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3-ketosphingosine +11.975686","Annotations":"3-ketosphingosine [ C18 H35 N O2, overall=47.48, db=47.48, CAS ID=19767-16-9, KEGG ID=C06121, METLIN ID=43208 ]","CAS Number":"19767-16-9","ChEBI ID":"","Compound Name":"3-ketosphingosine +11.975686","Ionization mode":"+","Mass":"297.2669","Retention Time":"11.975686","Score":"47.48","KEGG ID":"C06121","MS1 Composite Spectrum":"(280.264, 7850.98)(320.2562, 11265.75)(298.2732, 6539.84)(299.2669, 2638.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol","Annotations":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=98.44, db=98.44, CAS ID=64603-91-4, KEGG ID=C13693, METLIN ID=69640 ]","CAS Number":"64603-91-4","ChEBI ID":"","Compound Name":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol","Ionization mode":"+","Mass":"140.0589","Retention Time":"1.0451249","Score":"98.44","KEGG ID":"C13693","MS1 Composite Spectrum":"(163.048, 9290.01)(141.0661, 1006605.1)(142.0694, 73114.27)(143.0775, 9715.42)(158.0914, 2021.43)(298.1492, 3006.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4,5-epoxy-17R-HDHA","Annotations":"4,5-epoxy-17R-HDHA [ C25 H34 O4, overall=92.29, db=92.29, Lipid ID=LMFA04000078, METLIN ID=75237 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,5-epoxy-17R-HDHA","Ionization mode":"+","Mass":"398.2436","Retention Time":"11.801938","Score":"92.29","KEGG ID":"","MS1 Composite Spectrum":"(421.2335, 62703.91)(422.2369, 12408.18)(423.239, 2252.79)(399.2524, 372978.38)(400.2548, 83055.5)(401.257, 12922.43)(402.2612, 1561.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 O4","Frequency":"16","HMP ID":"","LMP ID":"LMFA04000078"},{"Metabolite":"4-Amino-2-methyl-5-phosphomethylpyrimidine","Annotations":"4-Amino-2-methyl-5-phosphomethylpyrimidine [ C6 H10 N3 O4 P, overall=60.44, db=60.44, CAS ID=945-94-8, KEGG ID=C04556, METLIN ID=3353 ]","CAS Number":"945-94-8","ChEBI ID":"","Compound Name":"4-Amino-2-methyl-5-phosphomethylpyrimidine","Ionization mode":"+","Mass":"236.066","Retention Time":"4.533375","Score":"60.44","KEGG ID":"C04556","MS1 Composite Spectrum":"(237.0733, 71614.16)(238.0764, 8120.42)(239.0722, 7015.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N3 O4 P","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxytrimethoprim","Annotations":"4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=78.44, db=78.44, CAS ID=21253-58-7, METLIN ID=2962 ]","CAS Number":"21253-58-7","ChEBI ID":"","Compound Name":"4'-Hydroxytrimethoprim","Ionization mode":"+","Mass":"276.1218","Retention Time":"6.060312","Score":"78.44","KEGG ID":"","MS1 Composite Spectrum":"(299.1111, 7762.42)(300.1153, 1609.5)(277.1294, 2732.11)(294.1559, 6775.26)(295.1589, 1203.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxytrimethoprim +7.9788747","Annotations":"4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=80.09, db=80.09, CAS ID=21253-58-7, METLIN ID=2962 ]","CAS Number":"21253-58-7","ChEBI ID":"","Compound Name":"4'-Hydroxytrimethoprim +7.9788747","Ionization mode":"+","Mass":"276.1216","Retention Time":"7.9788747","Score":"80.09","KEGG ID":"","MS1 Composite Spectrum":"(299.1107, 18602.6)(300.1143, 2603.9)(277.129, 28123.42)(278.1343, 3934.79)(294.1556, 9280.2)(295.1564, 1297.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4-keto palmitic acid","Annotations":"4-keto palmitic acid [ C16 H30 O3, overall=96.73, db=96.73, Lipid ID=LMFA01060052, METLIN ID=35746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-keto palmitic acid","Ionization mode":"+","Mass":"270.2202","Retention Time":"10.392687","Score":"96.73","KEGG ID":"","MS1 Composite Spectrum":"(293.2094, 106452.66)(294.213, 19099.96)(295.2217, 1841.24)(271.2298, 1244.12)(288.254, 82539.26)(289.2571, 14357.82)(290.2573, 2080.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"16","HMP ID":"","LMP ID":"LMFA01060052"},{"Metabolite":"4-Methylhistamine","Annotations":"4-Methylhistamine [ C6 H11 N3, overall=76.22, db=76.22, CAS ID=36507-31-0, KEGG ID=C17929, METLIN ID=71951 ]","CAS Number":"36507-31-0","ChEBI ID":"","Compound Name":"4-Methylhistamine","Ionization mode":"-","Mass":"171.0991","Retention Time":"3.4134998","Score":"76.22","KEGG ID":"C17929","MS1 Composite Spectrum":"(170.0919, 145340.16)(171.0951, 4858.94)(172.0966, 1030.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4-PIOL","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=84.63, db=84.63, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ]","CAS Number":"132033-91-1","ChEBI ID":"","Compound Name":"4-PIOL","Ionization mode":"+","Mass":"168.0883","Retention Time":"0.876","Score":"84.63","KEGG ID":"C13710","MS1 Composite Spectrum":"(191.0773, 182696.52)(192.0803, 14928.77)(193.0837, 1642.12)(359.1643, 11606.3)(169.0953, 68240.18)(170.0976, 6017.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"57.959@0.8974375","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"57.959@0.8974375","Ionization mode":"+","Mass":"57.959","Retention Time":"0.8974375","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(80.9481, 418682.16)(138.9065, 64337.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"59.9557@0.8976251","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"59.9557@0.8976251","Ionization mode":"+","Mass":"59.9557","Retention Time":"0.8976251","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(82.9448, 133985.28)(142.9007, 8327.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid","Annotations":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=39.98, db=39.98, Lipid ID=LMFA01050262, METLIN ID=74626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid","Ionization mode":"+","Mass":"164.0441","Retention Time":"0.83656245","Score":"39.98","KEGG ID":"","MS1 Composite Spectrum":"(165.0514, 177772.55)(166.0529, 33375.42)(167.0495, 27635.97)(168.0523, 2145.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O3","Frequency":"16","HMP ID":"","LMP ID":"LMFA01050262"},{"Metabolite":"5-Hydroxymethyl-2-furaldehyde +11.819752","Annotations":"5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=55.34, db=55.34, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ]","CAS Number":"67-47-0","ChEBI ID":"","Compound Name":"5-Hydroxymethyl-2-furaldehyde +11.819752","Ionization mode":"+","Mass":"148.0164","Retention Time":"11.819752","Score":"55.34","KEGG ID":"C11101","MS1 Composite Spectrum":"(149.0235, 50182.34)(150.0274, 4754.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"5-methyl-octadecanoic acid","Annotations":"5-methyl-octadecanoic acid [ C19 H38 O2, overall=83.96, db=83.96, METLIN ID=34606 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-methyl-octadecanoic acid","Ionization mode":"+","Mass":"315.314","Retention Time":"10.892875","Score":"83.96","KEGG ID":"","MS1 Composite Spectrum":"(316.3213, 10219.92)(317.3241, 2408.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"5S-HETE di-endoperoxide","Annotations":"5S-HETE di-endoperoxide [ C20 H34 O8, overall=82.70, db=82.70, Lipid ID=LMFA03000011, METLIN ID=74966 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5S-HETE di-endoperoxide","Ionization mode":"+","Mass":"402.2257","Retention Time":"12.385064","Score":"82.7","KEGG ID":"","MS1 Composite Spectrum":"(425.2147, 6761.36)(426.2179, 1564.0)(403.2323, 4234.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O8","Frequency":"16","HMP ID":"","LMP ID":"LMFA03000011"},{"Metabolite":"6,8-dihydroxy-octanoic acid","Annotations":"6,8-dihydroxy-octanoic acid [ C8 H16 O4, overall=63.83, db=63.83, Lipid ID=LMFA01050228, METLIN ID=74602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6,8-dihydroxy-octanoic acid","Ionization mode":"-","Mass":"236.1281","Retention Time":"8.741625","Score":"63.83","KEGG ID":"","MS1 Composite Spectrum":"(235.1207, 9246.82)(236.1233, 1480.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O4","Frequency":"16","HMP ID":"","LMP ID":"LMFA01050228"},{"Metabolite":"6-ethyl-dodecanoic acid","Annotations":"6-ethyl-dodecanoic acid [ C14 H28 O2, overall=83.59, db=83.59, METLIN ID=34590 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-ethyl-dodecanoic acid","Ionization mode":"-","Mass":"228.2086","Retention Time":"12.809501","Score":"83.59","KEGG ID":"","MS1 Composite Spectrum":"(227.2011, 13365.07)(228.2046, 2448.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"82.0032@0.88031244","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"82.0032@0.88031244","Ionization mode":"+","Mass":"82.0032","Retention Time":"0.88031244","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(104.9922, 80112.62)(105.9963, 2473.97)(186.9962, 19134.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid +12.447687","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=59.56, db=59.56, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid +12.447687","Ionization mode":"+","Mass":"286.2152","Retention Time":"12.447687","Score":"59.56","KEGG ID":"","MS1 Composite Spectrum":"(309.2048, 5948.6)(310.207, 2242.95)(311.2125, 1729.78)(287.2222, 5530.59)(288.2272, 2050.86)(304.2486, 11438.9)(305.2466, 3961.42)(306.2512, 906.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"16","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"Acetophenazine","Annotations":"Acetophenazine [ C23 H29 N3 O2 S, overall=81.47, db=81.47, CAS ID=2751-68-0, KEGG ID=C06807, METLIN ID=66555 ]","CAS Number":"2751-68-0","ChEBI ID":"","Compound Name":"Acetophenazine","Ionization mode":"+","Mass":"433.1818","Retention Time":"3.339625","Score":"81.47","KEGG ID":"C06807","MS1 Composite Spectrum":"(434.1896, 423966.97)(435.1916, 99742.81)(436.1875, 51322.83)(437.1891, 9761.74)(438.1906, 2345.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N3 O2 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylcholine","Annotations":"Acetylcholine [ C7 H16 N O2, overall=99.45, db=99.45, CAS ID=51-84-3, KEGG ID=C01996, METLIN ID=57, HMP ID=HMDB00895 ]","CAS Number":"51-84-3","ChEBI ID":"","Compound Name":"Acetylcholine","Ionization mode":"+","Mass":"145.1106","Retention Time":"1.0855","Score":"99.45","KEGG ID":"C01996","MS1 Composite Spectrum":"(168.1026, 2254.2)(146.1178, 1091264.1)(147.1211, 83093.41)(148.1223, 9296.32)(291.2281, 46732.01)(292.2313, 7171.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N O2","Frequency":"16","HMP ID":"HMDB00895","LMP ID":""},{"Metabolite":"Acetylenedicarboxylate","Annotations":"Acetylenedicarboxylate [ C4 H2 O4, overall=71.04, db=71.04, CAS ID=142-45-0, KEGG ID=C03248, METLIN ID=63238 ]","CAS Number":"142-45-0","ChEBI ID":"","Compound Name":"Acetylenedicarboxylate","Ionization mode":"-","Mass":"113.993","Retention Time":"0.87206244","Score":"71.04","KEGG ID":"C03248","MS1 Composite Spectrum":"(112.9856, 191913.0)(113.9891, 4719.85)(114.9903, 2092.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- -10.724501","Annotations":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- [ C17 H26 O3, overall=80.99, db=80.99, Lipid ID=LMFA01050258, METLIN ID=74623 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- -10.724501","Ionization mode":"-","Mass":"278.1875","Retention Time":"10.724501","Score":"80.99","KEGG ID":"","MS1 Composite Spectrum":"(277.1804, 8073.09)(278.1832, 1799.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O3","Frequency":"16","HMP ID":"","LMP ID":"LMFA01050258"},{"Metabolite":"Aclacinomycin S","Annotations":"Aclacinomycin S [ C36 H45 N O13, overall=83.93, db=83.93, KEGG ID=C18635, METLIN ID=72426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Aclacinomycin S","Ionization mode":"-","Mass":"699.2921","Retention Time":"12.844124","Score":"83.93","KEGG ID":"C18635","MS1 Composite Spectrum":"(698.2849, 14792.32)(699.2891, 5863.51)(700.2909, 1089.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H45 N O13","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp Ser","Annotations":"Ala Trp Ser [ C17 H22 N4 O5, overall=43.95, db=43.95, METLIN ID=16464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp Ser","Ionization mode":"+","Mass":"362.1582","Retention Time":"7.033375","Score":"43.95","KEGG ID":"","MS1 Composite Spectrum":"(385.1471, 6181.16)(363.1686, 1631.78)(380.1921, 4970.05)(381.1927, 1634.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"allopurinol +1.6051251","Annotations":"allopurinol [ C5 H4 N4 O, overall=89.29, db=89.29, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ]","CAS Number":"315-30-0","ChEBI ID":"","Compound Name":"allopurinol +1.6051251","Ionization mode":"+","Mass":"136.0387","Retention Time":"1.6051251","Score":"89.29","KEGG ID":"C06816","MS1 Composite Spectrum":"(159.0281, 22910.99)(160.032, 1644.27)(295.0673, 2475.86)(137.0458, 115808.66)(138.0492, 9497.87)(139.0509, 5896.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Alloxydim","Annotations":"Alloxydim [ C17 H25 N O5, overall=96.52, db=96.52, CAS ID=55634-91-8, KEGG ID=C18772, METLIN ID=72543 ]","CAS Number":"55634-91-8","ChEBI ID":"","Compound Name":"Alloxydim","Ionization mode":"-","Mass":"323.1723","Retention Time":"10.69","Score":"96.52","KEGG ID":"C18772","MS1 Composite Spectrum":"(322.165, 54873.05)(323.1683, 11175.25)(324.1709, 1697.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"all-trans-hexaprenyl diphosphate","Annotations":"all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=92.38, db=92.38, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-hexaprenyl diphosphate","Ionization mode":"+","Mass":"603.347","Retention Time":"5.3835","Score":"92.38","KEGG ID":"C01230","MS1 Composite Spectrum":"(604.3548, 622578.7)(605.3577, 195476.8)(606.3593, 45879.0)(607.3624, 7854.04)(608.3641, 820.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"16","HMP ID":"","LMP ID":"LMPR03030005"},{"Metabolite":"aluminum acetate","Annotations":"aluminum acetate [ C6 H9 Al O6, overall=83.58, db=83.58, CAS ID=139-12-8, METLIN ID=4000 ]","CAS Number":"139-12-8","ChEBI ID":"","Compound Name":"aluminum acetate","Ionization mode":"-","Mass":"250.0281","Retention Time":"0.9624375","Score":"83.58","KEGG ID":"","MS1 Composite Spectrum":"(249.0212, 64352.51)(250.0269, 3406.28)(251.0249, 1722.88)(231.0136, 7603.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 Al O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Anhalonidine +1.3523124","Annotations":"Anhalonidine [ C12 H17 N O3, overall=95.35, db=95.35, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +1.3523124","Ionization mode":"+","Mass":"245.1021","Retention Time":"1.3523124","Score":"95.35","KEGG ID":"C16704","MS1 Composite Spectrum":"(246.1093, 92511.54)(247.1134, 10961.13)(248.1142, 2147.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Aspidinol","Annotations":"Aspidinol [ C12 H16 O4, overall=86.19, db=86.19, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ]","CAS Number":"519-40-4","ChEBI ID":"","Compound Name":"Aspidinol","Ionization mode":"-","Mass":"224.1046","Retention Time":"7.8015633","Score":"86.19","KEGG ID":"C10673","MS1 Composite Spectrum":"(223.0975, 15672.05)(224.101, 2318.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a monosaccharide +11.7942505","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=94.72, db=94.72, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide +11.7942505","Ionization mode":"+","Mass":"759.4555","Retention Time":"11.7942505","Score":"94.72","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.4631, 15082.14)(761.4682, 6955.5)(762.4681, 2448.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Benzal chloride","Annotations":"Benzal chloride [ C7 H6 Cl2, overall=58.13, db=58.13, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ]","CAS Number":"98-87-3","ChEBI ID":"","Compound Name":"Benzal chloride","Ionization mode":"-","Mass":"159.9859","Retention Time":"0.8296875","Score":"58.13","KEGG ID":"C19165","MS1 Composite Spectrum":"(158.9786, 271300.06)(159.9801, 43602.35)(160.9768, 37776.4)(161.9813, 1715.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Betaine +1.23025","Annotations":"Betaine [ C5 H12 N O2, overall=99.83, db=99.83, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ]","CAS Number":"107-43-7","ChEBI ID":"","Compound Name":"Betaine +1.23025","Ionization mode":"+","Mass":"100.0524","Retention Time":"1.23025","Score":"99.83","KEGG ID":"C00719","MS1 Composite Spectrum":"(101.0601, 357544.4)(102.0634, 23952.85)(103.0655, 2397.28)(118.0863, 746185.6)(119.0897, 45977.2)(120.0913, 4594.73)(218.1394, 1542.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O2","Frequency":"16","HMP ID":"HMDB00043","LMP ID":""},{"Metabolite":"Bis (2-hydroxypropyl) amine","Annotations":"Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=99.21, db=99.21, CAS ID=110-97-4, METLIN ID=44741 ]","CAS Number":"110-97-4","ChEBI ID":"","Compound Name":"Bis (2-hydroxypropyl) amine","Ionization mode":"+","Mass":"133.1104","Retention Time":"1.4601251","Score":"99.21","KEGG ID":"","MS1 Composite Spectrum":"(134.1178, 210222.89)(135.1212, 16526.88)(136.1232, 1498.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Bis (2-hydroxypropyl) amine +1.6224375","Annotations":"Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=98.89, db=98.89, CAS ID=110-97-4, METLIN ID=44741 ]","CAS Number":"110-97-4","ChEBI ID":"","Compound Name":"Bis (2-hydroxypropyl) amine +1.6224375","Ionization mode":"+","Mass":"133.1105","Retention Time":"1.6224375","Score":"98.89","KEGG ID":"","MS1 Composite Spectrum":"(156.1024, 2089.06)(134.1179, 264930.0)(135.1213, 20434.81)(136.1234, 1965.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Buthiobate","Annotations":"Buthiobate [ C21 H28 N2 S2, overall=63.83, db=63.83, CAS ID=51308-54-4, KEGG ID=C18930, METLIN ID=72691 ]","CAS Number":"51308-54-4","ChEBI ID":"","Compound Name":"Buthiobate","Ionization mode":"-","Mass":"432.1898","Retention Time":"10.015688","Score":"63.83","KEGG ID":"C18930","MS1 Composite Spectrum":"(431.1829, 7440.35)(432.1851, 2031.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N2 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H22 O4","Annotations":"[ C10 H22 O4, overall=47.17, db=0.00, mfg=94.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H22 O4","Ionization mode":"+","Mass":"206.1525","Retention Time":"6.713875","Score":"47.17","KEGG ID":"","MS1 Composite Spectrum":"(207.1598, 25816.45)(208.1628, 3375.49)(209.1568, 617.39)(224.1864, 14143.84)(225.1893, 2844.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H22 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H8 N O S3","Annotations":"[ C10 H8 N O S3, overall=37.78, db=0.00, mfg=75.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H8 N O S3","Ionization mode":"+","Mass":"253.9762","Retention Time":"0.8786875","Score":"37.78","KEGG ID":"","MS1 Composite Spectrum":"(254.9835, 43736.86)(255.9863, 2748.98)(256.9934, 4134.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N O S3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H12 N4 O","Annotations":"[ C11 H12 N4 O, overall=42.29, db=0.00, mfg=84.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H12 N4 O","Ionization mode":"+","Mass":"216.1005","Retention Time":"6.0420628","Score":"42.29","KEGG ID":"","MS1 Composite Spectrum":"(239.0909, 3392.31)(217.1078, 30278.41)(218.1113, 3561.03)(234.1345, 15765.26)(235.1372, 2957.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H6 Cl2 N5 O6 S4","Annotations":"[ C11 H6 Cl2 N5 O6 S4, overall=43.88, db=0.00, mfg=87.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H6 Cl2 N5 O6 S4","Ionization mode":"-","Mass":"501.8582","Retention Time":"0.87324995","Score":"43.88","KEGG ID":"","MS1 Composite Spectrum":"(500.8506, 43149.6)(501.8538, 2817.82)(502.8481, 29731.99)(503.8505, 2094.38)(504.8438, 9453.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H6 Cl2 N5 O6 S4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H17 O2","Annotations":"[ C12 H17 O2, overall=40.81, db=0.00, mfg=81.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H17 O2","Ionization mode":"-","Mass":"193.1226","Retention Time":"9.453937","Score":"40.81","KEGG ID":"","MS1 Composite Spectrum":"(192.1149, 7658.53)(193.1201, 1034.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 O15","Annotations":"[ C12 H2 O15, overall=40.52, db=0.00, mfg=81.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 O15","Ionization mode":"-","Mass":"385.9413","Retention Time":"0.8699376","Score":"40.52","KEGG ID":"","MS1 Composite Spectrum":"(384.934, 71164.02)(385.9374, 5242.6)(386.9379, 1697.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 O15","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H23 N O3","Annotations":"[ C12 H23 N O3, overall=40.38, db=0.00, mfg=80.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H23 N O3","Ionization mode":"+","Mass":"229.1692","Retention Time":"7.2073135","Score":"40.38","KEGG ID":"","MS1 Composite Spectrum":"(212.1661, 11674.18)(252.1585, 15019.82)(230.176, 17680.1)(231.1797, 2870.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H25 Cl N4 O2 S4","Annotations":"[ C12 H25 Cl N4 O2 S4, overall=48.81, db=0.00, mfg=97.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H25 Cl N4 O2 S4","Ionization mode":"-","Mass":"420.0545","Retention Time":"9.453312","Score":"48.81","KEGG ID":"","MS1 Composite Spectrum":"(419.0474, 5309.58)(420.049, 1076.94)(421.0443, 3036.78)(422.0488, 616.44)(423.0445, 441.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 Cl N4 O2 S4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H26 O3","Annotations":"[ C12 H26 O3, overall=48.44, db=0.00, mfg=96.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 O3","Ionization mode":"+","Mass":"218.1889","Retention Time":"10.255438","Score":"48.44","KEGG ID":"","MS1 Composite Spectrum":"(241.1779, 21728.67)(242.1827, 3580.4)(219.1963, 49228.0)(220.1995, 6807.72)(221.1991, 1058.65)(236.2227, 40557.63)(237.2258, 6093.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H26 O3 +11.065876","Annotations":"[ C12 H26 O3, overall=42.25, db=0.00, mfg=84.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 O3 +11.065876","Ionization mode":"+","Mass":"218.1889","Retention Time":"11.065876","Score":"42.25","KEGG ID":"","MS1 Composite Spectrum":"(241.1802, 2582.04)(219.196, 16541.56)(220.2, 2419.81)(236.2226, 14039.84)(237.2251, 2248.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H26 O7","Annotations":"[ C12 H26 O7, overall=49.17, db=0.00, mfg=98.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 O7","Ionization mode":"+","Mass":"282.1682","Retention Time":"4.3468127","Score":"49.17","KEGG ID":"","MS1 Composite Spectrum":"(283.1754, 17132.12)(284.179, 2189.98)(285.1808, 1726.77)(300.2022, 143199.61)(301.2052, 20843.16)(302.2039, 4449.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O7","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H20 O4","Annotations":"[ C13 H20 O4, overall=42.66, db=0.00, mfg=85.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H20 O4","Ionization mode":"-","Mass":"240.1359","Retention Time":"9.890313","Score":"42.66","KEGG ID":"","MS1 Composite Spectrum":"(239.1285, 15775.99)(240.1319, 2533.5)(299.1537, 1100.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H25 N O3","Annotations":"[ C13 H25 N O3, overall=49.02, db=0.00, mfg=98.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H25 N O3","Ionization mode":"+","Mass":"243.1842","Retention Time":"7.8264995","Score":"49.02","KEGG ID":"","MS1 Composite Spectrum":"(226.1808, 36150.63)(227.1823, 4858.96)(266.1733, 35353.32)(267.1748, 6255.57)(268.1708, 1486.35)(244.1912, 64478.41)(245.1945, 10700.14)(246.1963, 1674.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H27 N5 O2 S","Annotations":"[ C13 H27 N5 O2 S, overall=41.22, db=0.00, mfg=82.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H27 N5 O2 S","Ionization mode":"+","Mass":"317.1893","Retention Time":"5.707313","Score":"41.22","KEGG ID":"","MS1 Composite Spectrum":"(318.1971, 8510.7)(335.2234, 133717.12)(336.2269, 11190.39)(652.4114, 23188.2)(653.415, 7410.71)(654.4174, 1954.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H27 N5 O2 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H28 O3","Annotations":"[ C13 H28 O3, overall=41.25, db=0.00, mfg=82.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H28 O3","Ionization mode":"+","Mass":"232.2047","Retention Time":"11.122874","Score":"41.25","KEGG ID":"","MS1 Composite Spectrum":"(255.1944, 5696.47)(256.1944, 2491.33)(233.2118, 11188.45)(234.2151, 1964.64)(250.2386, 4578.7)(251.2413, 1407.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H28 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H3 Cl N3 O9 S2","Annotations":"[ C13 H3 Cl N3 O9 S2, overall=40.53, db=0.00, mfg=81.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H3 Cl N3 O9 S2","Ionization mode":"-","Mass":"443.8997","Retention Time":"0.8710625","Score":"40.53","KEGG ID":"","MS1 Composite Spectrum":"(442.8923, 52873.89)(443.8958, 3528.57)(444.8898, 18274.41)(445.8929, 1864.08)(446.8812, 4775.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H3 Cl N3 O9 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H30 N3 O3","Annotations":"[ C13 H30 N3 O3, overall=34.65, db=0.00, mfg=69.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H30 N3 O3","Ionization mode":"+","Mass":"276.2302","Retention Time":"11.148125","Score":"34.65","KEGG ID":"","MS1 Composite Spectrum":"(277.237, 9197.48)(278.2438, 2311.7)(279.2327, 1829.15)(294.2641, 15244.8)(295.2658, 2635.72)(296.2566, 1873.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H30 N3 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H3 Cl N S4","Annotations":"[ C14 H3 Cl N S4, overall=45.28, db=0.00, mfg=90.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H3 Cl N S4","Ionization mode":"-","Mass":"347.8848","Retention Time":"0.90925","Score":"45.28","KEGG ID":"","MS1 Composite Spectrum":"(346.8776, 96859.65)(347.8773, 19246.93)(348.8749, 48244.14)(349.8757, 8650.52)(350.8709, 7391.43)(351.8707, 1075.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H3 Cl N S4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H30 O3","Annotations":"[ C14 H30 O3, overall=42.71, db=0.00, mfg=85.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H30 O3","Ionization mode":"+","Mass":"246.2202","Retention Time":"11.762251","Score":"42.71","KEGG ID":"","MS1 Composite Spectrum":"(269.2095, 31658.41)(270.2131, 5672.89)(247.2275, 61150.83)(248.2306, 9740.09)(264.2539, 40949.38)(265.2572, 6106.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H2 N O S5","Annotations":"[ C15 H2 N O S5, overall=42.58, db=0.00, mfg=85.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H2 N O S5","Ionization mode":"-","Mass":"371.8747","Retention Time":"0.90375006","Score":"42.58","KEGG ID":"","MS1 Composite Spectrum":"(370.8678, 23796.0)(371.8677, 6030.83)(372.8659, 5701.43)(373.8663, 702.33)(352.8571, 7046.5)(353.8569, 2068.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H2 N O S5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H26 N5 O5","Annotations":"[ C15 H26 N5 O5, overall=47.60, db=0.00, mfg=95.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H26 N5 O5","Ionization mode":"-","Mass":"356.1937","Retention Time":"8.7415","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(355.1864, 14003.48)(356.1902, 2476.39)(357.1924, 761.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N5 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H32 O3","Annotations":"[ C15 H32 O3, overall=39.97, db=0.00, mfg=79.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H32 O3","Ionization mode":"+","Mass":"260.2353","Retention Time":"12.244751","Score":"39.97","KEGG ID":"","MS1 Composite Spectrum":"(283.2248, 9613.27)(284.2274, 2092.25)(261.2428, 11632.05)(262.2477, 2276.58)(278.2686, 7929.7)(279.2701, 2366.68)(280.2631, 1794.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H32 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H34 N2 O2","Annotations":"[ C16 H34 N2 O2, overall=42.75, db=0.00, mfg=85.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H34 N2 O2","Ionization mode":"+","Mass":"286.2624","Retention Time":"9.153376","Score":"42.75","KEGG ID":"","MS1 Composite Spectrum":"(287.2695, 13557.73)(288.2719, 2617.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H34 N2 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H34 O3","Annotations":"[ C16 H34 O3, overall=42.75, db=0.00, mfg=85.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H34 O3","Ionization mode":"+","Mass":"274.2511","Retention Time":"12.647689","Score":"42.75","KEGG ID":"","MS1 Composite Spectrum":"(297.2405, 19313.62)(298.2445, 4731.85)(275.2589, 19402.53)(276.2614, 4081.87)(292.285, 16842.62)(293.2886, 3158.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H34 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H34 O4","Annotations":"[ C16 H34 O4, overall=49.32, db=0.00, mfg=98.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H34 O4","Ionization mode":"+","Mass":"290.2461","Retention 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Number":"","ChEBI ID":"","Compound Name":"C8 H18 O5 +3.6973128","Ionization mode":"+","Mass":"194.116","Retention Time":"3.6973128","Score":"48.78","KEGG ID":"","MS1 Composite Spectrum":"(217.1052, 1635.2)(195.1232, 90337.02)(196.1268, 9828.42)(197.1258, 1565.02)(212.1499, 5794.14)(213.1516, 1594.2)(214.1446, 1417.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 O3","Annotations":"[ C8 H4 O3, overall=43.15, db=0.00, mfg=86.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 O3","Ionization mode":"+","Mass":"148.0164","Retention Time":"9.510187","Score":"43.15","KEGG ID":"","MS1 Composite Spectrum":"(149.0237, 40274.98)(150.027, 3007.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 O3 +11.980438","Annotations":"[ C8 H4 O3, overall=43.19, db=0.00, mfg=86.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 O3 +11.980438","Ionization mode":"+","Mass":"148.0164","Retention Time":"11.980438","Score":"43.19","KEGG ID":"","MS1 Composite Spectrum":"(149.0238, 56882.41)(150.0271, 5048.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 Cl O13 S","Annotations":"[ C8 H5 Cl O13 S, overall=44.64, db=0.00, mfg=89.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 Cl O13 S","Ionization mode":"-","Mass":"375.9126","Retention Time":"0.8722499","Score":"44.64","KEGG ID":"","MS1 Composite Spectrum":"(374.9054, 67032.72)(375.9088, 4091.14)(376.9028, 21542.09)(377.9079, 1105.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl O13 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H19 N O","Annotations":"[ C9 H19 N O, overall=49.11, db=0.00, mfg=98.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H19 N O","Ionization mode":"+","Mass":"157.1473","Retention Time":"9.029251","Score":"49.11","KEGG ID":"","MS1 Composite Spectrum":"(180.1382, 2296.36)(158.1545, 230383.1)(159.1577, 23494.56)(160.1601, 1977.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 N O4 S2","Annotations":"[ C9 H2 N O4 S2, overall=44.16, db=0.00, mfg=88.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 N O4 S2","Ionization mode":"+","Mass":"251.9431","Retention Time":"0.91587496","Score":"44.16","KEGG ID":"","MS1 Composite Spectrum":"(274.9319, 28443.48)(275.9321, 4397.84)(276.9294, 4012.24)(269.9768, 61805.93)(270.9766, 10219.31)(271.975, 8441.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 N O4 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 N2 O5 S","Annotations":"[ C9 H2 N2 O5 S, overall=40.75, db=0.00, mfg=81.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 N2 O5 S","Ionization mode":"-","Mass":"249.9674","Retention Time":"0.871375","Score":"40.75","KEGG ID":"","MS1 Composite Spectrum":"(248.9602, 117331.91)(249.9637, 5647.82)(250.9657, 1976.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 N2 O5 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Camptothecin +12.603","Annotations":"Camptothecin [ C20 H16 N2 O4, overall=58.80, db=58.80, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ]","CAS Number":"3/4/7689","ChEBI ID":"","Compound Name":"Camptothecin +12.603","Ionization mode":"+","Mass":"370.0944","Retention Time":"12.603","Score":"58.8","KEGG ID":"C01897","MS1 Composite Spectrum":"(371.1014, 26543.41)(372.1023, 8932.01)(373.1, 6035.03)(374.1006, 1454.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 N2 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Camptothecin +13.1518755","Annotations":"Camptothecin [ C20 H16 N2 O4, overall=59.64, db=59.64, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ]","CAS Number":"3/4/7689","ChEBI ID":"","Compound Name":"Camptothecin +13.1518755","Ionization mode":"+","Mass":"370.0944","Retention Time":"13.1518755","Score":"59.64","KEGG ID":"C01897","MS1 Composite Spectrum":"(371.1019, 94532.86)(372.1027, 31043.31)(373.1005, 21508.37)(374.1014, 5456.31)(375.0995, 1232.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 N2 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Camptothecin +13.647939","Annotations":"Camptothecin [ C20 H16 N2 O4, overall=58.56, db=58.56, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ]","CAS Number":"3/4/7689","ChEBI ID":"","Compound Name":"Camptothecin +13.647939","Ionization mode":"+","Mass":"370.0942","Retention Time":"13.647939","Score":"58.56","KEGG ID":"C01897","MS1 Composite Spectrum":"(371.1013, 21941.55)(372.1019, 7875.08)(373.0999, 4695.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 N2 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Carnitine","Annotations":"Carnitine [ C7 H16 N O3, overall=96.00, db=96.00, CAS ID=406-76-8, KEGG ID=C00487, METLIN ID=63461 ]","CAS Number":"406-76-8","ChEBI ID":"","Compound Name":"Carnitine","Ionization mode":"+","Mass":"161.1057","Retention Time":"0.99824995","Score":"96","KEGG ID":"C00487","MS1 Composite Spectrum":"(184.0956, 9919.89)(185.0934, 5384.34)(162.1133, 447534.84)(163.1164, 37395.46)(164.1205, 5039.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Cassaidine","Annotations":"Cassaidine [ C24 H41 N O4, overall=83.32, db=83.32, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ]","CAS Number":"26296-41-3","ChEBI ID":"","Compound Name":"Cassaidine","Ionization mode":"+","Mass":"407.3008","Retention Time":"13.198313","Score":"83.32","KEGG ID":"C08669","MS1 Composite Spectrum":"(408.308, 50066.36)(409.3114, 13195.34)(410.3151, 2076.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Cassaidine +13.289437","Annotations":"Cassaidine [ C24 H41 N O4, overall=78.41, db=78.41, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ]","CAS Number":"26296-41-3","ChEBI ID":"","Compound Name":"Cassaidine +13.289437","Ionization mode":"+","Mass":"407.3006","Retention Time":"13.289437","Score":"78.41","KEGG ID":"C08669","MS1 Composite Spectrum":"(408.3079, 27211.56)(409.3105, 6490.34)(410.3159, 1399.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594 -8.029313","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=95.65, db=95.65, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594 -8.029313","Ionization mode":"-","Mass":"428.2218","Retention Time":"8.029313","Score":"95.65","KEGG ID":"","MS1 Composite Spectrum":"(427.2145, 28195.45)(428.2179, 7832.4)(429.2185, 2006.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"CB-13","Annotations":"CB-13 [ C26 H24 O2, overall=74.65, db=74.65, CAS ID=432047-72-8, METLIN ID=64701 ]","CAS Number":"432047-72-8","ChEBI ID":"","Compound Name":"CB-13","Ionization mode":"+","Mass":"368.1754","Retention Time":"11.013313","Score":"74.65","KEGG ID":"","MS1 Composite Spectrum":"(391.1649, 3681.59)(369.1831, 5931.89)(370.1865, 1596.81)(386.2102, 5705.24)(387.2128, 1543.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H24 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Celiprolol","Annotations":"Celiprolol [ C20 H33 N3 O4, overall=61.86, db=61.86, CAS ID=56980-93-9, METLIN ID=1633 ]","CAS Number":"56980-93-9","ChEBI ID":"","Compound Name":"Celiprolol","Ionization mode":"+","Mass":"401.2259","Retention Time":"4.7781878","Score":"61.86","KEGG ID":"","MS1 Composite Spectrum":"(402.2333, 21035.39)(403.2359, 4078.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 N3 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"CerP(d18:1/20:0)","Annotations":"CerP(d18:1/20:0) [ C38 H76 N O6 P, overall=63.91, db=63.91, Lipid ID=LMSP02050005, METLIN ID=41578 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CerP(d18:1/20:0)","Ionization mode":"+","Mass":"695.5184","Retention Time":"13.472686","Score":"63.91","KEGG ID":"","MS1 Composite Spectrum":"(696.5258, 7952.41)(697.5293, 3711.01)(698.5278, 1375.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H76 N O6 P","Frequency":"16","HMP ID":"","LMP ID":"LMSP02050005"},{"Metabolite":"Chloroform","Annotations":"Chloroform [ C H Cl3, overall=47.53, db=47.53, CAS ID=67-66-3, KEGG ID=C13827, METLIN ID=69721 ]","CAS Number":"67-66-3","ChEBI ID":"","Compound Name":"Chloroform","Ionization mode":"+","Mass":"117.9146","Retention Time":"0.90106237","Score":"47.53","KEGG ID":"C13827","MS1 Composite Spectrum":"(140.9036, 42312.71)(258.8181, 100269.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H Cl3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Chloromebuform","Annotations":"Chloromebuform [ C13 H19 Cl N2, overall=38.19, db=38.19, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ]","CAS Number":"37407-77-5","ChEBI ID":"","Compound Name":"Chloromebuform","Ionization mode":"+","Mass":"238.1215","Retention Time":"8.272063","Score":"38.19","KEGG ID":"C19037","MS1 Composite Spectrum":"(261.1103, 16923.69)(262.1143, 2821.61)(239.1291, 9512.71)(240.1332, 1786.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Chloromebuform +8.424125","Annotations":"Chloromebuform [ C13 H19 Cl N2, overall=40.51, db=40.51, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ]","CAS Number":"37407-77-5","ChEBI ID":"","Compound Name":"Chloromebuform +8.424125","Ionization mode":"+","Mass":"238.1213","Retention Time":"8.424125","Score":"40.51","KEGG ID":"C19037","MS1 Composite Spectrum":"(261.1105, 35857.96)(262.1145, 5390.88)(239.1288, 29542.87)(240.1323, 5658.59)(241.1386, 1250.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +3.676875","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=98.39, db=98.39, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +3.676875","Ionization mode":"+","Mass":"219.1116","Retention Time":"3.676875","Score":"98.39","KEGG ID":"C15545","MS1 Composite Spectrum":"(242.1007, 109610.21)(243.104, 10497.19)(244.1072, 1861.21)(461.2102, 28583.79)(462.2169, 6444.4)(220.1191, 360810.06)(221.1221, 40536.89)(222.1238, 5943.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Clonidine","Annotations":"Clonidine [ C9 H9 Cl2 N3, overall=47.33, db=47.33, CAS ID=4205-90-7, KEGG ID=C06920, METLIN ID=1889 ]","CAS Number":"4205-90-7","ChEBI ID":"","Compound Name":"Clonidine","Ionization mode":"-","Mass":"275.0277","Retention Time":"0.9635","Score":"47.33","KEGG ID":"C06920","MS1 Composite Spectrum":"(274.0153, 10542.0)(334.0398, 2424.01)(335.0368, 1089.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 Cl2 N3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Confertifolin","Annotations":"Confertifolin [ C15 H22 O2, overall=85.48, db=85.48, CAS ID=1811-23-0, KEGG ID=C09376, METLIN ID=67643 ]","CAS Number":"1811-23-0","ChEBI ID":"","Compound Name":"Confertifolin","Ionization mode":"+","Mass":"234.1623","Retention Time":"11.461374","Score":"85.48","KEGG ID":"C09376","MS1 Composite Spectrum":"(235.1695, 13405.9)(236.1725, 2468.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Lys Gly","Annotations":"Cys Lys Gly [ C11 H22 N4 O4 S, overall=68.89, db=68.89, METLIN ID=17489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Lys Gly","Ionization mode":"-","Mass":"352.1407","Retention Time":"9.454438","Score":"68.89","KEGG ID":"","MS1 Composite Spectrum":"(351.1334, 5764.62)(352.1369, 1370.55)(353.1322, 2009.85)(354.1387, 249.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N4 O4 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"D-Aspartic acid","Annotations":"D-Aspartic acid [ C4 H7 N O4, overall=86.99, db=86.99, CAS ID=1783-96-6, KEGG ID=C00402, METLIN ID=63097 ]","CAS Number":"1783-96-6","ChEBI ID":"","Compound Name":"D-Aspartic acid","Ionization mode":"+","Mass":"133.0373","Retention Time":"0.9181875","Score":"86.99","KEGG ID":"C00402","MS1 Composite Spectrum":"(116.034, 2344.98)(156.0271, 23176.55)(157.0304, 1798.85)(134.0446, 40371.36)(135.0477, 2426.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxymiroestrol","Annotations":"Deoxymiroestrol [ C20 H22 O5, overall=82.23, db=82.23, KEGG ID=C18164, METLIN ID=72068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxymiroestrol","Ionization mode":"+","Mass":"342.1473","Retention Time":"11.497439","Score":"82.23","KEGG ID":"C18164","MS1 Composite Spectrum":"(365.1356, 10839.35)(366.14, 2582.11)(343.1543, 4842.66)(344.1584, 1341.95)(360.1835, 1806.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxymiroestrol +11.666751","Annotations":"Deoxymiroestrol [ C20 H22 O5, overall=97.52, db=97.52, KEGG ID=C18164, METLIN ID=72068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxymiroestrol +11.666751","Ionization mode":"+","Mass":"342.1469","Retention Time":"11.666751","Score":"97.52","KEGG ID":"C18164","MS1 Composite Spectrum":"(365.136, 36923.59)(366.1391, 9340.34)(367.1435, 1575.14)(343.154, 23934.31)(344.1576, 5247.67)(360.1809, 12820.44)(361.1839, 3010.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxymiroestrol +11.729811","Annotations":"Deoxymiroestrol [ C20 H22 O5, overall=86.62, db=86.62, KEGG ID=C18164, METLIN ID=72068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxymiroestrol +11.729811","Ionization mode":"+","Mass":"342.1472","Retention Time":"11.729811","Score":"86.62","KEGG ID":"C18164","MS1 Composite Spectrum":"(365.1363, 26675.65)(366.1397, 8495.95)(367.1413, 1366.0)(343.1543, 22471.7)(344.1578, 5543.15)(360.1807, 12362.71)(361.1841, 3300.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"desmethylnortriptyline glucuronide","Annotations":"desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=77.23, db=77.23, CAS ID=, METLIN ID=1613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"desmethylnortriptyline glucuronide","Ionization mode":"-","Mass":"425.1832","Retention Time":"11.429438","Score":"77.23","KEGG ID":"","MS1 Composite Spectrum":"(424.176, 6230.87)(425.1795, 1937.48)(426.1761, 811.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 N O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Desomorphine","Annotations":"Desomorphine [ C17 H21 N O2, overall=45.60, db=45.60, CAS ID=427-00-9, METLIN ID=85025 ]","CAS Number":"427-00-9","ChEBI ID":"","Compound Name":"Desomorphine","Ionization mode":"+","Mass":"288.1875","Retention Time":"11.410439","Score":"45.6","KEGG ID":"","MS1 Composite Spectrum":"(289.1943, 12122.47)(290.1983, 2936.86)(291.194, 2022.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0)","Annotations":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) [ C47 H80 O5, overall=91.91, db=91.91, METLIN ID=59243, HMP ID=HMDB07782 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0)","Ionization mode":"-","Mass":"724.6017","Retention Time":"13.720687","Score":"91.91","KEGG ID":"","MS1 Composite Spectrum":"(723.5952, 211407.81)(724.5978, 92874.5)(725.6007, 24077.15)(726.6025, 4541.68)(727.6072, 617.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 O5","Frequency":"16","HMP ID":"HMDB07782","LMP ID":""},{"Metabolite":"Di(2-ethylhexyl) adipate","Annotations":"Di(2-ethylhexyl) adipate [ C22 H42 O4, overall=99.26, db=99.26, CAS ID=103-23-1, KEGG ID=C14240, METLIN ID=69902 ]","CAS Number":"103-23-1","ChEBI ID":"","Compound Name":"Di(2-ethylhexyl) adipate","Ionization mode":"+","Mass":"370.3081","Retention Time":"14.083813","Score":"99.26","KEGG ID":"C14240","MS1 Composite Spectrum":"(393.2977, 48754.92)(394.3012, 12340.89)(395.3036, 2447.38)(371.3157, 37087.73)(372.3199, 9932.24)(373.3123, 1654.77)(388.3421, 7179.0)(389.3437, 2152.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Dicyclohexyl phthalate","Annotations":"Dicyclohexyl phthalate [ C20 H26 O4, overall=80.10, db=80.10, CAS ID=84-61-7, KEGG ID=C14529, METLIN ID=70130 ]","CAS Number":"84-61-7","ChEBI ID":"","Compound Name":"Dicyclohexyl phthalate","Ionization mode":"+","Mass":"330.1838","Retention Time":"12.701562","Score":"80.1","KEGG ID":"C14529","MS1 Composite Spectrum":"(353.1732, 15699.6)(354.1764, 3951.66)(331.191, 9856.76)(332.1937, 2380.79)(333.201, 1673.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Didesmethylloperamide","Annotations":"Didesmethylloperamide [ C27 H29 Cl N2 O2, overall=51.30, db=51.30, CAS ID=37743-39-8, METLIN ID=1018 ]","CAS Number":"37743-39-8","ChEBI ID":"","Compound Name":"Didesmethylloperamide","Ionization mode":"+","Mass":"448.1946","Retention Time":"7.83775","Score":"51.3","KEGG ID":"","MS1 Composite Spectrum":"(471.1852, 4484.53)(466.2275, 4648.09)(467.2283, 1362.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 Cl N2 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrogedunin","Annotations":"Dihydrogedunin [ C28 H36 O7, overall=61.56, db=61.56, CAS ID=, METLIN ID=43658 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrogedunin","Ionization mode":"+","Mass":"501.2727","Retention Time":"10.13525","Score":"61.56","KEGG ID":"","MS1 Composite Spectrum":"(502.2799, 14392.68)(503.2814, 6173.14)(504.2929, 4202.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O7","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrolipoamide","Annotations":"Dihydrolipoamide [ C8 H17 N O S2, overall=98.09, db=98.09, CAS ID=3884-47-7, KEGG ID=C00579, METLIN ID=5920, HMP ID=HMDB00985 ]","CAS Number":"3884-47-7","ChEBI ID":"","Compound Name":"Dihydrolipoamide","Ionization mode":"-","Mass":"253.0803","Retention Time":"7.1535","Score":"98.09","KEGG ID":"C00579","MS1 Composite Spectrum":"(252.0728, 35605.2)(253.0758, 3811.19)(254.0699, 3360.23)(255.0742, 291.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O S2","Frequency":"16","HMP ID":"HMDB00985","LMP ID":""},{"Metabolite":"Dihydrolysergic acid amide","Annotations":"Dihydrolysergic acid amide [ C16 H19 N3 O, overall=58.87, db=58.87, CAS ID=2410-19-7, METLIN ID=2260 ]","CAS Number":"2410-19-7","ChEBI ID":"","Compound Name":"Dihydrolysergic acid amide","Ionization mode":"-","Mass":"329.1748","Retention Time":"8.741187","Score":"58.87","KEGG ID":"","MS1 Composite Spectrum":"(328.1677, 28804.26)(329.171, 6083.99)(330.165, 9389.62)(331.1676, 1424.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Diisobutyl phthalate","Annotations":"Diisobutyl phthalate [ C16 H22 O4, overall=96.33, db=96.33, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ]","CAS Number":"84-69-5","ChEBI ID":"","Compound Name":"Diisobutyl phthalate","Ionization mode":"+","Mass":"278.1524","Retention Time":"11.93925","Score":"96.33","KEGG ID":"C15205","MS1 Composite Spectrum":"(301.1415, 55545.74)(302.1444, 11209.55)(303.1489, 1724.54)(579.2916, 3257.39)(279.16, 93223.56)(280.1632, 15739.54)(281.169, 1359.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Diisobutyl phthalate +11.980688","Annotations":"Diisobutyl phthalate [ C16 H22 O4, overall=97.48, db=97.48, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ]","CAS Number":"84-69-5","ChEBI ID":"","Compound Name":"Diisobutyl phthalate +11.980688","Ionization mode":"+","Mass":"278.1525","Retention Time":"11.980688","Score":"97.48","KEGG ID":"C15205","MS1 Composite Spectrum":"(301.1414, 87898.7)(302.1449, 16341.4)(303.1487, 2489.45)(579.2914, 4941.6)(279.1598, 98699.98)(280.1629, 17529.43)(281.1687, 2464.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Diisopropyl phosphate","Annotations":"Diisopropyl phosphate [ C6 H15 O4 P, overall=95.33, db=95.33, KEGG ID=C03113, METLIN ID=65908 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diisopropyl phosphate","Ionization mode":"+","Mass":"182.0715","Retention Time":"6.7384996","Score":"95.33","KEGG ID":"C03113","MS1 Composite Spectrum":"(183.0789, 56210.02)(184.0826, 4515.77)(185.0824, 1301.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 O4 P","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"DMPO +4.48575","Annotations":"DMPO [ C6 H11 N O, overall=87.29, db=87.29, CAS ID=3317-61-1, METLIN ID=64638 ]","CAS Number":"3317-61-1","ChEBI ID":"","Compound Name":"DMPO +4.48575","Ionization mode":"+","Mass":"113.0841","Retention Time":"4.48575","Score":"87.29","KEGG ID":"","MS1 Composite Spectrum":"(136.0749, 1309.2)(114.0914, 110820.9)(115.0945, 9284.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"dodecanamide","Annotations":"dodecanamide [ C12 H25 N O, overall=84.85, db=84.85, Lipid ID=LMFA08010001, METLIN ID=75449 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dodecanamide","Ionization mode":"+","Mass":"199.1943","Retention Time":"11.208813","Score":"84.85","KEGG ID":"","MS1 Composite Spectrum":"(200.2016, 15169.83)(201.2043, 2190.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N O","Frequency":"16","HMP ID":"","LMP ID":"LMFA08010001"},{"Metabolite":"Doisynoestrol -10.012501","Annotations":"Doisynoestrol [ C19 H22 O3, overall=67.82, db=67.82, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol -10.012501","Ionization mode":"-","Mass":"298.1598","Retention Time":"10.012501","Score":"67.82","KEGG ID":"C15453","MS1 Composite Spectrum":"(297.1526, 13244.01)(298.1555, 2544.05)(299.1487, 951.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"D-threo-3-Methylmalate","Annotations":"D-threo-3-Methylmalate [ C5 H8 O5, overall=56.74, db=56.74, CAS ID=, KEGG ID=C06031, METLIN ID=63281 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-threo-3-Methylmalate","Ionization mode":"+","Mass":"148.0379","Retention Time":"12.602876","Score":"56.74","KEGG ID":"C06031","MS1 Composite Spectrum":"(149.0451, 10996.74)(297.0832, 23663.16)(298.084, 6969.56)(299.0812, 3800.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=77.78, db=77.78, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate","Ionization mode":"+","Mass":"414.2044","Retention Time":"9.501375","Score":"77.78","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1934, 6688.35)(438.1963, 2061.01)(415.2108, 5964.15)(416.2144, 1854.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.001","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=73.29, db=73.29, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.001","Ionization mode":"+","Mass":"414.2042","Retention Time":"10.001","Score":"73.29","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.193, 9587.64)(438.1975, 3198.66)(415.2115, 8443.39)(416.2157, 2842.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.134688","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=99.16, db=99.16, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.134688","Ionization mode":"+","Mass":"414.2048","Retention Time":"10.134688","Score":"99.16","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1941, 246521.89)(438.1971, 66099.02)(439.2002, 11070.21)(851.3983, 11264.7)(852.4017, 6409.23)(853.4084, 1837.25)(415.212, 840366.9)(416.2155, 226572.88)(417.2179, 40191.23)(418.2205, 5320.03)(432.2384, 993086.06)(433.2421, 280011.84)(434.2442, 48010.89)(435.2465, 6453.02)(846.4423, 10870.31)(847.4458, 5908.9)(848.4481, 1965.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.285313","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=99.56, db=99.56, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.285313","Ionization mode":"+","Mass":"414.2043","Retention Time":"10.285313","Score":"99.56","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1934, 23424.52)(438.1965, 7319.98)(415.2116, 36358.33)(416.2152, 9692.22)(417.218, 2008.91)(432.2402, 3095.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.499437","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=95.53, db=95.53, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.499437","Ionization mode":"+","Mass":"414.2041","Retention Time":"10.499437","Score":"95.53","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1937, 17117.55)(438.1958, 4274.55)(415.2116, 34667.95)(416.2147, 10858.53)(417.2197, 1895.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.558749","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=99.71, db=99.71, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.558749","Ionization mode":"+","Mass":"414.2042","Retention Time":"10.558749","Score":"99.71","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1933, 52576.45)(438.1968, 14166.13)(439.199, 2639.8)(415.2112, 35362.39)(416.215, 9661.27)(417.2189, 2278.18)(432.2381, 18036.01)(433.2411, 5501.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +9.711437","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=81.37, db=81.37, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +9.711437","Ionization mode":"+","Mass":"414.2046","Retention Time":"9.711437","Score":"81.37","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1944, 5767.2)(438.196, 1854.23)(415.2119, 19051.59)(416.2158, 5007.8)(432.2404, 7173.81)(433.2444, 2509.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Gemfibrozil, metabolite II -11.626187","Annotations":"Gemfibrozil, metabolite II [ C15 H22 O3, overall=83.57, db=83.57, CAS ID=, METLIN ID=3025 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gemfibrozil, metabolite II -11.626187","Ionization mode":"-","Mass":"250.1561","Retention Time":"11.626187","Score":"83.57","KEGG ID":"","MS1 Composite Spectrum":"(249.1489, 13261.79)(250.1531, 2386.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Glutinosone","Annotations":"Glutinosone [ C14 H20 O2, overall=75.16, db=75.16, CAS ID=55051-94-0, KEGG ID=C09673, METLIN ID=67877 ]","CAS Number":"55051-94-0","ChEBI ID":"","Compound Name":"Glutinosone","Ionization mode":"+","Mass":"220.1471","Retention Time":"11.3015","Score":"75.16","KEGG ID":"C09673","MS1 Composite Spectrum":"(243.1367, 3070.99)(221.1542, 13490.16)(222.1574, 3044.69)(238.1811, 6250.03)(239.1735, 1147.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Heptyl p-hydroxybenzoate","Annotations":"Heptyl p-hydroxybenzoate [ C14 H20 O3, overall=45.94, db=45.94, CAS ID=1085-12-7, KEGG ID=C14718, METLIN ID=70285 ]","CAS Number":"1085-12-7","ChEBI ID":"","Compound Name":"Heptyl p-hydroxybenzoate","Ionization mode":"+","Mass":"236.1417","Retention Time":"9.263064","Score":"45.94","KEGG ID":"C14718","MS1 Composite Spectrum":"(237.148, 5602.29)(238.1523, 2150.89)(239.1558, 3862.9)(254.1757, 5873.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Hymenoflorin","Annotations":"Hymenoflorin [ C15 H20 O5, overall=96.20, db=96.20, CAS ID=51292-63-8, KEGG ID=C09480, METLIN ID=67734 ]","CAS Number":"51292-63-8","ChEBI ID":"","Compound Name":"Hymenoflorin","Ionization mode":"+","Mass":"280.1319","Retention Time":"10.134939","Score":"96.2","KEGG ID":"C09480","MS1 Composite Spectrum":"(281.1392, 40106.8)(282.1425, 6398.56)(283.1468, 1370.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Cys Pro","Annotations":"Ile Cys Pro [ C14 H25 N3 O4 S, overall=87.75, db=87.75, METLIN ID=17246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Cys Pro","Ionization mode":"+","Mass":"331.1552","Retention Time":"8.760751","Score":"87.75","KEGG ID":"","MS1 Composite Spectrum":"(332.1623, 17713.7)(333.1655, 3280.82)(334.1641, 1798.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O4 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Ilexolide A","Annotations":"Ilexolide A [ C35 H54 O7, overall=56.70, db=56.70, CAS ID=85344-31-6, KEGG ID=C08957, METLIN ID=67303 ]","CAS Number":"85344-31-6","ChEBI ID":"","Compound Name":"Ilexolide A","Ionization mode":"+","Mass":"608.373","Retention Time":"11.610375","Score":"56.7","KEGG ID":"C08957","MS1 Composite Spectrum":"(609.3797, 8707.98)(610.3835, 2954.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H54 O7","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Indinavir","Annotations":"Indinavir [ C36 H47 N5 O4, overall=63.65, db=63.65, CAS ID=150378-17-9, KEGG ID=C07051, METLIN ID=816 ]","CAS Number":"150378-17-9","ChEBI ID":"","Compound Name":"Indinavir","Ionization mode":"+","Mass":"630.3863","Retention Time":"11.592437","Score":"63.65","KEGG ID":"C07051","MS1 Composite Spectrum":"(631.3948, 5877.5)(632.3965, 2525.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H47 N5 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Isosakuranetin 5-O-glucoside","Annotations":"Isosakuranetin 5-O-glucoside [ C22 H24 O10, overall=81.15, db=81.15, Lipid ID=LMPK12140334, METLIN ID=52818 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isosakuranetin 5-O-glucoside","Ionization mode":"-","Mass":"448.1398","Retention Time":"8.475124","Score":"81.15","KEGG ID":"","MS1 Composite Spectrum":"(447.1326, 20737.42)(448.136, 4442.0)(449.1399, 959.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O10","Frequency":"16","HMP ID":"","LMP ID":"LMPK12140334"},{"Metabolite":"Istamycin AO","Annotations":"Istamycin AO [ C13 H27 N3 O7, overall=77.00, db=77.00, KEGG ID=C17982, METLIN ID=71978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin AO","Ionization mode":"+","Mass":"337.1871","Retention Time":"5.633312","Score":"77","KEGG ID":"C17982","MS1 Composite Spectrum":"(338.1943, 11390.0)(339.192, 1967.34)(355.221, 299953.38)(356.2236, 30157.8)(357.2241, 2116.16)(692.4068, 28181.76)(693.4098, 9991.47)(694.4112, 3021.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H27 N3 O7","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +6.974125","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=70.66, db=70.66, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +6.974125","Ionization mode":"+","Mass":"590.3106","Retention Time":"6.974125","Score":"70.66","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.2998, 26428.54)(614.3024, 10050.99)(1203.6079, 15599.29)(1204.6123, 11704.04)(1205.6227, 19019.54)(591.319, 617356.3)(592.3221, 248482.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"16","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Kuwanol D","Annotations":"Kuwanol D [ C25 H28 O5, overall=84.79, db=84.79, Lipid ID=LMPK12120120, METLIN ID=51924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kuwanol D","Ionization mode":"-","Mass":"408.1932","Retention Time":"11.427374","Score":"84.79","KEGG ID":"","MS1 Composite Spectrum":"(407.1863, 10618.95)(408.1898, 2611.4)(409.1874, 1010.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 O5","Frequency":"16","HMP ID":"","LMP ID":"LMPK12120120"},{"Metabolite":"Kuwanol D -11.650625","Annotations":"Kuwanol D [ C25 H28 O5, overall=81.13, db=81.13, Lipid ID=LMPK12120120, METLIN ID=51924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kuwanol D -11.650625","Ionization mode":"-","Mass":"408.1938","Retention Time":"11.650625","Score":"81.13","KEGG ID":"","MS1 Composite Spectrum":"(407.1866, 5897.01)(408.1906, 1429.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 O5","Frequency":"16","HMP ID":"","LMP ID":"LMPK12120120"},{"Metabolite":"Lacidipine","Annotations":"Lacidipine [ C26 H33 N O6, overall=99.16, db=99.16, CAS ID=103890-78-4, METLIN ID=915 ]","CAS Number":"103890-78-4","ChEBI ID":"","Compound Name":"Lacidipine","Ionization mode":"+","Mass":"472.2575","Retention Time":"10.134625","Score":"99.16","KEGG ID":"","MS1 Composite Spectrum":"(473.2651, 172790.75)(474.2683, 52253.65)(475.2706, 10237.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"lambda Isostearic acid","Annotations":"lambda Isostearic acid [ C18 H36 O2, overall=97.71, db=97.71, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ]","CAS Number":"31478-84-9","ChEBI ID":"","Compound Name":"lambda Isostearic acid","Ionization mode":"-","Mass":"284.2709","Retention Time":"14.089187","Score":"97.71","KEGG ID":"","MS1 Composite Spectrum":"(283.2637, 49918.72)(284.2667, 10550.71)(285.2697, 1645.01)(329.2668, 1337.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O2","Frequency":"16","HMP ID":"","LMP ID":"LMFA01020093"},{"Metabolite":"Lauryl hydrogen sulfate","Annotations":"Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=98.35, db=98.35, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ]","CAS Number":"151-21-3","ChEBI ID":"","Compound Name":"Lauryl hydrogen sulfate","Ionization mode":"-","Mass":"266.1547","Retention Time":"9.904689","Score":"98.35","KEGG ID":"C11166","MS1 Composite Spectrum":"(265.1474, 102735.7)(266.1506, 14838.59)(267.1465, 4916.61)(268.1495, 693.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O4 S","Frequency":"16","HMP ID":"HMDB05004","LMP ID":""},{"Metabolite":"Leu Thr Thr -9.453813","Annotations":"Leu Thr Thr [ C14 H27 N3 O6, overall=68.58, db=68.58, METLIN ID=20061 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Thr Thr -9.453813","Ionization mode":"-","Mass":"379.1949","Retention Time":"9.453813","Score":"68.58","KEGG ID":"","MS1 Composite Spectrum":"(378.1881, 5603.47)(379.1938, 1202.56)(380.1938, 1072.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine -10.097188","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=99.87, db=99.87, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine -10.097188","Ionization mode":"-","Mass":"195.0895","Retention Time":"10.097188","Score":"99.87","KEGG ID":"C18622","MS1 Composite Spectrum":"(194.0824, 143371.39)(195.0855, 16473.92)(196.0878, 2141.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Lisuride","Annotations":"Lisuride [ C20 H26 N4 O, overall=81.31, db=81.31, CAS ID=18016-80-3, METLIN ID=1010 ]","CAS Number":"18016-80-3","ChEBI ID":"","Compound Name":"Lisuride","Ionization mode":"-","Mass":"338.2117","Retention Time":"11.659626","Score":"81.31","KEGG ID":"","MS1 Composite Spectrum":"(337.2044, 7559.72)(338.2061, 1601.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N4 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Losartan","Annotations":"Losartan [ C22 H23 Cl N6 O, overall=95.34, db=95.34, CAS ID=114798-26-4, KEGG ID=C07072, METLIN ID=1031 ]","CAS Number":"114798-26-4","ChEBI ID":"","Compound Name":"Losartan","Ionization mode":"-","Mass":"422.1607","Retention Time":"10.015688","Score":"95.34","KEGG ID":"C07072","MS1 Composite Spectrum":"(421.1538, 7949.01)(422.1574, 1796.41)(423.1514, 2660.09)(424.155, 572.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H23 Cl N6 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Lys","Annotations":"Lys Lys Lys [ C18 H38 N6 O4, overall=82.14, db=82.14, METLIN ID=18451 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Lys","Ionization mode":"+","Mass":"402.2977","Retention Time":"13.011562","Score":"82.14","KEGG ID":"","MS1 Composite Spectrum":"(425.2875, 30325.02)(426.2904, 7726.77)(427.2946, 2019.66)(403.3061, 4146.96)(420.3319, 76600.96)(421.3347, 19249.01)(422.338, 4191.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N6 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid","Annotations":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid [ C19 H20 O4, overall=98.42, db=98.42, KEGG ID=C14935, METLIN ID=70437 ]","CAS Number":"","ChEBI ID":"","Compound Name":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid","Ionization mode":"+","Mass":"312.1367","Retention Time":"11.820063","Score":"98.42","KEGG ID":"C14935","MS1 Composite Spectrum":"(335.1259, 114473.13)(336.1293, 23808.42)(337.1315, 3834.31)(647.259, 4864.17)(648.2635, 2290.61)(313.1441, 157019.08)(314.1472, 33216.48)(315.1512, 4443.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Malyngamide H +14.048874","Annotations":"Malyngamide H [ C26 H41 N O4, overall=99.14, db=99.14, METLIN ID=65446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malyngamide H +14.048874","Ionization mode":"+","Mass":"448.3304","Retention Time":"14.048874","Score":"99.14","KEGG ID":"","MS1 Composite Spectrum":"(449.3376, 80215.44)(450.3414, 23993.17)(451.3443, 4476.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Meradimate","Annotations":"Meradimate [ C17 H25 N O2, overall=96.76, db=96.76, CAS ID=, METLIN ID=43246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Meradimate","Ionization mode":"+","Mass":"275.1896","Retention Time":"8.760625","Score":"96.76","KEGG ID":"","MS1 Composite Spectrum":"(276.1968, 328048.94)(277.1997, 62098.56)(278.2025, 7509.31)(279.1937, 872.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl-M","Annotations":"Metalaxyl-M [ C15 H21 N O4, overall=80.20, db=80.20, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ]","CAS Number":"70630-17-0","ChEBI ID":"","Compound Name":"Metalaxyl-M","Ionization mode":"-","Mass":"339.1672","Retention Time":"7.1396875","Score":"80.2","KEGG ID":"C18626","MS1 Composite Spectrum":"(338.1597, 18130.22)(339.1634, 3507.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Methacholine","Annotations":"Methacholine [ C8 H18 N O2, overall=85.63, db=85.63, CAS ID=62-51-1, KEGG ID=C07471, METLIN ID=43545 ]","CAS Number":"62-51-1","ChEBI ID":"","Compound Name":"Methacholine","Ionization mode":"+","Mass":"159.1265","Retention Time":"1.3749374","Score":"85.63","KEGG ID":"C07471","MS1 Composite Spectrum":"(182.1157, 1290.86)(160.1338, 1915847.2)(161.1372, 179905.73)(319.2596, 10885.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate","Annotations":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=98.95, db=98.95, Lipid ID=LMFA01050151, METLIN ID=74529 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate","Ionization mode":"+","Mass":"310.1786","Retention Time":"9.681313","Score":"98.95","KEGG ID":"","MS1 Composite Spectrum":"(333.1676, 91730.41)(334.1709, 18026.37)(335.1753, 3127.93)(643.3456, 2863.06)(311.186, 91549.47)(312.1892, 18155.52)(313.193, 3473.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O5","Frequency":"16","HMP ID":"","LMP ID":"LMFA01050151"},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -10.576062","Annotations":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=66.43, db=66.43, METLIN ID=35518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -10.576062","Ionization mode":"-","Mass":"310.1806","Retention Time":"10.576062","Score":"66.43","KEGG ID":"","MS1 Composite Spectrum":"(309.1733, 39674.15)(310.177, 6490.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"MG(0:0/18:0/0:0)","Annotations":"MG(0:0/18:0/0:0) [ C21 H42 O4, overall=97.67, db=97.67, METLIN ID=62319, HMP ID=HMDB11535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/18:0/0:0)","Ionization mode":"+","Mass":"358.3083","Retention Time":"13.606376","Score":"97.67","KEGG ID":"","MS1 Composite Spectrum":"(341.3059, 6086.08)(342.3067, 1560.77)(381.2975, 32824.18)(382.3006, 6989.44)(383.3067, 1451.39)(739.6062, 6666.43)(740.6086, 3175.31)(359.3157, 21527.56)(360.3187, 5741.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 O4","Frequency":"16","HMP ID":"HMDB11535","LMP ID":""},{"Metabolite":"MG(0:0/18:0/0:0) +13.7345","Annotations":"MG(0:0/18:0/0:0) [ C21 H42 O4, overall=99.93, db=99.93, METLIN ID=62319, HMP ID=HMDB11535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/18:0/0:0) +13.7345","Ionization mode":"+","Mass":"358.3091","Retention Time":"13.7345","Score":"99.93","KEGG ID":"","MS1 Composite Spectrum":"(341.3049, 58433.06)(342.3081, 13664.12)(343.3102, 2345.09)(381.2976, 745378.1)(382.301, 171533.28)(383.3034, 26598.5)(384.307, 3868.58)(739.6051, 104505.84)(740.6084, 49562.04)(359.3161, 324044.16)(360.3189, 76238.59)(361.3218, 11107.9)(362.3239, 949.81)(376.3424, 281267.8)(377.3452, 64737.39)(378.348, 9947.07)(379.349, 929.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 O4","Frequency":"16","HMP ID":"HMDB11535","LMP ID":""},{"Metabolite":"MG(16:0/0:0/0:0)[rac]","Annotations":"MG(16:0/0:0/0:0)[rac] [ C19 H38 O4, overall=99.53, db=99.53, Lipid ID=LMGL01010001, METLIN ID=75555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:0/0:0/0:0)[rac]","Ionization mode":"+","Mass":"330.277","Retention Time":"13.122063","Score":"99.53","KEGG ID":"","MS1 Composite Spectrum":"(313.2737, 17264.56)(314.2751, 4903.27)(315.2693, 1441.55)(353.2662, 99010.0)(354.2695, 21940.24)(355.2724, 3790.4)(683.5431, 13137.93)(684.5465, 5376.08)(331.2843, 80825.11)(332.2873, 19157.98)(333.2903, 3604.39)(348.3113, 47449.14)(349.3143, 10951.01)(350.3166, 2499.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 O4","Frequency":"16","HMP ID":"","LMP ID":"LMGL01010001"},{"Metabolite":"MG(18:1(9Z)/0:0/0:0)","Annotations":"MG(18:1(9Z)/0:0/0:0) [ C21 H40 O4, overall=83.03, db=83.03, METLIN ID=62349, HMP ID=HMDB11567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(18:1(9Z)/0:0/0:0)","Ionization mode":"+","Mass":"373.319","Retention Time":"11.336","Score":"83.03","KEGG ID":"","MS1 Composite Spectrum":"(374.3265, 15634.3)(375.3296, 3998.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 O4","Frequency":"16","HMP ID":"HMDB11567","LMP ID":""},{"Metabolite":"MG(20:1(11Z)/0:0/0:0)","Annotations":"MG(20:1(11Z)/0:0/0:0) [ C23 H44 O4, overall=99.58, db=99.58, METLIN ID=62355, HMP ID=HMDB11573 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(20:1(11Z)/0:0/0:0)","Ionization mode":"+","Mass":"401.3505","Retention Time":"12.213124","Score":"99.58","KEGG ID":"","MS1 Composite Spectrum":"(402.3579, 34317.79)(403.3611, 8957.06)(404.3651, 1659.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 O4","Frequency":"16","HMP ID":"HMDB11573","LMP ID":""},{"Metabolite":"MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd","Annotations":"MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd [ C27 H40 O3, overall=70.35, db=70.35, Lipid ID=LMST03020105, METLIN ID=42045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd","Ionization mode":"-","Mass":"458.3044","Retention Time":"13.721686","Score":"70.35","KEGG ID":"","MS1 Composite Spectrum":"(457.2972, 7887.95)(458.2996, 1728.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H40 O3","Frequency":"16","HMP ID":"","LMP ID":"LMST03020105"},{"Metabolite":"Montanin","Annotations":"Montanin [ C32 H48 O8, overall=70.76, db=70.76, CAS ID=66583-55-9, KEGG ID=C09135, METLIN ID=67457 ]","CAS Number":"66583-55-9","ChEBI ID":"","Compound Name":"Montanin","Ionization mode":"+","Mass":"560.3303","Retention Time":"11.010813","Score":"70.76","KEGG ID":"C09135","MS1 Composite Spectrum":"(583.3193, 12476.91)(584.324, 3457.29)(585.3255, 1494.21)(561.3375, 64388.93)(562.3414, 19651.86)(563.3445, 3820.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O8","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Multifidol","Annotations":"Multifidol [ C11 H14 O4, overall=84.85, db=84.85, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ]","CAS Number":"125074-06-8","ChEBI ID":"","Compound Name":"Multifidol","Ionization mode":"+","Mass":"210.0899","Retention Time":"6.8403745","Score":"84.85","KEGG ID":"C10709","MS1 Composite Spectrum":"(233.0791, 32991.61)(234.0825, 4288.2)(211.0971, 29785.94)(212.1006, 3812.76)(228.1251, 2877.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"N1,N4-Diacetylsulfanilamide","Annotations":"N1,N4-Diacetylsulfanilamide [ C10 H12 N2 O4 S, overall=66.07, db=66.07, CAS ID=5626-90-4, METLIN ID=2528 ]","CAS Number":"5626-90-4","ChEBI ID":"","Compound Name":"N1,N4-Diacetylsulfanilamide","Ionization mode":"+","Mass":"256.0508","Retention Time":"7.845313","Score":"66.07","KEGG ID":"","MS1 Composite Spectrum":"(279.0392, 1655.8)(257.0582, 5139.97)(274.0846, 7374.21)(275.0882, 1433.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O4 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam","Annotations":"Nabam [ C4 H8 N2 S4, overall=73.20, db=73.20, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam","Ionization mode":"-","Mass":"211.9567","Retention Time":"0.81737506","Score":"73.2","KEGG ID":"C18748","MS1 Composite Spectrum":"(210.9497, 24546.41)(211.9504, 1967.46)(212.9506, 1181.29)(270.9692, 2018.74)(271.9709, 896.09)(256.955, 102701.92)(257.9561, 8766.51)(258.9556, 5543.23)(259.9579, 194.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Nandrolone phenpropionate +14.048813","Annotations":"Nandrolone phenpropionate [ C27 H34 O3, overall=83.68, db=83.68, CAS ID=62-90-8, KEGG ID=C08155, METLIN ID=66836 ]","CAS Number":"62-90-8","ChEBI ID":"","Compound Name":"Nandrolone phenpropionate +14.048813","Ionization mode":"+","Mass":"428.2333","Retention Time":"14.048813","Score":"83.68","KEGG ID":"C08155","MS1 Composite Spectrum":"(429.2402, 29442.73)(430.2443, 7961.39)(431.2422, 3212.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"N-Carboxyethyl-?-aminobutyric acid","Annotations":"N-Carboxyethyl-?-aminobutyric acid [ C7 H13 N O4, overall=94.45, db=94.45, CAS ID=4386-03-2, KEGG ID=, METLIN ID=6542, HMP ID=HMDB02201 ]","CAS Number":"3/2/4386","ChEBI ID":"","Compound Name":"N-Carboxyethyl-?-aminobutyric acid","Ionization mode":"+","Mass":"175.0852","Retention Time":"1.1261877","Score":"94.45","KEGG ID":"","MS1 Composite Spectrum":"(176.0924, 147585.25)(177.0958, 13212.3)(178.104, 2935.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O4","Frequency":"16","HMP ID":"HMDB02201","LMP ID":""},{"Metabolite":"N-methylundec-10-enamide","Annotations":"N-methylundec-10-enamide [ C12 H23 N O, overall=94.99, db=94.99, METLIN ID=65467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methylundec-10-enamide","Ionization mode":"+","Mass":"197.1786","Retention Time":"10.444187","Score":"94.99","KEGG ID":"","MS1 Composite Spectrum":"(220.1683, 6014.17)(221.1631, 1868.4)(198.1861, 139710.39)(199.1889, 17450.79)(200.1962, 2356.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"N'-Nitrosoanabasine","Annotations":"N'-Nitrosoanabasine [ C10 H13 N3 O, overall=89.28, db=89.28, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ]","CAS Number":"37620-20-5","ChEBI ID":"","Compound Name":"N'-Nitrosoanabasine","Ionization mode":"-","Mass":"237.1124","Retention Time":"9.453625","Score":"89.28","KEGG ID":"C19477","MS1 Composite Spectrum":"(236.1052, 78119.67)(237.109, 12279.41)(238.1116, 1478.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Nonate","Annotations":"Nonate [ C9 H16 O4, overall=82.88, db=82.88, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate","Ionization mode":"+","Mass":"188.1056","Retention Time":"6.2082505","Score":"82.88","KEGG ID":"","MS1 Composite Spectrum":"(171.1021, 8961.79)(211.0949, 53936.16)(212.0981, 6458.76)(189.1129, 16567.39)(190.1167, 1566.1)(206.1395, 23900.64)(207.1487, 3752.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"16","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Nonate -6.1909385","Annotations":"Nonate [ C9 H16 O4, overall=99.78, db=99.78, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate -6.1909385","Ionization mode":"-","Mass":"188.1047","Retention Time":"6.1909385","Score":"99.78","KEGG ID":"","MS1 Composite Spectrum":"(187.0974, 149797.22)(188.1007, 15044.0)(189.1035, 1829.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"16","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Octhilinone","Annotations":"Octhilinone [ C11 H19 N O S, overall=96.17, db=96.17, CAS ID=26530-20-1, KEGG ID=C18752, METLIN ID=72525 ]","CAS Number":"26530-20-1","ChEBI ID":"","Compound Name":"Octhilinone","Ionization mode":"+","Mass":"213.1194","Retention Time":"9.988062","Score":"96.17","KEGG ID":"C18752","MS1 Composite Spectrum":"(214.1269, 22043.23)(215.1299, 2954.36)(216.1234, 1367.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Oleamide","Annotations":"Oleamide [ C18 H35 N O, overall=70.45, db=70.45, Lipid ID=LMFA08010004, METLIN ID=75450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oleamide","Ionization mode":"+","Mass":"281.2725","Retention Time":"13.051688","Score":"70.45","KEGG ID":"","MS1 Composite Spectrum":"(304.2605, 5563.0)(282.2797, 24723.77)(283.2708, 4249.45)(284.2671, 709.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 N O","Frequency":"16","HMP ID":"","LMP ID":"LMFA08010004"},{"Metabolite":"Onchidal","Annotations":"Onchidal [ C17 H24 O3, overall=57.67, db=57.67, CAS ID=67656-42-2, KEGG ID=C20000, METLIN ID=73485 ]","CAS Number":"67656-42-2","ChEBI ID":"","Compound Name":"Onchidal","Ionization mode":"+","Mass":"276.1732","Retention Time":"11.709251","Score":"57.67","KEGG ID":"C20000","MS1 Composite Spectrum":"(299.1618, 3532.23)(277.182, 11838.58)(278.1851, 2182.3)(279.1909, 1583.64)(294.2101, 2722.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Orthothymotinic Acid -8.804187","Annotations":"Orthothymotinic Acid [ C11 H14 O3, overall=86.58, db=86.58, CAS ID=548-51-6, METLIN ID=43837 ]","CAS Number":"548-51-6","ChEBI ID":"","Compound Name":"Orthothymotinic Acid -8.804187","Ionization mode":"-","Mass":"194.094","Retention Time":"8.804187","Score":"86.58","KEGG ID":"","MS1 Composite Spectrum":"(193.0867, 27063.89)(194.0898, 3378.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C45 H79 O7 P, overall=82.81, db=82.81, Lipid ID=LMGP10020070, METLIN ID=82216 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"762.5604","Retention Time":"13.734438","Score":"82.81","KEGG ID":"","MS1 Composite Spectrum":"(785.5478, 6132.29)(786.551, 3542.45)(787.5557, 1439.46)(763.5654, 15762.43)(764.5684, 8093.94)(765.5766, 3274.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H79 O7 P","Frequency":"16","HMP ID":"","LMP ID":"LMGP10020070"},{"Metabolite":"Parishin C","Annotations":"Parishin C [ C32 H40 O19, overall=62.02, db=62.02, KEGG ID=C17466, METLIN ID=71711 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Parishin C","Ionization mode":"+","Mass":"728.2165","Retention Time":"14.25175","Score":"62.02","KEGG ID":"C17466","MS1 Composite Spectrum":"(729.2242, 15965.18)(730.2258, 10394.21)(731.2243, 8961.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H40 O19","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z))","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) [ C40 H68 N O8 P, overall=42.50, db=42.50, Lipid ID=LMGP02010967, METLIN ID=77202 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z))","Ionization mode":"+","Mass":"743.4453","Retention Time":"10.296187","Score":"42.5","KEGG ID":"","MS1 Composite Spectrum":"(744.4526, 4653.04)(745.4548, 2160.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H68 N O8 P","Frequency":"16","HMP ID":"","LMP ID":"LMGP02010967"},{"Metabolite":"Pederin","Annotations":"Pederin [ C25 H45 N O9, overall=68.81, db=68.81, CAS ID=27973-72-4, KEGG ID=C15760, METLIN ID=71091 ]","CAS Number":"27973-72-4","ChEBI ID":"","Compound Name":"Pederin","Ionization mode":"+","Mass":"503.3123","Retention Time":"6.9224367","Score":"68.81","KEGG ID":"C15760","MS1 Composite Spectrum":"(504.3141, 8069.19)(505.3187, 2221.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N O9","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillin X","Annotations":"Penicillin X [ C16 H18 N2 O5 S, overall=90.72, db=90.72, CAS ID=525-91-7, KEGG ID=C17404, METLIN ID=71668 ]","CAS Number":"525-91-7","ChEBI ID":"","Compound Name":"Penicillin X","Ionization mode":"+","Mass":"350.0923","Retention Time":"11.820375","Score":"90.72","KEGG ID":"C17404","MS1 Composite Spectrum":"(351.0996, 31391.25)(352.1033, 6567.27)(353.1011, 3333.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O5 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Pentachloroethane","Annotations":"Pentachloroethane [ C2 H Cl5, overall=46.70, db=46.70, CAS ID=76-01-7, KEGG ID=C19496, METLIN ID=73188 ]","CAS Number":"76-01-7","ChEBI ID":"","Compound Name":"Pentachloroethane","Ionization mode":"+","Mass":"177.8706","Retention Time":"0.90099996","Score":"46.7","KEGG ID":"C19496","MS1 Composite Spectrum":"(200.8598, 37435.88)(378.7288, 8199.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H Cl5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Pentachlorophenol","Annotations":"Pentachlorophenol [ C6 H Cl5 O, overall=42.44, db=42.44, CAS ID=87-86-5, KEGG ID=C02575, METLIN ID=44572 ]","CAS Number":"87-86-5","ChEBI ID":"","Compound Name":"Pentachlorophenol","Ionization mode":"+","Mass":"241.8637","Retention Time":"0.89225","Score":"42.44","KEGG ID":"C02575","MS1 Composite Spectrum":"(264.8531, 53775.77)(506.7156, 8218.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H Cl5 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Perindopril","Annotations":"Perindopril [ C19 H32 N2 O5, overall=76.45, db=76.45, CAS ID=82834-16-0, KEGG ID=C07706, METLIN ID=1795 ]","CAS Number":"82834-16-0","ChEBI ID":"","Compound Name":"Perindopril","Ionization mode":"+","Mass":"368.2313","Retention Time":"13.121938","Score":"76.45","KEGG ID":"C07706","MS1 Composite Spectrum":"(369.2389, 14912.41)(370.2434, 3751.11)(371.2405, 1900.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 N2 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Annotations":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C26 H43 O9 P, overall=71.90, db=71.90, Lipid ID=LMGP04050030, METLIN ID=80018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Ionization mode":"+","Mass":"530.2663","Retention Time":"12.846374","Score":"71.9","KEGG ID":"","MS1 Composite Spectrum":"(531.2741, 21816.2)(532.2786, 8782.81)(533.2824, 1749.31)(548.3016, 18522.56)(549.3043, 7593.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 O9 P","Frequency":"16","HMP ID":"","LMP ID":"LMGP04050030"},{"Metabolite":"PG(22:2(13Z,16Z)/0:0) -9.453875","Annotations":"PG(22:2(13Z,16Z)/0:0) [ C28 H53 O9 P, overall=86.11, db=86.11, Lipid ID=LMGP04050027, METLIN ID=80015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(22:2(13Z,16Z)/0:0) -9.453875","Ionization mode":"-","Mass":"610.3465","Retention Time":"9.453875","Score":"86.11","KEGG ID":"","MS1 Composite Spectrum":"(609.3392, 16634.63)(610.3421, 6732.57)(611.346, 1489.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H53 O9 P","Frequency":"16","HMP ID":"","LMP ID":"LMGP04050027"},{"Metabolite":"Phytuberin","Annotations":"Phytuberin [ C17 H26 O4, overall=85.87, db=85.87, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin","Ionization mode":"+","Mass":"294.1833","Retention Time":"10.0981865","Score":"85.87","KEGG ID":"C09709","MS1 Composite Spectrum":"(317.1747, 3324.15)(295.1903, 17735.59)(296.1945, 3386.82)(297.2001, 1452.33)(312.2199, 2000.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin -10.07875","Annotations":"Phytuberin [ C17 H26 O4, overall=98.36, db=98.36, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -10.07875","Ionization mode":"-","Mass":"294.1826","Retention Time":"10.07875","Score":"98.36","KEGG ID":"C09709","MS1 Composite Spectrum":"(293.1753, 37584.83)(294.1785, 6899.58)(295.1802, 1201.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin -13.4278755","Annotations":"Phytuberin [ C17 H26 O4, overall=81.30, db=81.30, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -13.4278755","Ionization mode":"-","Mass":"294.1825","Retention Time":"13.4278755","Score":"81.3","KEGG ID":"C09709","MS1 Composite Spectrum":"(293.1753, 13138.56)(294.1783, 2916.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin -13.720374","Annotations":"Phytuberin [ C17 H26 O4, overall=96.93, db=96.93, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -13.720374","Ionization mode":"-","Mass":"294.1824","Retention Time":"13.720374","Score":"96.93","KEGG ID":"C09709","MS1 Composite Spectrum":"(293.1751, 22487.54)(294.1783, 3942.7)(295.1823, 830.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin -9.453625","Annotations":"Phytuberin [ C17 H26 O4, overall=98.21, db=98.21, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -9.453625","Ionization mode":"-","Mass":"294.1827","Retention Time":"9.453625","Score":"98.21","KEGG ID":"C09709","MS1 Composite Spectrum":"(587.3568, 17352.7)(588.3606, 6321.75)(589.3635, 1703.97)(293.1752, 226518.4)(294.1783, 42538.96)(295.181, 5406.24)(296.1837, 573.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/12:0) +11.812812","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=75.59, db=75.59, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0) +11.812812","Ionization mode":"+","Mass":"715.4295","Retention Time":"11.812812","Score":"75.59","KEGG ID":"","MS1 Composite Spectrum":"(716.4368, 12893.1)(717.4411, 6562.92)(718.444, 1707.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"16","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"PI(22:1(11Z)/0:0) +11.831626","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=81.25, db=81.25, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +11.831626","Ionization mode":"+","Mass":"671.4031","Retention Time":"11.831626","Score":"81.25","KEGG ID":"","MS1 Composite Spectrum":"(672.4096, 9330.5)(673.4129, 4436.99)(674.4114, 1240.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"16","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"Picolinic acid +1.5793749","Annotations":"Picolinic acid [ C6 H5 N O2, overall=87.74, db=87.74, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ]","CAS Number":"98-98-6","ChEBI ID":"","Compound Name":"Picolinic acid +1.5793749","Ionization mode":"+","Mass":"123.032","Retention Time":"1.5793749","Score":"87.74","KEGG ID":"C10164","MS1 Composite Spectrum":"(124.0393, 79156.85)(125.0425, 6014.36)(141.0648, 1399.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Pirimicarb","Annotations":"Pirimicarb [ C11 H18 N4 O2, overall=95.49, db=95.49, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ]","CAS Number":"23103-98-2","ChEBI ID":"","Compound Name":"Pirimicarb","Ionization mode":"+","Mass":"238.1421","Retention Time":"4.0516872","Score":"95.49","KEGG ID":"C11079","MS1 Composite Spectrum":"(261.1339, 1367.85)(239.1495, 61281.94)(240.1526, 7310.76)(241.1545, 1814.14)(256.1758, 39162.15)(257.1792, 5223.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -10.914187","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=74.90, db=74.90, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -10.914187","Ionization mode":"-","Mass":"326.1907","Retention Time":"10.914187","Score":"74.9","KEGG ID":"C15146","MS1 Composite Spectrum":"(325.1834, 65339.75)(326.1869, 12581.47)(327.183, 3978.77)(328.1802, 395.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -11.025813","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=80.28, db=80.28, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -11.025813","Ionization mode":"-","Mass":"326.1905","Retention Time":"11.025813","Score":"80.28","KEGG ID":"C15146","MS1 Composite Spectrum":"(325.1834, 30212.69)(326.1866, 6352.39)(327.1836, 1470.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -11.168564","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=70.75, db=70.75, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -11.168564","Ionization mode":"-","Mass":"326.1907","Retention Time":"11.168564","Score":"70.75","KEGG ID":"C15146","MS1 Composite Spectrum":"(325.1833, 35809.15)(326.1867, 6678.3)(327.1827, 2766.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Propiomazine","Annotations":"Propiomazine [ C20 H24 N2 O S, overall=91.13, db=91.13, CAS ID=1240-15-9, KEGG ID=C07405, METLIN ID=44141 ]","CAS Number":"1240-15-9","ChEBI ID":"","Compound Name":"Propiomazine","Ionization mode":"+","Mass":"362.1439","Retention Time":"7.231938","Score":"91.13","KEGG ID":"C07405","MS1 Composite Spectrum":"(363.1507, 30799.57)(364.1545, 7416.11)(365.1562, 1642.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"PS(P-16:0/0:0) +11.699564","Annotations":"PS(P-16:0/0:0) [ C22 H44 N O8 P, overall=81.17, db=81.17, Lipid ID=LMGP03070003, METLIN ID=78866 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/0:0) +11.699564","Ionization mode":"+","Mass":"481.2803","Retention Time":"11.699564","Score":"81.17","KEGG ID":"","MS1 Composite Spectrum":"(499.3147, 11486.24)(500.318, 2963.21)(980.5935, 5561.59)(981.5954, 3327.68)(982.6001, 1408.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 N O8 P","Frequency":"16","HMP ID":"","LMP ID":"LMGP03070003"},{"Metabolite":"PS(P-20:0/0:0)","Annotations":"PS(P-20:0/0:0) [ C26 H52 N O8 P, overall=81.12, db=81.12, Lipid ID=LMGP03070001, METLIN ID=78864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-20:0/0:0)","Ionization mode":"+","Mass":"559.3208","Retention Time":"5.2409377","Score":"81.12","KEGG ID":"","MS1 Composite Spectrum":"(560.329, 569228.0)(561.332, 158043.16)(562.3336, 37046.75)(563.3361, 6206.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H52 N O8 P","Frequency":"16","HMP ID":"","LMP ID":"LMGP03070001"},{"Metabolite":"Quinacetol","Annotations":"Quinacetol [ C11 H9 N O2, overall=96.47, db=96.47, CAS ID=57130-91-3, KEGG ID=C18944, METLIN ID=72704 ]","CAS Number":"57130-91-3","ChEBI ID":"","Compound Name":"Quinacetol","Ionization mode":"+","Mass":"187.064","Retention Time":"3.96675","Score":"96.47","KEGG ID":"C18944","MS1 Composite Spectrum":"(188.0712, 59467.86)(189.0746, 8682.09)(205.0979, 150300.98)(206.1013, 19164.65)(207.1044, 2363.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Resolvin D4","Annotations":"Resolvin D4 [ C22 H32 O5, overall=61.12, db=61.12, Lipid ID=LMFA04000009, METLIN ID=36433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Resolvin D4","Ionization mode":"+","Mass":"376.2215","Retention Time":"13.121812","Score":"61.12","KEGG ID":"","MS1 Composite Spectrum":"(399.2126, 4240.92)(400.2178, 1730.19)(401.219, 1639.95)(377.2291, 36976.66)(378.2353, 8248.23)(379.2343, 4524.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O5","Frequency":"16","HMP ID":"","LMP ID":"LMFA04000009"},{"Metabolite":"Rishitin","Annotations":"Rishitin [ C14 H22 O2, overall=98.28, db=98.28, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin","Ionization mode":"-","Mass":"222.1615","Retention Time":"9.453313","Score":"98.28","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1541, 82825.98)(222.1576, 13215.11)(223.1596, 1495.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin -11.446188","Annotations":"Rishitin [ C14 H22 O2, overall=85.87, db=85.87, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin -11.446188","Ionization mode":"-","Mass":"222.1616","Retention Time":"11.446188","Score":"85.87","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1542, 13579.62)(222.1575, 1962.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Ser His His","Annotations":"Ser His His [ C15 H21 N7 O5, overall=96.78, db=96.78, METLIN ID=22669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser His His","Ionization mode":"-","Mass":"379.1594","Retention Time":"9.454438","Score":"96.78","KEGG ID":"","MS1 Composite Spectrum":"(378.1524, 14704.08)(379.1557, 3067.84)(380.157, 693.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N7 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Stoloniferone G","Annotations":"Stoloniferone G [ C28 H44 O5, overall=62.26, db=62.26, Lipid ID=LMST01031094, METLIN ID=84044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Stoloniferone G","Ionization mode":"+","Mass":"477.3466","Retention Time":"14.049874","Score":"62.26","KEGG ID":"","MS1 Composite Spectrum":"(478.353, 5500.57)(479.3536, 2633.45)(480.3635, 1740.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 O5","Frequency":"16","HMP ID":"","LMP ID":"LMST01031094"},{"Metabolite":"Strictosidine aglycone","Annotations":"Strictosidine aglycone [ C21 H24 N2 O4, overall=38.55, db=38.55, CAS ID=85925-13-9, KEGG ID=C03309, METLIN ID=64335 ]","CAS Number":"85925-13-9","ChEBI ID":"","Compound Name":"Strictosidine aglycone","Ionization mode":"+","Mass":"368.1757","Retention Time":"11.776501","Score":"38.55","KEGG ID":"C03309","MS1 Composite Spectrum":"(391.1635, 3515.39)(386.2093, 4509.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N2 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Strigolactone ABC-rings","Annotations":"Strigolactone ABC-rings [ C14 H18 O3, overall=77.81, db=77.81, CAS ID=, KEGG ID=C18036, METLIN ID=64132 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Strigolactone ABC-rings","Ionization mode":"+","Mass":"234.1261","Retention Time":"10.090687","Score":"77.81","KEGG ID":"C18036","MS1 Composite Spectrum":"(235.1331, 11451.02)(236.1379, 2293.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfaphenazole","Annotations":"Sulfaphenazole [ C15 H14 N4 O2 S, overall=53.31, db=53.31, CAS ID=526-08-9, KEGG ID=D01954, METLIN ID=4101 ]","CAS Number":"526-08-9","ChEBI ID":"","Compound Name":"Sulfaphenazole","Ionization mode":"+","Mass":"314.0866","Retention Time":"10.82225","Score":"53.31","KEGG ID":"D01954","MS1 Composite Spectrum":"(297.0829, 7446.38)(298.0834, 2308.83)(299.0821, 1882.86)(337.0761, 15954.19)(338.0766, 4558.65)(339.0731, 3418.82)(315.0951, 3483.03)(332.1202, 7252.15)(333.1193, 2587.58)(334.1188, 1311.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N4 O2 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Tacrolimus","Annotations":"Tacrolimus [ C44 H69 N O12, overall=63.28, db=63.28, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ]","CAS Number":"104987-11-3","ChEBI ID":"","Compound Name":"Tacrolimus","Ionization mode":"+","Mass":"803.4814","Retention Time":"11.714374","Score":"63.28","KEGG ID":"C01375","MS1 Composite Spectrum":"(804.49, 5678.94)(805.4945, 2811.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O12","Frequency":"16","HMP ID":"","LMP ID":"LMPK04000003"},{"Metabolite":"Tacrolimus +11.775501","Annotations":"Tacrolimus [ C44 H69 N O12, overall=97.17, db=97.17, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ]","CAS Number":"104987-11-3","ChEBI ID":"","Compound Name":"Tacrolimus +11.775501","Ionization mode":"+","Mass":"803.4823","Retention Time":"11.775501","Score":"97.17","KEGG ID":"C01375","MS1 Composite Spectrum":"(804.4893, 15405.01)(805.4923, 7782.25)(806.4966, 2110.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O12","Frequency":"16","HMP ID":"","LMP ID":"LMPK04000003"},{"Metabolite":"Tetradecyl sulfate","Annotations":"Tetradecyl sulfate [ C14 H30 O4 S, overall=86.83, db=86.83, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ]","CAS Number":"139-88-8","ChEBI ID":"","Compound Name":"Tetradecyl sulfate","Ionization mode":"-","Mass":"354.2064","Retention Time":"10.89725","Score":"86.83","KEGG ID":"D06882","MS1 Composite Spectrum":"(353.1993, 5938.8)(354.2024, 1328.84)(355.1988, 808.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O4 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradecyl sulfate -11.0895","Annotations":"Tetradecyl sulfate [ C14 H30 O4 S, overall=95.61, db=95.61, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ]","CAS Number":"139-88-8","ChEBI ID":"","Compound Name":"Tetradecyl sulfate -11.0895","Ionization mode":"-","Mass":"294.1852","Retention Time":"11.0895","Score":"95.61","KEGG ID":"D06882","MS1 Composite Spectrum":"(293.1783, 34629.41)(294.1815, 6062.05)(295.1794, 1840.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O4 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"THTC","Annotations":"THTC [ C5 H8 O2 S, overall=94.18, db=94.18, KEGG ID=C11074, METLIN ID=68817 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THTC","Ionization mode":"+","Mass":"132.0248","Retention Time":"1.3987501","Score":"94.18","KEGG ID":"C11074","MS1 Composite Spectrum":"(133.032, 51693.04)(134.0347, 3239.27)(135.0296, 2364.27)(150.0591, 389281.0)(151.0618, 23889.2)(152.0577, 19774.22)(153.0634, 2853.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Thyrotropin releasing hormone","Annotations":"Thyrotropin releasing hormone [ C16 H22 N6 O4, overall=94.20, db=94.20, CAS ID=24305-27-9, KEGG ID=C03958, METLIN ID=44807, HMP ID=HMDB05763 ]","CAS Number":"24305-27-9","ChEBI ID":"","Compound Name":"Thyrotropin releasing hormone","Ionization mode":"-","Mass":"362.1694","Retention Time":"9.454376","Score":"94.2","KEGG ID":"C03958","MS1 Composite Spectrum":"(361.1619, 22900.73)(362.1661, 4880.49)(363.1661, 1040.89)(407.1674, 1598.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N6 O4","Frequency":"16","HMP ID":"HMDB05763","LMP ID":""},{"Metabolite":"trans-2-Phenylcyclopropanecarboxylic acid +11.666374","Annotations":"trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=82.91, db=82.91, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ]","CAS Number":"939-90-2","ChEBI ID":"","Compound Name":"trans-2-Phenylcyclopropanecarboxylic acid +11.666374","Ionization mode":"+","Mass":"162.0686","Retention Time":"11.666374","Score":"82.91","KEGG ID":"C15419","MS1 Composite Spectrum":"(163.0759, 32421.31)(164.0797, 4472.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"trans-2-Phenylcyclopropanecarboxylic acid +11.726624","Annotations":"trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=80.96, db=80.96, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ]","CAS Number":"939-90-2","ChEBI ID":"","Compound Name":"trans-2-Phenylcyclopropanecarboxylic acid +11.726624","Ionization mode":"+","Mass":"162.0686","Retention Time":"11.726624","Score":"80.96","KEGG ID":"C15419","MS1 Composite Spectrum":"(163.0759, 29357.43)(164.0795, 4424.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"trans-3-Aminocyclopentane-1-carboxylic acid","Annotations":"trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=86.77, db=86.77, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ]","CAS Number":"57376-72-4","ChEBI ID":"","Compound Name":"trans-3-Aminocyclopentane-1-carboxylic acid","Ionization mode":"+","Mass":"129.0793","Retention Time":"0.86881256","Score":"86.77","KEGG ID":"C13696","MS1 Composite Spectrum":"(152.068, 20012.96)(153.0625, 1105.12)(130.0863, 33538.97)(131.0896, 2386.39)(147.1132, 94280.55)(148.1161, 7480.18)(276.1924, 4741.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"trans-3-Aminocyclopentane-1-carboxylic acid +1.085125","Annotations":"trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=87.15, db=87.15, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ]","CAS Number":"57376-72-4","ChEBI ID":"","Compound Name":"trans-3-Aminocyclopentane-1-carboxylic acid +1.085125","Ionization mode":"+","Mass":"129.0791","Retention Time":"1.085125","Score":"87.15","KEGG ID":"C13696","MS1 Composite Spectrum":"(152.0698, 17863.86)(153.0687, 4455.61)(281.1487, 1808.55)(130.0866, 443376.1)(131.0896, 32532.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Tributyl phosphate","Annotations":"Tributyl phosphate [ C12 H27 O4 P, overall=96.09, db=96.09, CAS ID=126-73-8, KEGG ID=C14439, METLIN ID=70062 ]","CAS Number":"126-73-8","ChEBI ID":"","Compound Name":"Tributyl phosphate","Ionization mode":"+","Mass":"266.1656","Retention Time":"11.34575","Score":"96.09","KEGG ID":"C14439","MS1 Composite Spectrum":"(289.1553, 7572.36)(290.1588, 1654.96)(267.1729, 81440.81)(268.1766, 11175.01)(269.1788, 2046.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H27 O4 P","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Tributyl phosphate +11.419937","Annotations":"Tributyl phosphate [ C12 H27 O4 P, overall=98.00, db=98.00, CAS ID=126-73-8, KEGG ID=C14439, METLIN ID=70062 ]","CAS Number":"126-73-8","ChEBI ID":"","Compound Name":"Tributyl phosphate +11.419937","Ionization mode":"+","Mass":"266.1654","Retention Time":"11.419937","Score":"98","KEGG ID":"C14439","MS1 Composite Spectrum":"(289.1548, 10634.95)(290.1574, 1545.15)(267.1726, 99488.69)(268.1761, 14552.13)(269.1783, 1967.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H27 O4 P","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Trihomomethionine","Annotations":"Trihomomethionine [ C8 H17 N O2 S, overall=97.66, db=97.66, CAS ID=, KEGG ID=C17221, METLIN ID=64500 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trihomomethionine","Ionization mode":"-","Mass":"237.1031","Retention Time":"6.548124","Score":"97.66","KEGG ID":"C17221","MS1 Composite Spectrum":"(473.1927, 962.17)(236.0957, 34324.87)(237.0992, 3556.49)(238.0943, 1552.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O2 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Triphenyl phosphate","Annotations":"Triphenyl phosphate [ C18 H15 O4 P, overall=84.60, db=84.60, CAS ID=115-86-6, KEGG ID=C14235, METLIN ID=69897 ]","CAS Number":"115-86-6","ChEBI ID":"","Compound Name":"Triphenyl phosphate","Ionization mode":"+","Mass":"326.071","Retention Time":"11.248625","Score":"84.6","KEGG ID":"C14235","MS1 Composite Spectrum":"(349.0605, 3198.16)(327.0783, 12484.05)(328.0824, 2305.32)(344.1045, 2780.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 O4 P","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Triphenylphosphine oxide","Annotations":"Triphenylphosphine oxide [ C18 H15 O P, overall=98.34, db=98.34, CAS ID=791-28-6, METLIN ID=64889 ]","CAS Number":"791-28-6","ChEBI ID":"","Compound Name":"Triphenylphosphine oxide","Ionization mode":"+","Mass":"278.0865","Retention Time":"8.893125","Score":"98.34","KEGG ID":"","MS1 Composite Spectrum":"(301.0753, 2473.04)(279.0938, 57902.08)(280.0974, 12180.61)(281.1016, 1444.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 O P","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Tropicamide","Annotations":"Tropicamide [ C17 H20 N2 O2, overall=56.80, db=56.80, CAS ID=1508-75-4, METLIN ID=43367 ]","CAS Number":"1508-75-4","ChEBI ID":"","Compound Name":"Tropicamide","Ionization mode":"-","Mass":"330.1588","Retention Time":"9.45325","Score":"56.8","KEGG ID":"","MS1 Composite Spectrum":"(329.1515, 7538.93)(330.1564, 1682.29)(331.1491, 2405.77)(332.152, 291.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Ubiquinone","Annotations":"Ubiquinone [ C14 H18 O4, overall=72.32, db=72.32, CAS ID=727-81-1, KEGG ID=C00399, METLIN ID=6435, HMP ID=HMDB02012 ]","CAS Number":"727-81-1","ChEBI ID":"","Compound Name":"Ubiquinone","Ionization mode":"+","Mass":"250.1213","Retention Time":"10.371751","Score":"72.32","KEGG ID":"C00399","MS1 Composite Spectrum":"(251.1284, 9859.34)(252.1317, 2345.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O4","Frequency":"16","HMP ID":"HMDB02012","LMP ID":""},{"Metabolite":"Uplandicine","Annotations":"Uplandicine [ C17 H27 N O7, overall=79.88, db=79.88, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ]","CAS Number":"74202-10-1","ChEBI ID":"","Compound Name":"Uplandicine","Ionization mode":"-","Mass":"357.1776","Retention Time":"9.453563","Score":"79.88","KEGG ID":"C10412","MS1 Composite Spectrum":"(356.1702, 11196.07)(357.1733, 2143.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O7","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Zearalanone","Annotations":"Zearalanone [ C18 H24 O5, overall=64.92, db=64.92, CAS ID=5975-78-0, KEGG ID=C14754, METLIN ID=70308 ]","CAS Number":"5975-78-0","ChEBI ID":"","Compound Name":"Zearalanone","Ionization mode":"+","Mass":"320.1598","Retention Time":"12.003813","Score":"64.92","KEGG ID":"C14754","MS1 Composite Spectrum":"(343.1514, 3138.83)(321.1668, 32947.49)(322.1705, 5862.59)(323.1722, 3441.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Zopiclone","Annotations":"Zopiclone [ C17 H17 Cl N6 O3, overall=66.02, db=66.02, CAS ID=43200-80-2, KEGG ID=C12808, METLIN ID=3076 ]","CAS Number":"43200-80-2","ChEBI ID":"","Compound Name":"Zopiclone","Ionization mode":"+","Mass":"388.1046","Retention Time":"11.922875","Score":"66.02","KEGG ID":"C12808","MS1 Composite Spectrum":"(371.1017, 5612.29)(372.1009, 2080.5)(373.0974, 1969.51)(411.0936, 24430.14)(412.0948, 8242.46)(413.0918, 5959.31)(414.0933, 1341.88)(389.1115, 28018.78)(390.1125, 11271.61)(391.1107, 6789.65)(392.1109, 1464.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 Cl N6 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol","Annotations":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=94.75, db=94.75, KEGG ID=C04875, METLIN ID=66272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol","Ionization mode":"-","Mass":"339.2035","Retention Time":"8.740866","Score":"94.75","KEGG ID":"C04875","MS1 Composite Spectrum":"(338.1961, 26815.37)(339.1993, 5689.2)(340.2019, 876.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol","Annotations":"(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol [ C27 H48 O7, overall=98.18, db=98.18, Lipid ID=LMST01010327, METLIN ID=83928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol","Ionization mode":"+","Mass":"501.3667","Retention Time":"12.277534","Score":"98.18","KEGG ID":"","MS1 Composite Spectrum":"(502.3736, 20939.68)(503.3773, 6846.07)(504.3786, 1559.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O7","Frequency":"15","HMP ID":"","LMP ID":"LMST01010327"},{"Metabolite":"(R)-Lactate -1.3878","Annotations":"(R)-Lactate [ C3 H6 O3, overall=47.78, db=47.78, CAS ID=10326-41-7, KEGG ID=C00256, METLIN ID=63226 ]","CAS Number":"10326-41-7","ChEBI ID":"","Compound Name":"(R)-Lactate -1.3878","Ionization mode":"-","Mass":"90.0326","Retention Time":"1.3878","Score":"47.78","KEGG ID":"C00256","MS1 Composite Spectrum":"(89.0244, 10124.38)(135.0312, 11116.7)(136.0374, 1354.37)(137.0358, 5027.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"109.0015@0.8355333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"109.0015@0.8355333","Ionization mode":"+","Mass":"109.0015","Retention Time":"0.8355333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(110.0088, 201968.89)(111.0101, 35012.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"10-keto stearic acid +12.417466","Annotations":"10-keto stearic acid [ C18 H34 O3, overall=85.41, db=85.41, Lipid ID=LMFA01060066, METLIN ID=35760 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-keto stearic acid +12.417466","Ionization mode":"+","Mass":"298.251","Retention Time":"12.417466","Score":"85.41","KEGG ID":"","MS1 Composite Spectrum":"(281.2482, 2494.03)(321.2397, 5229.93)(322.2436, 979.64)(299.2587, 3737.3)(316.2854, 3726.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"15","HMP ID":"","LMP ID":"LMFA01060066"},{"Metabolite":"14E-Octadecenal","Annotations":"14E-Octadecenal [ C18 H34 O, overall=85.41, db=85.41, Lipid ID=LMFA06000231, METLIN ID=46517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"14E-Octadecenal","Ionization mode":"+","Mass":"266.2615","Retention Time":"13.734934","Score":"85.41","KEGG ID":"","MS1 Composite Spectrum":"(249.2582, 2429.13)(267.2685, 13834.28)(268.2715, 2960.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O","Frequency":"15","HMP ID":"","LMP ID":"LMFA06000231"},{"Metabolite":"15-hydroxy stearic acid -12.077067","Annotations":"15-hydroxy stearic acid [ C18 H36 O3, overall=83.07, db=83.07, Lipid ID=LMFA01050067, METLIN ID=35445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-hydroxy stearic acid -12.077067","Ionization mode":"-","Mass":"300.2654","Retention Time":"12.077067","Score":"83.07","KEGG ID":"","MS1 Composite Spectrum":"(299.2584, 5713.81)(300.2616, 1013.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"15","HMP ID":"","LMP ID":"LMFA01050067"},{"Metabolite":"16?-Hydroxy-17-epistanozolol","Annotations":"16?-Hydroxy-17-epistanozolol [ C21 H32 N2 O2, overall=45.98, db=45.98, CAS ID=125509-91-3, METLIN ID=2493 ]","CAS Number":"125509-91-3","ChEBI ID":"","Compound Name":"16?-Hydroxy-17-epistanozolol","Ionization mode":"+","Mass":"344.2495","Retention Time":"12.798066","Score":"45.98","KEGG ID":"","MS1 Composite Spectrum":"(367.2372, 3791.6)(345.2582, 13655.04)(346.2614, 3858.32)(347.2576, 1676.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N2 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"161.8496@0.9232666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"161.8496@0.9232666","Ionization mode":"-","Mass":"161.8496","Retention Time":"0.9232666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(160.8424, 343679.53)(161.8422, 9027.86)(162.8391, 298509.44)(163.8395, 7532.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione","Annotations":"17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione [ C21 H27 F O4, overall=84.61, db=84.61, CAS ID=336-77-6, KEGG ID=C15309, METLIN ID=70782 ]","CAS Number":"336-77-6","ChEBI ID":"","Compound Name":"17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione","Ionization mode":"+","Mass":"384.1717","Retention Time":"11.447534","Score":"84.61","KEGG ID":"C15309","MS1 Composite Spectrum":"(385.1786, 9435.07)(386.1818, 2084.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 F O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.486068","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=82.07, db=82.07, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.486068","Ionization mode":"-","Mass":"340.2062","Retention Time":"11.486068","Score":"82.07","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1988, 42616.7)(340.2022, 8621.88)(341.2018, 2160.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.535733","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=73.12, db=73.12, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.535733","Ionization mode":"-","Mass":"340.2062","Retention Time":"11.535733","Score":"73.12","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1988, 35879.22)(340.2025, 6431.95)(341.199, 2370.6)(342.1952, 486.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"18-oxo-Resolvin E1","Annotations":"18-oxo-Resolvin E1 [ C20 H28 O5, overall=45.68, db=45.68, Lipid ID=LMFA03070044, METLIN ID=75044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-oxo-Resolvin E1","Ionization mode":"+","Mass":"348.1942","Retention Time":"12.258667","Score":"45.68","KEGG ID":"","MS1 Composite Spectrum":"(371.1837, 4746.83)(349.2008, 3589.22)(366.226, 1381.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O5","Frequency":"15","HMP ID":"","LMP ID":"LMFA03070044"},{"Metabolite":"2-(3'-Methylthio)propylmalic acid +11.922","Annotations":"2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=70.51, db=70.51, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(3'-Methylthio)propylmalic acid +11.922","Ionization mode":"+","Mass":"222.0572","Retention Time":"11.922","Score":"70.51","KEGG ID":"C17214","MS1 Composite Spectrum":"(223.0645, 10797.61)(224.0659, 2001.38)(225.0638, 1652.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2-(3'-Methylthio)propylmalic acid +13.648602","Annotations":"2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=66.90, db=66.90, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(3'-Methylthio)propylmalic acid +13.648602","Ionization mode":"+","Mass":"222.0572","Retention Time":"13.648602","Score":"66.9","KEGG ID":"C17214","MS1 Composite Spectrum":"(223.0645, 15194.96)(224.0655, 3474.74)(225.0633, 2507.14)(445.1203, 6511.42)(446.1199, 2975.73)(447.1185, 2600.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.5576","Annotations":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate [ C27 H26 O5, overall=81.24, db=81.24, KEGG ID=C15027, METLIN ID=70521 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.5576","Ionization mode":"+","Mass":"452.16","Retention Time":"10.5576","Score":"81.24","KEGG ID":"C15027","MS1 Composite Spectrum":"(453.1669, 12970.08)(454.1715, 3774.39)(455.1683, 1614.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H26 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,6-Trichlorobiphenyl","Annotations":"2,3,6-Trichlorobiphenyl [ C12 H7 Cl3, overall=29.03, db=29.03, CAS ID=55702-45-9, KEGG ID=C14359, METLIN ID=69994 ]","CAS Number":"55702-45-9","ChEBI ID":"","Compound Name":"2,3,6-Trichlorobiphenyl","Ionization mode":"-","Mass":"255.9643","Retention Time":"0.80459994","Score":"29.03","KEGG ID":"C14359","MS1 Composite Spectrum":"(254.9571, 11796.88)(255.9569, 1238.65)(300.9613, 3063.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H7 Cl3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone","Annotations":"2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone [ C21 H20 O4, overall=64.96, db=64.96, Lipid ID=LMPK12120233, METLIN ID=52037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone","Ionization mode":"+","Mass":"336.1365","Retention Time":"12.4064665","Score":"64.96","KEGG ID":"","MS1 Composite Spectrum":"(359.1255, 1715.14)(337.1436, 11719.98)(338.1478, 1911.14)(339.1433, 1781.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O4","Frequency":"15","HMP ID":"","LMP ID":"LMPK12120233"},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.757935","Annotations":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=68.91, db=68.91, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.757935","Ionization mode":"+","Mass":"404.2568","Retention Time":"12.757935","Score":"68.91","KEGG ID":"","MS1 Composite Spectrum":"(427.2464, 6774.97)(428.2498, 2049.98)(429.2547, 1517.33)(405.2635, 3234.32)(422.29, 2453.04)(423.2897, 1195.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"250.178@6.948333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"250.178@6.948333","Ionization mode":"+","Mass":"250.178","Retention Time":"6.948333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(251.1847, 3806.45)(252.185, 1486.66)(268.2119, 4393.25)(269.2136, 1535.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"289.7935@0.9012667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"289.7935@0.9012667","Ionization mode":"+","Mass":"289.7935","Retention Time":"0.9012667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(312.7822, 70182.46)(602.5778, 6152.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=99.12, db=99.12, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone","Ionization mode":"+","Mass":"165.0797","Retention Time":"3.428","Score":"99.12","KEGG ID":"","MS1 Composite Spectrum":"(188.0694, 4867.51)(189.0725, 1807.58)(166.0866, 969107.9)(167.09, 100498.0)(168.0927, 8633.65)(331.1675, 4770.18)(332.1729, 1423.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylbutyroylcarnitine +9.005066","Annotations":"2-Methylbutyroylcarnitine [ C12 H24 N O4, overall=82.32, db=82.32, CAS ID=31023-25-3, METLIN ID=5367, HMP ID=HMDB00378 ]","CAS Number":"31023-25-3","ChEBI ID":"","Compound Name":"2-Methylbutyroylcarnitine +9.005066","Ionization mode":"+","Mass":"228.1371","Retention Time":"9.005066","Score":"82.32","KEGG ID":"","MS1 Composite Spectrum":"(211.133, 2469.39)(251.1261, 10702.39)(252.1314, 1605.04)(229.1441, 15096.41)(230.1464, 2362.2)(246.1707, 20567.23)(247.174, 3419.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N O4","Frequency":"15","HMP ID":"HMDB00378","LMP ID":""},{"Metabolite":"2-Oxosuccinamate","Annotations":"2-Oxosuccinamate [ C4 H5 N O4, overall=17.71, db=17.71, KEGG ID=C02362, METLIN ID=65753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxosuccinamate","Ionization mode":"-","Mass":"131.0244","Retention Time":"0.9619333","Score":"17.71","KEGG ID":"C02362","MS1 Composite Spectrum":"(261.0415, 15046.81)(321.0605, 1732.99)(307.033, 6996.75)(130.0173, 19192.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=98.21, db=98.21, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid","Ionization mode":"+","Mass":"145.1108","Retention Time":"1.4066669","Score":"98.21","KEGG ID":"","MS1 Composite Spectrum":"(146.1181, 497254.44)(147.1211, 42432.63)(148.1231, 5037.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +11.010135","Annotations":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=74.01, db=74.01, CAS ID=141-37-7, KEGG ID=C19417, METLIN ID=73120 ]","CAS Number":"141-37-7","ChEBI ID":"","Compound Name":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +11.010135","Ionization mode":"+","Mass":"302.1477","Retention Time":"11.010135","Score":"74.01","KEGG ID":"C19417","MS1 Composite Spectrum":"(303.1547, 13934.72)(304.1586, 2334.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.658465","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=94.68, db=94.68, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.658465","Ionization mode":"-","Mass":"392.2913","Retention Time":"9.658465","Score":"94.68","KEGG ID":"","MS1 Composite Spectrum":"(783.5762, 3833.3)(784.5806, 1809.66)(391.284, 115282.34)(392.2873, 29729.33)(393.2899, 4828.11)(394.2919, 632.14)(437.2892, 14308.94)(438.2928, 3863.24)(439.2952, 891.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"393.7567@0.88833326","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"393.7567@0.88833326","Ionization mode":"-","Mass":"393.7567","Retention Time":"0.88833326","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(786.5076, 4065.76)(846.5196, 3739.21)(392.7484, 6080.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine +3.0684664","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=97.42, db=97.42, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +3.0684664","Ionization mode":"+","Mass":"159.0901","Retention Time":"3.0684664","Score":"97.42","KEGG ID":"C02636","MS1 Composite Spectrum":"(142.0864, 9166.03)(143.0872, 1129.88)(182.079, 28925.39)(183.0815, 2772.31)(341.1685, 2438.81)(160.0975, 282728.44)(161.1005, 24029.43)(162.1029, 2899.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"3'-Deoxystreptomycin 6,3''-bis-phosphate","Annotations":"3'-Deoxystreptomycin 6,3''-bis-phosphate [ C21 H41 N7 O17 P2, overall=64.78, db=64.78, CAS ID=, KEGG ID=C04660, METLIN ID=2515 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3'-Deoxystreptomycin 6,3''-bis-phosphate","Ionization mode":"+","Mass":"742.2323","Retention Time":"14.251132","Score":"64.78","KEGG ID":"C04660","MS1 Composite Spectrum":"(743.2397, 9660.13)(744.2418, 6441.46)(745.2383, 5287.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 N7 O17 P2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Trimethylammonio)but-2-enoate +1.2657334","Annotations":"4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=92.94, db=92.94, KEGG ID=C04114, METLIN ID=66118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Trimethylammonio)but-2-enoate +1.2657334","Ionization mode":"+","Mass":"143.0948","Retention Time":"1.2657334","Score":"92.94","KEGG ID":"C04114","MS1 Composite Spectrum":"(166.0867, 7110.14)(144.1021, 68703.03)(145.1054, 6821.54)(146.1171, 1551.65)(161.1287, 41710.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"4E,9Z-Tetradecadienal +10.130666","Annotations":"4E,9Z-Tetradecadienal [ C14 H24 O, overall=84.15, db=84.15, Lipid ID=LMFA06000174, METLIN ID=46464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4E,9Z-Tetradecadienal +10.130666","Ionization mode":"+","Mass":"208.1833","Retention Time":"10.130666","Score":"84.15","KEGG ID":"","MS1 Composite Spectrum":"(191.18, 15609.44)(192.1825, 2474.55)(209.1905, 31338.96)(210.194, 5654.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O","Frequency":"15","HMP ID":"","LMP ID":"LMFA06000174"},{"Metabolite":"4-Hydroxyethinylestradiol","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=79.78, db=79.78, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol","Ionization mode":"-","Mass":"312.1749","Retention Time":"10.362533","Score":"79.78","KEGG ID":"","MS1 Composite Spectrum":"(311.1676, 45563.73)(312.1711, 9770.5)(313.1683, 2782.76)(314.1656, 375.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyethinylestradiol -10.454134","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=74.41, db=74.41, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol -10.454134","Ionization mode":"-","Mass":"312.175","Retention Time":"10.454134","Score":"74.41","KEGG ID":"","MS1 Composite Spectrum":"(311.1676, 27022.4)(312.1713, 6061.47)(313.1679, 2117.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"4-keto palmitic acid +10.478467","Annotations":"4-keto palmitic acid [ C16 H30 O3, overall=98.55, db=98.55, Lipid ID=LMFA01060052, METLIN ID=35746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-keto palmitic acid +10.478467","Ionization mode":"+","Mass":"270.22","Retention Time":"10.478467","Score":"98.55","KEGG ID":"","MS1 Composite Spectrum":"(293.2093, 65963.25)(294.213, 12578.19)(295.224, 2037.44)(288.2539, 107207.55)(289.2569, 18598.39)(290.2599, 2612.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"15","HMP ID":"","LMP ID":"LMFA01060052"},{"Metabolite":"4-Prenylresveratrol +11.011469","Annotations":"4-Prenylresveratrol [ C19 H20 O3, overall=56.39, db=56.39, Lipid ID=LMPK13090014, KEGG ID=C10285, METLIN ID=53242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Prenylresveratrol +11.011469","Ionization mode":"+","Mass":"296.1398","Retention Time":"11.011469","Score":"56.39","KEGG ID":"C10285","MS1 Composite Spectrum":"(319.1312, 1279.62)(297.1469, 20742.09)(298.1502, 3561.39)(299.1475, 2678.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O3","Frequency":"15","HMP ID":"","LMP ID":"LMPK13090014"},{"Metabolite":"4-Sulfobenzyl alcohol","Annotations":"4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=28.57, db=28.57, KEGG ID=C06678, METLIN ID=66489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzyl alcohol","Ionization mode":"-","Mass":"188.0114","Retention Time":"0.96333337","Score":"28.57","KEGG ID":"C06678","MS1 Composite Spectrum":"(187.0038, 3996.28)(247.026, 41397.98)(233.0089, 23159.01)(234.0136, 1469.93)(235.0066, 730.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O4 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyectoine","Annotations":"5-Hydroxyectoine [ C6 H10 N2 O3, overall=97.72, db=97.72, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyectoine","Ionization mode":"+","Mass":"158.07","Retention Time":"0.96133333","Score":"97.72","KEGG ID":"C16432","MS1 Composite Spectrum":"(159.0769, 125101.5)(160.0843, 10038.57)(161.0926, 3132.51)(176.1036, 465581.72)(177.106, 35424.9)(178.1067, 6828.69)(317.1487, 1302.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"6,8-Dihydroxypurine -1.6098667","Annotations":"6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=85.57, db=85.57, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ]","CAS Number":"13231-00-0","ChEBI ID":"","Compound Name":"6,8-Dihydroxypurine -1.6098667","Ionization mode":"-","Mass":"152.0333","Retention Time":"1.6098667","Score":"85.57","KEGG ID":"","MS1 Composite Spectrum":"(151.0258, 53260.25)(152.0293, 3339.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2","Frequency":"15","HMP ID":"HMDB01182","LMP ID":""},{"Metabolite":"6,9,12,15,18-Tetracosapentaynoic acid","Annotations":"6,9,12,15,18-Tetracosapentaynoic acid [ C24 H28 O2, overall=75.30, db=75.30, METLIN ID=35336 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6,9,12,15,18-Tetracosapentaynoic acid","Ionization mode":"+","Mass":"370.19","Retention Time":"11.820067","Score":"75.3","KEGG ID":"","MS1 Composite Spectrum":"(371.1972, 8863.26)(372.2033, 2623.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=70.43, db=70.43, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt","Ionization mode":"+","Mass":"251.1166","Retention Time":"10.040201","Score":"70.43","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1239, 25677.22)(253.1302, 4461.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"AminoDHQ","Annotations":"AminoDHQ [ C7 H11 N O5, overall=83.07, db=83.07, CAS ID=, KEGG ID=C12109, METLIN ID=63733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"AminoDHQ","Ionization mode":"+","Mass":"189.0645","Retention Time":"1.5796","Score":"83.07","KEGG ID":"C12109","MS1 Composite Spectrum":"(172.0608, 2426.07)(212.0536, 8894.78)(190.0718, 32838.69)(191.0753, 3125.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a monosaccharide","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=63.18, db=63.18, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide","Ionization mode":"+","Mass":"759.4557","Retention Time":"11.733534","Score":"63.18","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.463, 5712.31)(761.468, 2960.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"beta-D-Gentiobiosyl crocetin","Annotations":"beta-D-Gentiobiosyl crocetin [ C32 H44 O14, overall=89.29, db=89.29, KEGG ID=C19869, METLIN ID=73402 ]","CAS Number":"","ChEBI ID":"","Compound Name":"beta-D-Gentiobiosyl crocetin","Ionization mode":"+","Mass":"674.2535","Retention Time":"12.854135","Score":"89.29","KEGG ID":"C19869","MS1 Composite Spectrum":"(675.2614, 13041.29)(676.2648, 4949.39)(677.2643, 1928.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O14","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Betaine","Annotations":"Betaine [ C5 H12 N O2, overall=99.05, db=99.05, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ]","CAS Number":"107-43-7","ChEBI ID":"","Compound Name":"Betaine","Ionization mode":"+","Mass":"117.0789","Retention Time":"1.0362668","Score":"99.05","KEGG ID":"C00719","MS1 Composite Spectrum":"(140.0685, 46387.64)(118.0865, 724008.4)(119.0898, 44266.84)(120.0969, 5759.43)(235.165, 2261.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O2","Frequency":"15","HMP ID":"HMDB00043","LMP ID":""},{"Metabolite":"Betaine +1.2870667","Annotations":"Betaine [ C5 H12 N O2, overall=99.15, db=99.15, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ]","CAS Number":"107-43-7","ChEBI ID":"","Compound Name":"Betaine +1.2870667","Ionization mode":"+","Mass":"117.079","Retention Time":"1.2870667","Score":"99.15","KEGG ID":"C00719","MS1 Composite Spectrum":"(140.0712, 6104.21)(118.0866, 490917.8)(119.0896, 31106.06)(120.0921, 2829.2)(235.1653, 2617.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O2","Frequency":"15","HMP ID":"HMDB00043","LMP ID":""},{"Metabolite":"Bioresmethrin","Annotations":"Bioresmethrin [ C22 H26 O3, overall=64.77, db=64.77, CAS ID=28434-01-7, KEGG ID=C16810, METLIN ID=71360 ]","CAS Number":"28434-01-7","ChEBI ID":"","Compound Name":"Bioresmethrin","Ionization mode":"-","Mass":"338.1892","Retention Time":"9.454733","Score":"64.77","KEGG ID":"C16810","MS1 Composite Spectrum":"(337.1818, 5020.75)(338.1899, 1301.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Bis (2-hydroxypropyl) amine +2.9927332","Annotations":"Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=86.73, db=86.73, CAS ID=110-97-4, METLIN ID=44741 ]","CAS Number":"110-97-4","ChEBI ID":"","Compound Name":"Bis (2-hydroxypropyl) amine +2.9927332","Ionization mode":"+","Mass":"133.1104","Retention Time":"2.9927332","Score":"86.73","KEGG ID":"","MS1 Composite Spectrum":"(134.1175, 38820.13)(135.1209, 3395.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 Cl2 N O3 S4","Annotations":"[ C10 H2 Cl2 N O3 S4, overall=23.74, db=0.00, mfg=47.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 Cl2 N O3 S4","Ionization mode":"+","Mass":"381.8293","Retention Time":"0.8892666","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(404.8189, 20763.49)(786.6396, 6661.14)(787.6232, 2291.0)(788.6306, 5016.04)(789.6397, 2534.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 Cl2 N O3 S4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 N3 O","Annotations":"[ C10 H2 N3 O, overall=42.23, db=0.00, mfg=84.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N3 O","Ionization mode":"+","Mass":"180.0194","Retention Time":"2.0615335","Score":"42.23","KEGG ID":"","MS1 Composite Spectrum":"(181.0264, 24450.94)(182.0304, 1637.31)(198.0533, 18938.86)(199.0557, 1774.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N3 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 N3 O5 S2","Annotations":"[ C10 H2 N3 O5 S2, overall=44.02, db=0.00, mfg=88.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N3 O5 S2","Ionization mode":"-","Mass":"307.9442","Retention Time":"0.77340007","Score":"44.02","KEGG ID":"","MS1 Composite Spectrum":"(306.9372, 28803.72)(307.9378, 2730.95)(308.9361, 2883.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N3 O5 S2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H29 N11 O5","Annotations":"[ C12 H29 N11 O5, overall=30.10, db=0.00, mfg=60.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H29 N11 O5","Ionization mode":"+","Mass":"407.2361","Retention Time":"10.281333","Score":"30.1","KEGG ID":"","MS1 Composite Spectrum":"(425.2701, 3157.02)(832.5036, 3551.42)(833.508, 1860.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H29 N11 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H16 N14 O5","Annotations":"[ C13 H16 N14 O5, overall=41.72, db=0.00, mfg=83.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H16 N14 O5","Ionization mode":"+","Mass":"448.1412","Retention Time":"8.490999","Score":"41.72","KEGG ID":"","MS1 Composite Spectrum":"(449.1485, 5448.4)(450.1512, 1376.81)(466.176, 19184.4)(467.179, 3747.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N14 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H25 N O2 +8.807467","Annotations":"[ C13 H25 N O2, overall=40.15, db=0.00, mfg=80.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H25 N O2 +8.807467","Ionization mode":"+","Mass":"227.1891","Retention Time":"8.807467","Score":"40.15","KEGG ID":"","MS1 Composite Spectrum":"(250.1783, 17107.84)(251.1786, 3160.65)(228.1964, 19620.47)(229.1989, 3764.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H29 N","Annotations":"[ C13 H29 N, overall=43.35, db=0.00, mfg=86.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H29 N","Ionization mode":"+","Mass":"199.2307","Retention Time":"9.921267","Score":"43.35","KEGG ID":"","MS1 Composite Spectrum":"(200.2377, 16810.37)(201.2409, 2329.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H29 N","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H5 Cl N2 O14 S2","Annotations":"[ C13 H5 Cl N2 O14 S2, overall=38.27, db=0.00, mfg=76.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H5 Cl N2 O14 S2","Ionization mode":"-","Mass":"511.8869","Retention Time":"0.8704666","Score":"38.27","KEGG ID":"","MS1 Composite Spectrum":"(510.8792, 48195.93)(511.883, 4299.2)(512.8776, 15591.41)(513.8812, 1306.55)(514.8689, 6024.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H5 Cl N2 O14 S2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H27 N10 O","Annotations":"[ C14 H27 N10 O, overall=27.83, db=0.00, mfg=55.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H27 N10 O","Ionization mode":"+","Mass":"351.2388","Retention Time":"12.2076","Score":"27.83","KEGG ID":"","MS1 Composite Spectrum":"(352.2461, 22516.04)(353.2401, 7576.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N10 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H6 N2 O16 S2","Annotations":"[ C14 H6 N2 O16 S2, overall=38.18, db=0.00, mfg=76.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H6 N2 O16 S2","Ionization mode":"-","Mass":"521.9156","Retention Time":"0.86819994","Score":"38.18","KEGG ID":"","MS1 Composite Spectrum":"(520.9083, 38366.82)(521.9108, 3810.19)(522.9145, 1208.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H6 N2 O16 S2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H2 O17","Annotations":"[ C15 H2 O17, overall=42.65, db=0.00, mfg=85.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H2 O17","Ionization mode":"-","Mass":"453.9286","Retention Time":"0.8689334","Score":"42.65","KEGG ID":"","MS1 Composite Spectrum":"(452.921, 54800.31)(453.9247, 4992.08)(454.9263, 1955.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H2 O17","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H31 O8","Annotations":"[ C15 H31 O8, overall=49.45, db=0.00, mfg=98.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H31 O8","Ionization mode":"+","Mass":"339.2026","Retention Time":"5.8153996","Score":"49.45","KEGG ID":"","MS1 Composite Spectrum":"(340.2104, 6290.04)(357.2368, 189633.27)(358.2392, 16612.34)(696.438, 29598.81)(697.4411, 10195.06)(698.4443, 2544.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 O8","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H32 N7","Annotations":"[ C17 H32 N7, overall=35.15, db=0.00, mfg=70.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H32 N7","Ionization mode":"+","Mass":"334.2718","Retention Time":"11.7174015","Score":"35.15","KEGG ID":"","MS1 Composite Spectrum":"(335.2791, 2310.59)(352.3058, 6919.01)(353.3098, 2156.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 N7","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H32 N7 +11.774","Annotations":"[ C17 H32 N7, overall=34.31, db=0.00, mfg=68.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H32 N7 +11.774","Ionization mode":"+","Mass":"334.2718","Retention Time":"11.774","Score":"34.31","KEGG ID":"","MS1 Composite Spectrum":"(335.2783, 3193.86)(352.3056, 6175.9)(353.3071, 2021.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 N7","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H37 N +11.545199","Annotations":"[ C17 H37 N, overall=42.80, db=0.00, mfg=85.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H37 N +11.545199","Ionization mode":"+","Mass":"255.2932","Retention Time":"11.545199","Score":"42.8","KEGG ID":"","MS1 Composite Spectrum":"(256.3005, 34722.54)(257.3036, 6514.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H37 N","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H41 N","Annotations":"[ C23 H41 N, overall=42.29, db=0.00, mfg=84.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H41 N","Ionization mode":"+","Mass":"331.324","Retention Time":"11.8392","Score":"42.29","KEGG ID":"","MS1 Composite Spectrum":"(332.3314, 18997.37)(333.3346, 5038.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H41 N","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H46 N2 O3","Annotations":"[ C23 H46 N2 O3, overall=39.20, db=0.00, mfg=78.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H46 N2 O3","Ionization mode":"+","Mass":"398.3507","Retention Time":"11.545333","Score":"39.2","KEGG ID":"","MS1 Composite Spectrum":"(421.3384, 2061.31)(399.3583, 7552.91)(400.3611, 2366.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N2 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H47 N8 O2","Annotations":"[ C23 H47 N8 O2, overall=41.15, db=0.00, mfg=82.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H47 N8 O2","Ionization mode":"+","Mass":"467.3821","Retention Time":"11.390399","Score":"41.15","KEGG ID":"","MS1 Composite Spectrum":"(468.3888, 8098.19)(469.3919, 2204.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H47 N8 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H22 Cl N4 O29 S","Annotations":"[ C29 H22 Cl N4 O29 S, overall=41.18, db=0.00, mfg=82.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H22 Cl N4 O29 S","Ionization mode":"-","Mass":"956.979","Retention Time":"0.9102667","Score":"41.18","KEGG ID":"","MS1 Composite Spectrum":"(955.9719, 18929.25)(956.9751, 3849.04)(957.9696, 6458.57)(958.9731, 1141.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H22 Cl N4 O29 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H36 N19 O","Annotations":"[ C30 H36 N19 O, overall=35.30, db=0.00, mfg=70.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H36 N19 O","Ionization mode":"-","Mass":"678.3333","Retention Time":"9.454133","Score":"35.3","KEGG ID":"","MS1 Composite Spectrum":"(677.3266, 2584.87)(678.3311, 1128.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H36 N19 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H53 N8 O4","Annotations":"[ C30 H53 N8 O4, overall=37.63, db=0.00, mfg=75.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H53 N8 O4","Ionization mode":"+","Mass":"589.4186","Retention Time":"12.242799","Score":"37.63","KEGG ID":"","MS1 Composite Spectrum":"(590.4259, 12745.8)(591.4282, 4877.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H53 N8 O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H43 N8 O2","Annotations":"[ C33 H43 N8 O2, overall=35.24, db=0.00, mfg=70.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H43 N8 O2","Ionization mode":"+","Mass":"583.3504","Retention Time":"11.868467","Score":"35.24","KEGG ID":"","MS1 Composite Spectrum":"(584.3576, 5515.32)(585.3604, 2515.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H43 N8 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H27 Cl N13 O","Annotations":"[ C34 H27 Cl N13 O, overall=36.71, db=0.00, mfg=73.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H27 Cl N13 O","Ionization mode":"+","Mass":"668.214","Retention Time":"13.6500025","Score":"36.71","KEGG ID":"","MS1 Composite Spectrum":"(669.2232, 10611.35)(670.2242, 6055.62)(671.2204, 5451.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H27 Cl N13 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H3 Cl O3 S2","Annotations":"[ C4 H3 Cl O3 S2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H3 Cl O3 S2","Ionization mode":"+","Mass":"197.9216","Retention Time":"0.88973325","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(220.9105, 32837.06)(418.8343, 10134.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H3 Cl O3 S2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H61 N15 O3","Annotations":"[ C44 H61 N15 O3, overall=32.69, db=0.00, mfg=65.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H61 N15 O3","Ionization mode":"+","Mass":"847.5082","Retention Time":"11.694999","Score":"32.69","KEGG ID":"","MS1 Composite Spectrum":"(848.5151, 4851.42)(849.5185, 2616.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H61 N15 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H59 N18","Annotations":"[ C46 H59 N18, overall=48.17, db=0.00, mfg=96.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H59 N18","Ionization mode":"+","Mass":"863.5181","Retention Time":"12.437734","Score":"48.17","KEGG ID":"","MS1 Composite Spectrum":"(864.5241, 10640.22)(865.527, 6346.11)(866.5304, 2105.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H59 N18","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H72 N3 O7","Annotations":"[ C48 H72 N3 O7, overall=48.08, db=0.00, mfg=96.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H72 N3 O7","Ionization mode":"+","Mass":"802.536","Retention Time":"14.0484","Score":"48.08","KEGG ID":"","MS1 Composite Spectrum":"(803.5444, 37769.31)(804.5473, 18556.8)(805.5507, 6494.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H72 N3 O7","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H3 N2 O S","Annotations":"[ C5 H3 N2 O S, overall=39.97, db=0.00, mfg=79.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H3 N2 O S","Ionization mode":"+","Mass":"138.9947","Retention Time":"0.83580005","Score":"39.97","KEGG ID":"","MS1 Composite Spectrum":"(140.0021, 90395.21)(141.0051, 6619.3)(141.9993, 1411.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H3 N2 O S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H5 Cl O9 S","Annotations":"[ C5 H5 Cl O9 S, overall=32.52, db=0.00, mfg=65.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H5 Cl O9 S","Ionization mode":"+","Mass":"275.9367","Retention Time":"0.88280004","Score":"32.52","KEGG ID":"","MS1 Composite Spectrum":"(298.9263, 27197.05)(574.8612, 10733.54)(575.8594, 2873.36)(576.8515, 9207.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 Cl O9 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H Cl N4 O7 S","Annotations":"[ C6 H Cl N4 O7 S, overall=47.59, db=0.00, mfg=95.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H Cl N4 O7 S","Ionization mode":"-","Mass":"307.9258","Retention Time":"0.87333333","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(306.9185, 103313.72)(307.9213, 5611.25)(308.9159, 35466.03)(309.919, 1246.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H Cl N4 O7 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H Cl3 N2 O S","Annotations":"[ C6 H Cl3 N2 O S, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H Cl3 N2 O S","Ionization mode":"+","Mass":"253.8893","Retention Time":"0.88806665","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(276.8791, 30278.49)(530.7641, 15704.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H Cl3 N2 O S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H4 Cl2 O11 S","Annotations":"[ C7 H4 Cl2 O11 S, overall=45.52, db=0.00, mfg=91.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H4 Cl2 O11 S","Ionization mode":"-","Mass":"365.8838","Retention Time":"0.87606674","Score":"45.52","KEGG ID":"","MS1 Composite Spectrum":"(790.7786, 2851.92)(364.8767, 47227.18)(365.8805, 2266.19)(366.8739, 29671.2)(367.8773, 1271.89)(368.8692, 7109.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H4 Cl2 O11 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H Cl N2 O3 S","Annotations":"[ C8 H Cl N2 O3 S, overall=43.60, db=0.00, mfg=87.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H Cl N2 O3 S","Ionization mode":"-","Mass":"239.9386","Retention Time":"0.8747332","Score":"43.6","KEGG ID":"","MS1 Composite Spectrum":"(238.9314, 56757.54)(239.9343, 1941.13)(240.9286, 20310.34)(241.9329, 943.47)(298.9539, 1199.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H Cl N2 O3 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H6 O2 S5","Annotations":"[ C8 H6 O2 S5, overall=40.72, db=0.00, mfg=81.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H6 O2 S5","Ionization mode":"-","Mass":"293.8983","Retention Time":"0.9082001","Score":"40.72","KEGG ID":"","MS1 Composite Spectrum":"(292.891, 79817.21)(293.8908, 16359.95)(294.889, 13417.25)(295.8894, 1981.72)(274.8803, 12369.35)(275.8804, 2433.22)(276.8765, 2618.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O2 S5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C8 N O2 S","Annotations":"[ C8 N O2 S, overall=34.56, db=0.00, mfg=69.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 N O2 S","Ionization mode":"+","Mass":"173.9658","Retention Time":"0.91573334","Score":"34.56","KEGG ID":"","MS1 Composite Spectrum":"(196.9551, 39613.96)(197.9553, 4384.86)(191.9995, 46127.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 N O2 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 N2 O3 S","Annotations":"[ C9 H2 N2 O3 S, overall=42.99, db=0.00, mfg=85.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 N2 O3 S","Ionization mode":"+","Mass":"217.9785","Retention Time":"0.87920004","Score":"42.99","KEGG ID":"","MS1 Composite Spectrum":"(240.9677, 231927.12)(241.9712, 11325.28)(242.9705, 6650.72)(458.9452, 24333.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 N2 O3 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H27 N8 O7","Annotations":"[ C9 H27 N8 O7, overall=47.94, db=0.00, mfg=95.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H27 N8 O7","Ionization mode":"+","Mass":"359.2","Retention Time":"5.741467","Score":"47.94","KEGG ID":"","MS1 Composite Spectrum":"(360.2073, 8582.56)(361.21, 1660.57)(377.2343, 413634.16)(378.237, 44636.43)(379.2404, 1855.0)(736.4333, 120339.29)(737.4367, 41922.86)(738.4387, 11863.51)(739.4415, 2098.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H27 N8 O7","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H7 N5","Annotations":"[ C9 H7 N5, overall=42.29, db=0.00, mfg=84.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H7 N5","Ionization mode":"+","Mass":"185.0694","Retention Time":"1.0186667","Score":"42.29","KEGG ID":"","MS1 Composite Spectrum":"(186.0768, 77344.7)(187.0801, 8202.55)(203.1036, 14172.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 N5 O2 S","Annotations":"[ C9 H8 N5 O2 S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 N5 O2 S","Ionization mode":"+","Mass":"250.0398","Retention Time":"12.605533","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(251.0471, 7491.54)(501.0864, 8661.01)(502.0881, 4085.4)(503.0847, 3519.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N5 O2 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Callytriol C -10.9184","Annotations":"Callytriol C [ C23 H24 O3, overall=83.40, db=83.40, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ]","CAS Number":"185548-40-7","ChEBI ID":"","Compound Name":"Callytriol C -10.9184","Ionization mode":"-","Mass":"394.1775","Retention Time":"10.9184","Score":"83.4","KEGG ID":"C17005","MS1 Composite Spectrum":"(393.1702, 6133.37)(394.1743, 1651.27)(395.1726, 682.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Callytriol C -10.988733","Annotations":"Callytriol C [ C23 H24 O3, overall=78.81, db=78.81, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ]","CAS Number":"185548-40-7","ChEBI ID":"","Compound Name":"Callytriol C -10.988733","Ionization mode":"-","Mass":"394.1776","Retention Time":"10.988733","Score":"78.81","KEGG ID":"C17005","MS1 Composite Spectrum":"(393.17, 5082.72)(394.174, 1087.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Capillartemisin B","Annotations":"Capillartemisin B [ C19 H24 O4, overall=77.45, db=77.45, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ]","CAS Number":"85819-51-8","ChEBI ID":"","Compound Name":"Capillartemisin B","Ionization mode":"+","Mass":"316.1662","Retention Time":"9.4742","Score":"77.45","KEGG ID":"C17795","MS1 Composite Spectrum":"(339.1561, 5252.81)(317.1732, 13150.02)(318.1765, 2875.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Capsi-amide","Annotations":"Capsi-amide [ C17 H35 N O, overall=81.16, db=81.16, CAS ID=64317-66-4, KEGG ID=C17515, METLIN ID=71748 ]","CAS Number":"64317-66-4","ChEBI ID":"","Compound Name":"Capsi-amide","Ionization mode":"+","Mass":"269.2724","Retention Time":"12.3259325","Score":"81.16","KEGG ID":"C17515","MS1 Composite Spectrum":"(270.2799, 14662.69)(271.2832, 2203.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10589","Annotations":"CAY10589 [ C25 H28 Cl N3 O2 S, overall=80.40, db=80.40, CAS ID=1077626-52-8, METLIN ID=45473 ]","CAS Number":"1077626-52-8","ChEBI ID":"","Compound Name":"CAY10589","Ionization mode":"-","Mass":"469.1569","Retention Time":"3.3279998","Score":"80.4","KEGG ID":"","MS1 Composite Spectrum":"(468.1496, 43895.21)(469.1526, 9012.44)(470.1471, 18270.54)(471.1496, 4327.07)(472.1462, 1809.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 Cl N3 O2 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"cholesteryl beta-D-glucoside","Annotations":"cholesteryl beta-D-glucoside [ C33 H56 O6, overall=73.11, db=73.11, Lipid ID=LMST01010173, KEGG ID=C03855, METLIN ID=57618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cholesteryl beta-D-glucoside","Ionization mode":"+","Mass":"548.4094","Retention Time":"14.480599","Score":"73.11","KEGG ID":"C03855","MS1 Composite Spectrum":"(549.4147, 8251.72)(550.4188, 2290.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H56 O6","Frequency":"15","HMP ID":"","LMP ID":"LMST01010173"},{"Metabolite":"cis-Caryophyllene +10.393535","Annotations":"cis-Caryophyllene [ C14 H22, overall=86.05, db=86.05, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene +10.393535","Ionization mode":"+","Mass":"208.1834","Retention Time":"10.393535","Score":"86.05","KEGG ID":"","MS1 Composite Spectrum":"(191.18, 43650.41)(192.1833, 6577.72)(209.1907, 23811.35)(210.1942, 4284.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Caryophyllene +10.4766","Annotations":"cis-Caryophyllene [ C14 H22, overall=96.54, db=96.54, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene +10.4766","Ionization mode":"+","Mass":"208.1834","Retention Time":"10.4766","Score":"96.54","KEGG ID":"","MS1 Composite Spectrum":"(191.1801, 88464.7)(192.1838, 13710.22)(193.1907, 1407.52)(209.1906, 20847.96)(210.1938, 3969.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Val Gly","Annotations":"Cys Val Gly [ C10 H19 N3 O4 S, overall=58.36, db=58.36, METLIN ID=19930 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Val Gly","Ionization mode":"+","Mass":"277.1069","Retention Time":"4.1838665","Score":"58.36","KEGG ID":"","MS1 Composite Spectrum":"(260.1036, 5579.93)(300.0965, 12858.97)(301.1051, 1864.01)(278.1149, 6218.76)(279.1204, 1335.84)(295.1426, 6674.15)(296.1524, 1129.68)(297.141, 2122.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N3 O4 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Derricin +5.4273334","Annotations":"Derricin [ C21 H22 O3, overall=68.94, db=68.94, Lipid ID=LMPK12120009, METLIN ID=51815 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Derricin +5.4273334","Ionization mode":"+","Mass":"322.1533","Retention Time":"5.4273334","Score":"68.94","KEGG ID":"","MS1 Composite Spectrum":"(345.1425, 29051.18)(346.1465, 5994.8)(347.1514, 1334.07)(667.2955, 26562.41)(668.2979, 9578.95)(669.3061, 5986.89)(323.1607, 116145.64)(324.1639, 22095.53)(325.1696, 4751.78)(645.3133, 4243.68)(646.3158, 1555.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O3","Frequency":"15","HMP ID":"","LMP ID":"LMPK12120009"},{"Metabolite":"Dihydrolevobunolol","Annotations":"Dihydrolevobunolol [ C17 H27 N O3, overall=99.25, db=99.25, CAS ID=, METLIN ID=939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrolevobunolol","Ionization mode":"+","Mass":"293.1995","Retention Time":"8.760601","Score":"99.25","KEGG ID":"","MS1 Composite Spectrum":"(316.1887, 128577.18)(317.1919, 25377.92)(318.1955, 3700.41)(609.3867, 13893.03)(610.3907, 6117.04)(611.3937, 1446.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoterb -11.046","Annotations":"Dinoterb [ C10 H12 N2 O5, overall=98.70, db=98.70, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ]","CAS Number":"1420-07-1","ChEBI ID":"","Compound Name":"Dinoterb -11.046","Ionization mode":"-","Mass":"240.0742","Retention Time":"11.046","Score":"98.7","KEGG ID":"C18671","MS1 Composite Spectrum":"(239.067, 69031.15)(240.0707, 8636.27)(241.0734, 1424.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Divinylchlorophyll a","Annotations":"Divinylchlorophyll a [ C55 H70 Mg N4 O5, overall=74.39, db=74.39, CAS ID=, KEGG ID=C11850, METLIN ID=63919 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Divinylchlorophyll a","Ionization mode":"+","Mass":"907.5445","Retention Time":"12.432","Score":"74.39","KEGG ID":"C11850","MS1 Composite Spectrum":"(908.5521, 10918.89)(909.5558, 6566.7)(910.559, 2266.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H70 Mg N4 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"DMPO","Annotations":"DMPO [ C6 H11 N O, overall=99.51, db=99.51, CAS ID=3317-61-1, METLIN ID=64638 ]","CAS Number":"3317-61-1","ChEBI ID":"","Compound Name":"DMPO","Ionization mode":"+","Mass":"113.0842","Retention Time":"1.2604668","Score":"99.51","KEGG ID":"","MS1 Composite Spectrum":"(136.076, 39195.81)(137.0792, 3854.32)(114.0915, 293840.8)(115.0947, 18886.45)(116.1004, 1998.78)(131.118, 1173471.4)(132.1213, 84483.42)(133.1233, 5325.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"D-Xylulose","Annotations":"D-Xylulose [ C5 H10 O5, overall=97.46, db=97.46, CAS ID=551-84-8, KEGG ID=C00310, METLIN ID=63099 ]","CAS Number":"551-84-8","ChEBI ID":"","Compound Name":"D-Xylulose","Ionization mode":"+","Mass":"150.0534","Retention Time":"1.0047333","Score":"97.46","KEGG ID":"C00310","MS1 Composite Spectrum":"(173.0427, 273733.84)(174.046, 17195.19)(175.0469, 3683.17)(323.0949, 22375.05)(324.0983, 2822.34)(168.0852, 32621.84)(169.0901, 2537.22)(170.0777, 2246.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Ferimzone","Annotations":"Ferimzone [ C15 H18 N4, overall=80.39, db=80.39, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ]","CAS Number":"89269-64-7","ChEBI ID":"","Compound Name":"Ferimzone","Ionization mode":"+","Mass":"254.1523","Retention Time":"9.024868","Score":"80.39","KEGG ID":"C18579","MS1 Composite Spectrum":"(237.1464, 1803.11)(277.1418, 7012.1)(278.146, 1429.7)(255.1597, 7817.82)(256.1686, 1764.61)(272.1864, 8721.24)(273.19, 1997.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin A","Annotations":"Fusicoccin A [ C36 H58 O12, overall=67.49, db=67.49, METLIN ID=53693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fusicoccin A","Ionization mode":"+","Mass":"699.4203","Retention Time":"10.3006","Score":"67.49","KEGG ID":"","MS1 Composite Spectrum":"(700.4262, 5399.02)(701.4279, 2222.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H58 O12","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"HC Yellow No. 4 -3.4049997","Annotations":"HC Yellow No. 4 [ C10 H14 N2 O5, overall=99.58, db=99.58, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ]","CAS Number":"59820-43-8","ChEBI ID":"","Compound Name":"HC Yellow No. 4 -3.4049997","Ionization mode":"-","Mass":"242.0897","Retention Time":"3.4049997","Score":"99.58","KEGG ID":"C19431","MS1 Composite Spectrum":"(241.0829, 48297.88)(242.0861, 5468.15)(243.0889, 1131.15)(287.0879, 41269.49)(288.0911, 4986.64)(289.0929, 1352.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Isopropenylacetic acid","Annotations":"Isopropenylacetic acid [ C5 H8 O2, overall=87.29, db=87.29, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopropenylacetic acid","Ionization mode":"+","Mass":"100.0525","Retention Time":"11.009533","Score":"87.29","KEGG ID":"","MS1 Composite Spectrum":"(83.0489, 11538.66)(223.0955, 1232.87)(101.0598, 77354.31)(102.0634, 5214.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2","Frequency":"15","HMP ID":"","LMP ID":"LMFA01020110"},{"Metabolite":"Ivermectin B1a","Annotations":"Ivermectin B1a [ C48 H74 O14, overall=92.64, db=92.64, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ]","CAS Number":"71827-03-7","ChEBI ID":"","Compound Name":"Ivermectin B1a","Ionization mode":"+","Mass":"437.254","Retention Time":"11.6830015","Score":"92.64","KEGG ID":"C07970","MS1 Composite Spectrum":"(455.2878, 3360.08)(892.5421, 11370.99)(893.5449, 6642.17)(894.5494, 2553.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H74 O14","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl-","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=98.52, db=98.52, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl-","Ionization mode":"+","Mass":"131.0949","Retention Time":"1.0376667","Score":"98.52","KEGG ID":"","MS1 Composite Spectrum":"(154.0846, 23039.88)(285.1789, 14921.39)(286.1817, 2980.13)(132.1023, 700716.1)(133.1056, 51369.06)(134.1123, 5245.22)(263.1973, 85762.48)(264.2004, 11819.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- +2.2664669","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=97.77, db=97.77, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- +2.2664669","Ionization mode":"+","Mass":"131.0949","Retention Time":"2.2664669","Score":"97.77","KEGG ID":"","MS1 Composite Spectrum":"(154.0845, 5594.0)(132.1024, 408675.62)(133.1054, 32923.84)(134.1151, 1901.07)(263.1984, 1390.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"L-Histidine","Annotations":"L-Histidine [ C6 H9 N3 O2, overall=94.92, db=94.92, CAS ID=71-00-1, KEGG ID=C00135, METLIN ID=21, HMP ID=HMDB00177 ]","CAS Number":"71-00-1","ChEBI ID":"","Compound Name":"L-Histidine","Ionization mode":"+","Mass":"155.0699","Retention Time":"0.9126667","Score":"94.92","KEGG ID":"C00135","MS1 Composite Spectrum":"(156.0771, 168164.2)(157.0803, 12802.24)(158.0892, 3347.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O2","Frequency":"15","HMP ID":"HMDB00177","LMP ID":""},{"Metabolite":"Lyngbyatoxin","Annotations":"Lyngbyatoxin [ C27 H39 N3 O2, overall=47.32, db=47.32, CAS ID=70497-14-2, KEGG ID=C15720, METLIN ID=71051 ]","CAS Number":"70497-14-2","ChEBI ID":"","Compound Name":"Lyngbyatoxin","Ionization mode":"+","Mass":"459.2863","Retention Time":"6.8212667","Score":"47.32","KEGG ID":"C15720","MS1 Composite Spectrum":"(460.2935, 5954.59)(461.2943, 2177.43)(462.2886, 1676.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 N3 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -9.661733","Annotations":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=91.92, db=91.92, METLIN ID=35518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -9.661733","Ionization mode":"-","Mass":"310.1772","Retention Time":"9.661733","Score":"91.92","KEGG ID":"","MS1 Composite Spectrum":"(309.1699, 16506.48)(310.1734, 3125.7)(311.1735, 1048.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"MG(16:1(9Z)/0:0/0:0)","Annotations":"MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=70.29, db=70.29, METLIN ID=62347, HMP ID=HMDB11565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:1(9Z)/0:0/0:0)","Ionization mode":"-","Mass":"328.2604","Retention Time":"12.8178","Score":"70.29","KEGG ID":"","MS1 Composite Spectrum":"(327.2527, 5080.01)(328.2555, 1385.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O4","Frequency":"15","HMP ID":"HMDB11565","LMP ID":""},{"Metabolite":"MG(22:1(13Z)/0:0/0:0)","Annotations":"MG(22:1(13Z)/0:0/0:0) [ C25 H48 O4, overall=79.61, db=79.61, METLIN ID=62364, HMP ID=HMDB11582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(22:1(13Z)/0:0/0:0)","Ionization mode":"+","Mass":"429.3815","Retention Time":"12.895802","Score":"79.61","KEGG ID":"","MS1 Composite Spectrum":"(430.3886, 12409.59)(431.3923, 3826.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H48 O4","Frequency":"15","HMP ID":"HMDB11582","LMP ID":""},{"Metabolite":"MID42031:25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehyd","Annotations":"MID42031:25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehyd [ C27 H38 O2, overall=20.49, db=20.49, Lipid ID=LMST03020091, METLIN ID=42031 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42031:25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehyd","Ionization mode":"-","Mass":"394.2834","Retention Time":"13.720666","Score":"20.49","KEGG ID":"","MS1 Composite Spectrum":"(393.2761, 24784.16)(394.2793, 6940.11)(395.2743, 9022.16)(396.2769, 2358.35)(439.2813, 841.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O2","Frequency":"15","HMP ID":"","LMP ID":"LMST03020091"},{"Metabolite":"MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-","Annotations":"MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- [ C40 H66 O14, overall=55.26, db=55.26, Lipid ID=LMST01080059, METLIN ID=84215 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-","Ionization mode":"+","Mass":"787.4717","Retention Time":"10.289134","Score":"55.26","KEGG ID":"","MS1 Composite Spectrum":"(788.4762, 4214.67)(789.4809, 2348.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H66 O14","Frequency":"15","HMP ID":"","LMP ID":"LMST01080059"},{"Metabolite":"Montanol","Annotations":"Montanol [ C21 H36 O4, overall=53.86, db=53.86, CAS ID=71117-50-5, KEGG ID=C09137, METLIN ID=67459 ]","CAS Number":"71117-50-5","ChEBI ID":"","Compound Name":"Montanol","Ionization mode":"-","Mass":"352.2578","Retention Time":"14.091","Score":"53.86","KEGG ID":"C09137","MS1 Composite Spectrum":"(351.2504, 4638.42)(352.2546, 838.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H36 O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylserine","Annotations":"N-Acetylserine [ C5 H9 N O4, overall=95.30, db=95.30, CAS ID=16354-58-8, METLIN ID=308, HMP ID=HMDB02931 ]","CAS Number":"16354-58-8","ChEBI ID":"","Compound Name":"N-Acetylserine","Ionization mode":"+","Mass":"147.0537","Retention Time":"0.9485334","Score":"95.3","KEGG ID":"","MS1 Composite Spectrum":"(170.0426, 60320.26)(171.0463, 5075.98)(148.0609, 551939.3)(149.0641, 34887.25)(150.0734, 10341.32)(295.1154, 3733.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O4","Frequency":"15","HMP ID":"HMDB02931","LMP ID":""},{"Metabolite":"Neoilludin A","Annotations":"Neoilludin A [ C15 H22 O6, overall=82.51, db=82.51, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A","Ionization mode":"+","Mass":"298.1419","Retention Time":"6.095267","Score":"82.51","KEGG ID":"C19956","MS1 Composite Spectrum":"(321.1318, 21683.88)(322.1361, 3299.65)(323.1441, 1263.63)(299.1495, 11383.72)(300.1544, 2241.65)(316.1754, 2681.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Noruron","Annotations":"Noruron [ C13 H22 N2 O, overall=95.14, db=95.14, CAS ID=18530-56-8, KEGG ID=C19111, METLIN ID=72853 ]","CAS Number":"18530-56-8","ChEBI ID":"","Compound Name":"Noruron","Ionization mode":"+","Mass":"244.1542","Retention Time":"3.3713999","Score":"95.14","KEGG ID":"C19111","MS1 Composite Spectrum":"(245.1616, 172709.06)(246.165, 21935.16)(247.1665, 2960.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N2 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl valine","Annotations":"N-stearoyl valine [ C23 H45 N O3, overall=81.92, db=81.92, Lipid ID=LMFA08020122, METLIN ID=75504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl valine","Ionization mode":"+","Mass":"383.3395","Retention Time":"13.348999","Score":"81.92","KEGG ID":"","MS1 Composite Spectrum":"(406.3286, 8079.64)(407.3329, 2174.14)(384.3469, 7947.58)(385.3495, 2281.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H45 N O3","Frequency":"15","HMP ID":"","LMP ID":"LMFA08020122"},{"Metabolite":"Ochotensine","Annotations":"Ochotensine [ C21 H21 N O4, overall=80.29, db=80.29, CAS ID=4959-88-0, KEGG ID=C09597, METLIN ID=67834 ]","CAS Number":"4959-88-0","ChEBI ID":"","Compound Name":"Ochotensine","Ionization mode":"-","Mass":"411.1676","Retention Time":"10.913133","Score":"80.29","KEGG ID":"C09597","MS1 Composite Spectrum":"(410.1604, 5293.25)(411.1637, 1471.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Onchidal +9.473535","Annotations":"Onchidal [ C17 H24 O3, overall=49.92, db=49.92, CAS ID=67656-42-2, KEGG ID=C20000, METLIN ID=73485 ]","CAS Number":"67656-42-2","ChEBI ID":"","Compound Name":"Onchidal +9.473535","Ionization mode":"+","Mass":"276.1749","Retention Time":"9.473535","Score":"49.92","KEGG ID":"C20000","MS1 Composite Spectrum":"(299.1682, 1723.07)(277.1822, 7974.21)(278.1861, 1201.09)(279.1915, 1096.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Pantothenic Acid -3.6637335","Annotations":"Pantothenic Acid [ C9 H17 N O5, overall=99.50, db=99.50, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ]","CAS Number":"137-08-6","ChEBI ID":"","Compound Name":"Pantothenic Acid -3.6637335","Ionization mode":"-","Mass":"219.1104","Retention Time":"3.6637335","Score":"99.5","KEGG ID":"C00864","MS1 Composite Spectrum":"(437.2126, 23368.35)(438.2162, 4679.92)(439.2195, 1154.99)(218.1031, 131641.53)(219.1066, 13852.26)(220.1082, 1936.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"para-Phenylenediamine","Annotations":"para-Phenylenediamine [ C6 H8 N2, overall=65.55, db=65.55, CAS ID=106-50-3, KEGG ID=C19499, METLIN ID=73191 ]","CAS Number":"106-50-3","ChEBI ID":"","Compound Name":"para-Phenylenediamine","Ionization mode":"+","Mass":"108.0672","Retention Time":"3.4272664","Score":"65.55","KEGG ID":"C19499","MS1 Composite Spectrum":"(109.0742, 16719.38)(126.1011, 229388.11)(127.1034, 5673.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"PE-NMe(18:0/18:0)","Annotations":"PE-NMe(18:0/18:0) [ C42 H84 N O8 P, overall=44.97, db=44.97, Lipid ID=LMGP02010344, METLIN ID=40740 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE-NMe(18:0/18:0)","Ionization mode":"+","Mass":"783.5709","Retention Time":"13.4352665","Score":"44.97","KEGG ID":"","MS1 Composite Spectrum":"(784.5775, 4290.36)(785.5815, 2049.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H84 N O8 P","Frequency":"15","HMP ID":"","LMP ID":"LMGP02010344"},{"Metabolite":"Phenyl glucuronide +4.0656","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=97.99, db=97.99, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide +4.0656","Ionization mode":"+","Mass":"270.0747","Retention Time":"4.0656","Score":"97.99","KEGG ID":"","MS1 Composite Spectrum":"(253.0709, 1652.47)(293.0638, 74735.33)(294.0671, 10703.17)(295.0696, 1998.31)(563.1379, 10756.18)(564.1412, 2878.78)(271.0818, 82684.04)(272.0854, 10826.09)(273.0885, 2525.87)(288.1084, 30148.45)(289.1137, 5320.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/12:0) +11.752801","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=57.78, db=57.78, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0) +11.752801","Ionization mode":"+","Mass":"715.4286","Retention Time":"11.752801","Score":"57.78","KEGG ID":"","MS1 Composite Spectrum":"(716.4362, 4969.59)(717.4391, 2791.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"15","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"PI(22:1(11Z)/0:0) +11.772334","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=58.46, db=58.46, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +11.772334","Ionization mode":"+","Mass":"671.4039","Retention Time":"11.772334","Score":"58.46","KEGG ID":"","MS1 Composite Spectrum":"(672.4104, 5036.33)(673.4134, 2393.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"15","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"p-menthane skeleton","Annotations":"p-menthane skeleton [ C10 H20, overall=86.62, db=86.62, METLIN ID=53308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-menthane skeleton","Ionization mode":"+","Mass":"157.1834","Retention Time":"7.168333","Score":"86.62","KEGG ID":"","MS1 Composite Spectrum":"(158.1908, 32600.23)(159.1939, 3652.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Promacyl","Annotations":"Promacyl [ C16 H23 N O3, overall=79.92, db=79.92, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ]","CAS Number":"34264-24-9","ChEBI ID":"","Compound Name":"Promacyl","Ionization mode":"-","Mass":"277.1671","Retention Time":"12.077532","Score":"79.92","KEGG ID":"C18955","MS1 Composite Spectrum":"(276.1598, 7130.23)(277.1656, 1278.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"RO 40-5966 (Methylmibefradil Metabolite)","Annotations":"RO 40-5966 (Methylmibefradil Metabolite) [ C26 H34 F N3 O, overall=74.58, db=74.58, CAS ID=116666-60-5, METLIN ID=1280 ]","CAS Number":"116666-60-5","ChEBI ID":"","Compound Name":"RO 40-5966 (Methylmibefradil Metabolite)","Ionization mode":"+","Mass":"445.252","Retention Time":"4.973533","Score":"74.58","KEGG ID":"","MS1 Composite Spectrum":"(446.259, 20051.27)(447.2629, 4677.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 F N3 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Silafluofen -11.528934","Annotations":"Silafluofen [ C25 H29 F O2 Si, overall=71.68, db=71.68, CAS ID=105024-66-6, KEGG ID=C18412, METLIN ID=72220 ]","CAS Number":"105024-66-6","ChEBI ID":"","Compound Name":"Silafluofen -11.528934","Ionization mode":"-","Mass":"408.1934","Retention Time":"11.528934","Score":"71.68","KEGG ID":"C18412","MS1 Composite Spectrum":"(407.1857, 5444.74)(408.1897, 1204.06)(409.1821, 746.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 F O2 Si","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Sophoracoumestan B","Annotations":"Sophoracoumestan B [ C17 H10 O7, overall=60.86, db=60.86, Lipid ID=LMPK12090037, METLIN ID=48351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sophoracoumestan B","Ionization mode":"+","Mass":"326.0446","Retention Time":"0.8744667","Score":"60.86","KEGG ID":"","MS1 Composite Spectrum":"(327.0518, 91076.81)(328.0557, 8939.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 O7","Frequency":"15","HMP ID":"","LMP ID":"LMPK12090037"},{"Metabolite":"Stovaine","Annotations":"Stovaine [ C14 H21 N O2, overall=79.16, db=79.16, CAS ID=644-26-8, KEGG ID=C14169, METLIN ID=69848 ]","CAS Number":"644-26-8","ChEBI ID":"","Compound Name":"Stovaine","Ionization mode":"-","Mass":"235.1572","Retention Time":"11.747466","Score":"79.16","KEGG ID":"C14169","MS1 Composite Spectrum":"(234.15, 6222.46)(235.1524, 1313.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Symphytine","Annotations":"Symphytine [ C20 H31 N O6, overall=75.39, db=75.39, CAS ID=22571-95-5, KEGG ID=C10409, METLIN ID=68313 ]","CAS Number":"22571-95-5","ChEBI ID":"","Compound Name":"Symphytine","Ionization mode":"+","Mass":"381.2128","Retention Time":"5.8336663","Score":"75.39","KEGG ID":"C10409","MS1 Composite Spectrum":"(382.2203, 4004.3)(399.2476, 397433.38)(400.2501, 48360.73)(401.2519, 2203.37)(780.4583, 23169.41)(781.4611, 8494.03)(782.4657, 2489.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N O6","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradecylamine","Annotations":"Tetradecylamine [ C14 H31 N, overall=84.88, db=84.88, CAS ID=2016-42-4, METLIN ID=3313 ]","CAS Number":"2016-42-4","ChEBI ID":"","Compound Name":"Tetradecylamine","Ionization mode":"+","Mass":"213.2463","Retention Time":"10.146266","Score":"84.88","KEGG ID":"","MS1 Composite Spectrum":"(214.2536, 50466.25)(215.2572, 8295.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Thyrotropin releasing hormone -10.077534","Annotations":"Thyrotropin releasing hormone [ C16 H22 N6 O4, overall=82.08, db=82.08, CAS ID=24305-27-9, KEGG ID=C03958, METLIN ID=44807, HMP ID=HMDB05763 ]","CAS Number":"24305-27-9","ChEBI ID":"","Compound Name":"Thyrotropin releasing hormone -10.077534","Ionization mode":"-","Mass":"362.1696","Retention Time":"10.077534","Score":"82.08","KEGG ID":"C03958","MS1 Composite Spectrum":"(361.1625, 4201.71)(362.1655, 973.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N6 O4","Frequency":"15","HMP ID":"HMDB05763","LMP ID":""},{"Metabolite":"Trinexapac-ethyl","Annotations":"Trinexapac-ethyl [ C13 H16 O5, overall=55.76, db=55.76, CAS ID=95266-40-3, KEGG ID=C18541, METLIN ID=72347 ]","CAS Number":"95266-40-3","ChEBI ID":"","Compound Name":"Trinexapac-ethyl","Ionization mode":"-","Mass":"252.0993","Retention Time":"8.671267","Score":"55.76","KEGG ID":"C18541","MS1 Composite Spectrum":"(251.0921, 11789.55)(252.0984, 3487.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys +1.094","Annotations":"Val Lys [ C11 H23 N3 O3, overall=98.10, db=98.10, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys +1.094","Ionization mode":"+","Mass":"245.175","Retention Time":"1.094","Score":"98.1","KEGG ID":"","MS1 Composite Spectrum":"(268.1626, 3038.85)(246.1818, 1047095.25)(247.1851, 138694.16)(248.1869, 13623.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"(6S)-dehydrovomifoliol -8.570214","Annotations":"(6S)-dehydrovomifoliol [ C13 H18 O3, overall=84.18, db=84.18, KEGG ID=C02533, METLIN ID=53371 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(6S)-dehydrovomifoliol -8.570214","Ionization mode":"-","Mass":"222.1251","Retention Time":"8.570214","Score":"84.18","KEGG ID":"C02533","MS1 Composite Spectrum":"(221.1178, 7184.32)(222.1209, 1179.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene","Annotations":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=36.76, db=36.76, KEGG ID=C12263, METLIN ID=69405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene","Ionization mode":"+","Mass":"220.1107","Retention Time":"9.471572","Score":"36.76","KEGG ID":"C12263","MS1 Composite Spectrum":"(203.1083, 5773.54)(221.1177, 5649.91)(238.1447, 2630.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"10-keto stearic acid","Annotations":"10-keto stearic acid [ C18 H34 O3, overall=84.58, db=84.58, Lipid ID=LMFA01060066, METLIN ID=35760 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-keto stearic acid","Ionization mode":"+","Mass":"298.2512","Retention Time":"12.199072","Score":"84.58","KEGG ID":"","MS1 Composite Spectrum":"(281.2482, 6231.37)(282.2514, 2433.2)(321.2401, 15111.69)(322.2445, 2991.65)(299.2585, 7745.75)(300.2602, 2870.29)(316.2828, 1500.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"14","HMP ID":"","LMP ID":"LMFA01060066"},{"Metabolite":"12,13-dihydroxy-11-methoxy-9-octadecenoic acid","Annotations":"12,13-dihydroxy-11-methoxy-9-octadecenoic acid [ C19 H36 O5, overall=74.17, db=74.17, Lipid ID=LMFA01080006, METLIN ID=74817 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12,13-dihydroxy-11-methoxy-9-octadecenoic acid","Ionization mode":"+","Mass":"344.2562","Retention Time":"11.432142","Score":"74.17","KEGG ID":"","MS1 Composite Spectrum":"(367.2447, 5933.58)(368.2493, 1645.97)(362.2899, 2920.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O5","Frequency":"14","HMP ID":"","LMP ID":"LMFA01080006"},{"Metabolite":"15-hydroxy stearic acid","Annotations":"15-hydroxy stearic acid [ C18 H36 O3, overall=82.93, db=82.93, Lipid ID=LMFA01050067, METLIN ID=35445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-hydroxy stearic acid","Ionization mode":"-","Mass":"300.2656","Retention Time":"12.017428","Score":"82.93","KEGG ID":"","MS1 Composite Spectrum":"(299.2582, 4861.37)(300.262, 977.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"14","HMP ID":"","LMP ID":"LMFA01050067"},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=99.03, db=99.03, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid","Ionization mode":"+","Mass":"314.2457","Retention Time":"10.3962145","Score":"99.03","KEGG ID":"","MS1 Composite Spectrum":"(337.2351, 57675.85)(338.2378, 12103.32)(339.2459, 2069.57)(332.28, 178786.11)(333.2832, 37833.98)(334.2869, 5389.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"14","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +10.478","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=98.59, db=98.59, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +10.478","Ionization mode":"+","Mass":"314.2459","Retention Time":"10.478","Score":"98.59","KEGG ID":"","MS1 Composite Spectrum":"(337.2351, 76118.85)(338.2382, 15687.34)(339.2459, 1452.45)(332.2802, 237342.0)(333.2832, 48247.51)(334.286, 7121.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"14","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"19-hydroxy-Resolvin E1 +11.994784","Annotations":"19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=43.72, db=43.72, Lipid ID=LMFA03070045, METLIN ID=75045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-Resolvin E1 +11.994784","Ionization mode":"+","Mass":"366.2042","Retention Time":"11.994784","Score":"43.72","KEGG ID":"","MS1 Composite Spectrum":"(389.1928, 3655.0)(367.2127, 4696.15)(384.2372, 2429.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O6","Frequency":"14","HMP ID":"","LMP ID":"LMFA03070045"},{"Metabolite":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate","Annotations":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate [ C23 H24 O5, overall=59.57, db=59.57, KEGG ID=C15050, METLIN ID=70544 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate","Ionization mode":"-","Mass":"380.1618","Retention Time":"10.368071","Score":"59.57","KEGG ID":"C15050","MS1 Composite Spectrum":"(379.1546, 5383.98)(380.159, 660.12)(381.1495, 554.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O5","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"233.8322@0.90128565","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"233.8322@0.90128565","Ionization mode":"+","Mass":"233.8322","Retention Time":"0.90128565","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(256.8211, 203639.42)(490.6514, 57526.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid +1.2750714","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=98.06, db=98.06, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ]","CAS Number":"74235-24-8","ChEBI ID":"","Compound Name":"2'-Deoxymugineic acid +1.2750714","Ionization mode":"+","Mass":"304.1273","Retention Time":"1.2750714","Score":"98.06","KEGG ID":"C15485","MS1 Composite Spectrum":"(287.1249, 2350.06)(305.135, 296204.1)(306.1381, 42357.09)(307.142, 7545.64)(308.1441, 910.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-octadecanoic acid","Annotations":"2-oxo-octadecanoic acid [ C18 H34 O3, overall=77.82, db=77.82, KEGG ID=C00869, METLIN ID=35809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-octadecanoic acid","Ionization mode":"-","Mass":"298.2495","Retention Time":"11.673072","Score":"77.82","KEGG ID":"C00869","MS1 Composite Spectrum":"(297.2426, 6100.7)(298.2471, 1494.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"2-Phenylbutyrolactone +8.422928","Annotations":"2-Phenylbutyrolactone [ C10 H10 O2, overall=85.34, db=85.34, CAS ID=6836-98-2, METLIN ID=1824 ]","CAS Number":"6836-98-2","ChEBI ID":"","Compound Name":"2-Phenylbutyrolactone +8.422928","Ionization mode":"+","Mass":"162.0686","Retention Time":"8.422928","Score":"85.34","KEGG ID":"","MS1 Composite Spectrum":"(163.076, 22598.73)(164.0795, 2419.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3-(6'-Methylthio)hexylmalic acid","Annotations":"3-(6'-Methylthio)hexylmalic acid [ C11 H20 O5 S, overall=81.49, db=81.49, CAS ID=, KEGG ID=C17227, METLIN ID=64506 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(6'-Methylthio)hexylmalic acid","Ionization mode":"+","Mass":"264.1051","Retention Time":"1.1977142","Score":"81.49","KEGG ID":"C17227","MS1 Composite Spectrum":"(265.1125, 168117.55)(266.1158, 26193.26)(267.1129, 9125.04)(268.1176, 1238.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O5 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.8762865","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=93.42, db=93.42, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.8762865","Ionization mode":"-","Mass":"390.2756","Retention Time":"9.8762865","Score":"93.42","KEGG ID":"C11637","MS1 Composite Spectrum":"(779.546, 7873.93)(780.5484, 4212.55)(781.5512, 1424.31)(389.2683, 43193.46)(390.2712, 11384.47)(391.2749, 2251.53)(435.2735, 22293.0)(436.2768, 6140.49)(437.2802, 1069.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +10.012644","Annotations":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=99.57, db=99.57, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +10.012644","Ionization mode":"+","Mass":"388.2612","Retention Time":"10.012644","Score":"99.57","KEGG ID":"","MS1 Composite Spectrum":"(371.2585, 22432.47)(372.2613, 6120.5)(411.251, 226947.44)(412.2543, 60517.96)(413.2575, 9752.31)(414.2645, 979.16)(799.5134, 717694.6)(800.5177, 382281.06)(801.5196, 114653.84)(802.522, 24620.55)(803.5249, 3836.65)(389.2693, 297525.03)(390.2723, 77507.9)(391.2762, 12702.05)(392.2801, 1424.86)(406.2954, 734604.1)(407.2986, 207790.58)(408.3014, 34335.43)(409.3024, 3404.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.894357","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=99.03, db=99.03, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.894357","Ionization mode":"+","Mass":"372.2665","Retention Time":"9.894357","Score":"99.03","KEGG ID":"","MS1 Composite Spectrum":"(355.2635, 95713.27)(356.2668, 27159.36)(357.2702, 4026.74)(373.2742, 165183.34)(374.2775, 41702.61)(375.2804, 7125.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +1.3972857","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=87.51, db=87.51, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal +1.3972857","Ionization mode":"+","Mass":"115.0633","Retention Time":"1.3972857","Score":"87.51","KEGG ID":"C18170","MS1 Composite Spectrum":"(253.1181, 3699.48)(116.0708, 304559.78)(117.0739, 20058.74)(231.1349, 45763.43)(232.1315, 6716.07)(233.1428, 3177.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone","Annotations":"3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone [ C5 H3 Cl3 O3, overall=61.92, db=61.92, CAS ID=77439-76-0, KEGG ID=C19205, METLIN ID=72929 ]","CAS Number":"77439-76-0","ChEBI ID":"","Compound Name":"3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone","Ionization mode":"+","Mass":"193.9347","Retention Time":"0.88499993","Score":"61.92","KEGG ID":"C19205","MS1 Composite Spectrum":"(216.9236, 447367.78)(217.9266, 10758.42)(218.9206, 140571.72)(219.9239, 3215.52)(410.8556, 41159.18)(411.8588, 2228.64)(412.8538, 26782.92)(413.8633, 1224.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H3 Cl3 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid +7.8010716","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=78.91, db=78.91, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +7.8010716","Ionization mode":"+","Mass":"246.1476","Retention Time":"7.8010716","Score":"78.91","KEGG ID":"","MS1 Composite Spectrum":"(229.1443, 4327.01)(269.1367, 15776.93)(270.1405, 2784.15)(247.1545, 15070.11)(248.1581, 2892.79)(249.1503, 650.09)(264.1814, 8585.71)(265.1817, 1526.32)(266.1809, 4092.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"14","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-methyl-tetradecanedioic acid","Annotations":"3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=45.67, db=45.67, Lipid ID=LMFA01170019, METLIN ID=74909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-tetradecanedioic acid","Ionization mode":"+","Mass":"272.1996","Retention Time":"12.228642","Score":"45.67","KEGG ID":"","MS1 Composite Spectrum":"(295.1887, 3922.65)(273.2073, 3518.87)(274.2106, 1836.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O4","Frequency":"14","HMP ID":"","LMP ID":"LMFA01170019"},{"Metabolite":"4E,9Z-Tetradecadienal +10.207429","Annotations":"4E,9Z-Tetradecadienal [ C14 H24 O, overall=81.97, db=81.97, Lipid ID=LMFA06000174, METLIN ID=46464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4E,9Z-Tetradecadienal +10.207429","Ionization mode":"+","Mass":"208.1834","Retention Time":"10.207429","Score":"81.97","KEGG ID":"","MS1 Composite Spectrum":"(191.1799, 24112.23)(192.1833, 3540.46)(209.1907, 36409.15)(210.1936, 6847.32)(226.2165, 1708.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O","Frequency":"14","HMP ID":"","LMP ID":"LMFA06000174"},{"Metabolite":"4-keto palmitic acid +11.509143","Annotations":"4-keto palmitic acid [ C16 H30 O3, overall=60.39, db=60.39, Lipid ID=LMFA01060052, METLIN ID=35746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-keto palmitic acid +11.509143","Ionization mode":"+","Mass":"270.2204","Retention Time":"11.509143","Score":"60.39","KEGG ID":"","MS1 Composite Spectrum":"(253.2164, 3641.8)(254.2188, 1290.38)(293.2089, 14576.79)(294.2113, 5276.46)(271.227, 9282.46)(272.229, 2310.03)(288.2535, 2532.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"14","HMP ID":"","LMP ID":"LMFA01060052"},{"Metabolite":"4-Methyl-5-nitrocatechol","Annotations":"4-Methyl-5-nitrocatechol [ C7 H7 N O4, overall=55.83, db=55.83, CAS ID=68906-21-8, KEGG ID=C18315, METLIN ID=72150 ]","CAS Number":"68906-21-8","ChEBI ID":"","Compound Name":"4-Methyl-5-nitrocatechol","Ionization mode":"-","Mass":"169.0348","Retention Time":"0.93514293","Score":"55.83","KEGG ID":"C18315","MS1 Composite Spectrum":"(337.0629, 2643.45)(168.0277, 19796.92)(169.0288, 958.64)(214.0335, 8181.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methyl-5-nitrocatechol +0.94100004","Annotations":"4-Methyl-5-nitrocatechol [ C7 H7 N O4, overall=64.00, db=64.00, CAS ID=68906-21-8, KEGG ID=C18315, METLIN ID=72150 ]","CAS Number":"68906-21-8","ChEBI ID":"","Compound Name":"4-Methyl-5-nitrocatechol +0.94100004","Ionization mode":"+","Mass":"169.0355","Retention Time":"0.94100004","Score":"64","KEGG ID":"C18315","MS1 Composite Spectrum":"(152.032, 8278.49)(192.0244, 22666.25)(193.027, 1707.09)(170.0424, 77997.48)(171.0461, 5116.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"4Z-tetradecenoic acid","Annotations":"4Z-tetradecenoic acid [ C14 H26 O2, overall=72.62, db=72.62, METLIN ID=34912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4Z-tetradecenoic acid","Ionization mode":"+","Mass":"226.194","Retention Time":"10.14007","Score":"72.62","KEGG ID":"","MS1 Composite Spectrum":"(249.1834, 13616.27)(250.1861, 3122.85)(227.2014, 2036.85)(244.2276, 13172.33)(245.2306, 2420.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"5-Fluoromuconolactone","Annotations":"5-Fluoromuconolactone [ C6 H5 F O4, overall=86.53, db=86.53, KEGG ID=C16477, METLIN ID=71218 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Fluoromuconolactone","Ionization mode":"-","Mass":"160.0158","Retention Time":"0.9615714","Score":"86.53","KEGG ID":"C16477","MS1 Composite Spectrum":"(319.0247, 3379.2)(320.0268, 793.71)(321.0216, 637.78)(159.0055, 63905.73)(160.0133, 1970.55)(219.0281, 15957.38)(220.0298, 6808.31)(221.0262, 7250.82)(205.0142, 146844.16)(206.0188, 5904.83)(207.0181, 3905.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 F O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"5-trans U-44069 +12.827286","Annotations":"5-trans U-44069 [ C21 H34 O4, overall=53.51, db=53.51, METLIN ID=45679 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-trans U-44069 +12.827286","Ionization mode":"+","Mass":"350.243","Retention Time":"12.827286","Score":"53.51","KEGG ID":"","MS1 Composite Spectrum":"(373.2351, 2132.56)(351.2501, 6402.51)(352.2523, 1633.87)(353.2454, 552.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"675.5181@0.8919285","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"675.5181@0.8919285","Ionization mode":"-","Mass":"675.5181","Retention Time":"0.8919285","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1350.0183, 1274.04)(674.5112, 8143.37)(675.5111, 2648.84)(676.5079, 16208.09)(677.5065, 6794.43)(678.5051, 18282.9)(679.505, 5308.77)(680.5023, 12557.82)(681.5039, 2344.87)(682.5012, 5906.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"6-Hydroxyluteolin 6-glucoside-3'-rhamnoside","Annotations":"6-Hydroxyluteolin 6-glucoside-3'-rhamnoside [ C27 H30 O16, overall=51.24, db=51.24, Lipid ID=LMPK12111188, METLIN ID=49613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Hydroxyluteolin 6-glucoside-3'-rhamnoside","Ionization mode":"+","Mass":"610.1493","Retention Time":"10.430715","Score":"51.24","KEGG ID":"","MS1 Composite Spectrum":"(633.1396, 4703.95)(634.1415, 1585.93)(628.1825, 8845.56)(629.187, 2612.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O16","Frequency":"14","HMP ID":"","LMP ID":"LMPK12111188"},{"Metabolite":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate +4.202357","Annotations":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=46.98, db=46.98, KEGG ID=C04584, METLIN ID=66215 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate +4.202357","Ionization mode":"+","Mass":"151.0273","Retention Time":"4.202357","Score":"46.98","KEGG ID":"C04584","MS1 Composite Spectrum":"(152.0344, 9915.53)(169.0611, 11646.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 N O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ile Arg","Annotations":"Ala Ile Arg [ C15 H30 N6 O4, overall=37.10, db=37.10, METLIN ID=16889 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ile Arg","Ionization mode":"+","Mass":"375.256","Retention Time":"12.842285","Score":"37.1","KEGG ID":"","MS1 Composite Spectrum":"(376.2634, 5202.51)(377.266, 2218.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H30 N6 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Alteichin","Annotations":"Alteichin [ C20 H14 O6, overall=64.55, db=64.55, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ]","CAS Number":"88899-62-1","ChEBI ID":"","Compound Name":"Alteichin","Ionization mode":"-","Mass":"350.0776","Retention Time":"1.6125001","Score":"64.55","KEGG ID":"C10295","MS1 Composite Spectrum":"(349.0699, 28232.36)(350.0723, 4115.63)(351.08, 3159.13)(352.0768, 511.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O6","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Anhalonidine","Annotations":"Anhalonidine [ C12 H17 N O3, overall=94.54, db=94.54, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine","Ionization mode":"+","Mass":"245.1022","Retention Time":"1.1636428","Score":"94.54","KEGG ID":"C16704","MS1 Composite Spectrum":"(246.1094, 234107.45)(247.1133, 25977.41)(248.1148, 7182.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"b-D-Galactopyranose","Annotations":"b-D-Galactopyranose [ C6 H12 O6, overall=96.31, db=96.31, CAS ID=7296-64-2, KEGG ID=C17207, METLIN ID=3754 ]","CAS Number":"7296-64-2","ChEBI ID":"","Compound Name":"b-D-Galactopyranose","Ionization mode":"+","Mass":"197.0899","Retention Time":"0.954","Score":"96.31","KEGG ID":"C17207","MS1 Composite Spectrum":"(180.0868, 69806.98)(181.0899, 5025.64)(198.0978, 391665.22)(199.1019, 31599.76)(200.1021, 8128.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.5495715","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=83.75, db=83.75, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.5495715","Ionization mode":"+","Mass":"608.3209","Retention Time":"7.5495715","Score":"83.75","KEGG ID":"","MS1 Composite Spectrum":"(631.3093, 2979.08)(632.3119, 1447.04)(609.3281, 23834.64)(610.3316, 9879.3)(611.346, 3241.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Bullatacinone","Annotations":"Bullatacinone [ C37 H66 O7, overall=57.98, db=57.98, CAS ID=123012-00-0, KEGG ID=C08470, METLIN ID=67001 ]","CAS Number":"123012-00-0","ChEBI ID":"","Compound Name":"Bullatacinone","Ionization mode":"+","Mass":"644.4598","Retention Time":"13.599572","Score":"57.98","KEGG ID":"C08470","MS1 Composite Spectrum":"(645.4667, 5551.13)(646.4706, 1832.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H66 O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H16 N4","Annotations":"[ C10 H16 N4, overall=23.73, db=0.00, mfg=47.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H16 N4","Ionization mode":"+","Mass":"192.1364","Retention Time":"4.917357","Score":"23.73","KEGG ID":"","MS1 Composite Spectrum":"(215.1269, 2183.36)(193.1438, 12050.09)(210.1696, 4265.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 O13 S","Annotations":"[ C10 H2 O13 S, overall=33.99, db=0.00, mfg=67.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 O13 S","Ionization mode":"+","Mass":"361.9191","Retention Time":"0.8787142","Score":"33.99","KEGG ID":"","MS1 Composite Spectrum":"(384.9094, 2034.86)(362.9265, 66495.66)(363.9299, 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808.9)(177.0198, 984.96)(113.0022, 1884.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 O3 +11.937571","Annotations":"[ C8 H4 O3, overall=41.91, db=0.00, mfg=83.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 O3 +11.937571","Ionization mode":"+","Mass":"148.0166","Retention Time":"11.937571","Score":"41.91","KEGG ID":"","MS1 Composite Spectrum":"(149.0239, 45273.91)(150.0282, 3515.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H20 O4","Annotations":"[ C9 H20 O4, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H20 O4","Ionization mode":"+","Mass":"192.1367","Retention Time":"5.009429","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(215.1286, 3157.55)(193.1434, 16968.56)(210.1702, 4949.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H29 N8 O7","Annotations":"[ C9 H29 N8 O7, overall=46.94, db=0.00, mfg=93.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H29 N8 O7","Ionization mode":"+","Mass":"361.2157","Retention Time":"5.9140005","Score":"46.94","KEGG ID":"","MS1 Composite Spectrum":"(362.2233, 2684.69)(379.2495, 168671.72)(380.2526, 17362.56)(381.2432, 2516.66)(740.4636, 24603.45)(741.4673, 8428.19)(742.4696, 2829.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H29 N8 O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Callytriol C -11.158357","Annotations":"Callytriol C [ C23 H24 O3, overall=72.13, db=72.13, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ]","CAS Number":"185548-40-7","ChEBI ID":"","Compound Name":"Callytriol C -11.158357","Ionization mode":"-","Mass":"394.1776","Retention Time":"11.158357","Score":"72.13","KEGG ID":"C17005","MS1 Composite Spectrum":"(393.171, 4205.05)(394.1738, 1466.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"cis-5-Tetradecenoylcarnitine","Annotations":"cis-5-Tetradecenoylcarnitine [ C21 H40 N O4, overall=92.42, db=92.42, CAS ID=835598-21-5, METLIN ID=6437, HMP ID=HMDB02014 ]","CAS Number":"835598-21-5","ChEBI ID":"","Compound Name":"cis-5-Tetradecenoylcarnitine","Ionization mode":"+","Mass":"352.2615","Retention Time":"12.298429","Score":"92.42","KEGG ID":"","MS1 Composite Spectrum":"(375.251, 3631.24)(376.2554, 1587.32)(370.2951, 24053.31)(371.298, 6824.63)(372.3056, 1422.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 N O4","Frequency":"14","HMP ID":"HMDB02014","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin -6.933286","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=83.02, db=83.02, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin -6.933286","Ionization mode":"-","Mass":"592.3246","Retention Time":"6.933286","Score":"83.02","KEGG ID":"C05148","MS1 Composite Spectrum":"(1183.6445, 2914.38)(1184.6477, 2497.16)(1185.6562, 2374.16)(1186.6628, 1299.74)(1187.6705, 1020.51)(591.3172, 327454.47)(592.3204, 115101.09)(593.3301, 48614.22)(594.3346, 13013.03)(595.3382, 2767.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"desmethylnortriptyline glucuronide -11.651071","Annotations":"desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=77.73, db=77.73, CAS ID=, METLIN ID=1613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"desmethylnortriptyline glucuronide -11.651071","Ionization mode":"-","Mass":"425.1835","Retention Time":"11.651071","Score":"77.73","KEGG ID":"","MS1 Composite Spectrum":"(424.1762, 3826.76)(425.1777, 1033.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 N O6","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.735144","Annotations":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C47 H80 O5, overall=88.70, db=88.70, Lipid ID=LMGL02010293, CAS ID=, METLIN ID=4668 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.735144","Ionization mode":"+","Mass":"724.6046","Retention Time":"13.735144","Score":"88.7","KEGG ID":"","MS1 Composite Spectrum":"(707.6002, 4779.45)(708.6018, 1948.82)(747.5922, 177984.28)(748.595, 76767.06)(749.5972, 19981.3)(750.6002, 3638.11)(725.6085, 6444.76)(726.6125, 2660.4)(742.6388, 160170.34)(743.642, 67726.58)(744.6439, 16888.03)(745.6464, 2805.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 O5","Frequency":"14","HMP ID":"","LMP ID":"LMGL02010293"},{"Metabolite":"Di-n-propylphthalate","Annotations":"Di-n-propylphthalate [ C14 H18 O4, overall=63.36, db=63.36, CAS ID=131-16-8, KEGG ID=C14469, METLIN ID=70086 ]","CAS Number":"131-16-8","ChEBI ID":"","Compound Name":"Di-n-propylphthalate","Ionization mode":"+","Mass":"250.1215","Retention Time":"10.993215","Score":"63.36","KEGG ID":"C14469","MS1 Composite Spectrum":"(273.1112, 3172.37)(251.1286, 6804.84)(252.1329, 1814.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol","Annotations":"Doisynoestrol [ C19 H22 O3, overall=66.53, db=66.53, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol","Ionization mode":"-","Mass":"298.1598","Retention Time":"9.812428","Score":"66.53","KEGG ID":"C15453","MS1 Composite Spectrum":"(297.1524, 14998.96)(298.1555, 3031.68)(299.153, 1318.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol -9.861929","Annotations":"Doisynoestrol [ C19 H22 O3, overall=73.23, db=73.23, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol -9.861929","Ionization mode":"-","Mass":"298.1597","Retention Time":"9.861929","Score":"73.23","KEGG ID":"C15453","MS1 Composite Spectrum":"(297.1522, 14709.84)(298.1553, 2731.58)(299.1511, 910.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.339429","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=72.01, db=72.01, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.339429","Ionization mode":"+","Mass":"414.2049","Retention Time":"10.339429","Score":"72.01","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1941, 8275.74)(438.1967, 2839.98)(415.2111, 5406.86)(416.2145, 2935.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Estradiol disulfate","Annotations":"Estradiol disulfate [ C18 H24 O8 S2, overall=66.73, db=66.73, CAS ID=3233-70-3, METLIN ID=3561 ]","CAS Number":"3233-70-3","ChEBI ID":"","Compound Name":"Estradiol disulfate","Ionization mode":"-","Mass":"432.0927","Retention Time":"3.4147856","Score":"66.73","KEGG ID":"","MS1 Composite Spectrum":"(431.0855, 13737.91)(432.0874, 1723.48)(433.0829, 4777.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O8 S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine","Annotations":"Fagomine [ C6 H13 N O3, overall=86.57, db=86.57, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine","Ionization mode":"+","Mass":"147.0898","Retention Time":"1.0799285","Score":"86.57","KEGG ID":"C10144","MS1 Composite Spectrum":"(317.1702, 4264.53)(148.0972, 26110.89)(149.0999, 2053.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine","Annotations":"Fluvoxamine [ C15 H21 F3 N2 O2, overall=76.98, db=76.98, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ]","CAS Number":"54739-18-3","ChEBI ID":"","Compound Name":"Fluvoxamine","Ionization mode":"+","Mass":"318.1585","Retention Time":"6.4587145","Score":"76.98","KEGG ID":"C07571","MS1 Composite Spectrum":"(341.1485, 5501.33)(342.1514, 1532.7)(343.1345, 1997.17)(659.307, 4398.38)(319.1656, 174829.19)(320.1688, 35708.57)(321.1707, 6436.02)(637.3226, 4072.22)(638.3277, 1859.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 F3 N2 O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=84.90, db=84.90, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine","Ionization mode":"+","Mass":"188.1167","Retention Time":"1.3293571","Score":"84.9","KEGG ID":"C02155","MS1 Composite Spectrum":"(189.1239, 80710.38)(190.1267, 9385.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"14","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Graphinone","Annotations":"Graphinone [ C16 H24 O5, overall=97.04, db=97.04, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone","Ionization mode":"+","Mass":"318.1442","Retention Time":"4.3380713","Score":"97.04","KEGG ID":"C09674","MS1 Composite Spectrum":"(319.1517, 157585.0)(320.1546, 27612.64)(321.1565, 8266.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=83.93, db=83.93, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine","Ionization mode":"+","Mass":"173.1058","Retention Time":"1.3787858","Score":"83.93","KEGG ID":"","MS1 Composite Spectrum":"(196.0986, 3340.89)(369.2028, 3551.77)(174.113, 51391.26)(175.1157, 6025.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"14","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Ile Lys Met -10.589643","Annotations":"Ile Lys Met [ C17 H34 N4 O4 S, overall=64.66, db=64.66, METLIN ID=20653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Lys Met -10.589643","Ionization mode":"-","Mass":"450.2497","Retention Time":"10.589643","Score":"64.66","KEGG ID":"","MS1 Composite Spectrum":"(449.2424, 26449.14)(450.2458, 7375.6)(451.2407, 9411.97)(452.2498, 2815.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N4 O4 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Ivermectin B1a +11.733","Annotations":"Ivermectin B1a [ C48 H74 O14, overall=93.21, db=93.21, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ]","CAS Number":"71827-03-7","ChEBI ID":"","Compound Name":"Ivermectin B1a +11.733","Ionization mode":"+","Mass":"891.5341","Retention Time":"11.733","Score":"93.21","KEGG ID":"C07970","MS1 Composite Spectrum":"(892.5413, 11374.17)(893.5455, 6764.93)(894.5465, 2260.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H74 O14","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-glycine","Annotations":"L-prolyl-L-glycine [ C7 H12 N2 O3, overall=96.18, db=96.18, METLIN ID=62025, HMP ID=HMDB11178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-glycine","Ionization mode":"+","Mass":"172.0854","Retention Time":"1.0258572","Score":"96.18","KEGG ID":"","MS1 Composite Spectrum":"(195.0781, 7176.27)(196.076, 2437.32)(173.0926, 977714.94)(174.096, 89556.95)(175.1061, 10781.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O3","Frequency":"14","HMP ID":"HMDB11178","LMP ID":""},{"Metabolite":"methyl 9,10-epoxy-12,15-octadecadienoate","Annotations":"methyl 9,10-epoxy-12,15-octadecadienoate [ C19 H32 O3, overall=56.40, db=56.40, Lipid ID=LMFA01070012, METLIN ID=74809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 9,10-epoxy-12,15-octadecadienoate","Ionization mode":"+","Mass":"308.2355","Retention Time":"12.304428","Score":"56.4","KEGG ID":"","MS1 Composite Spectrum":"(331.2255, 3550.59)(332.2276, 1626.91)(326.2691, 3462.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 O3","Frequency":"14","HMP ID":"","LMP ID":"LMFA01070012"},{"Metabolite":"MG(16:1(9Z)/0:0/0:0) +12.767072","Annotations":"MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=41.97, db=41.97, METLIN ID=62347, HMP ID=HMDB11565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:1(9Z)/0:0/0:0) +12.767072","Ionization mode":"+","Mass":"328.2601","Retention Time":"12.767072","Score":"41.97","KEGG ID":"","MS1 Composite Spectrum":"(351.2488, 3338.77)(352.2505, 1628.53)(346.293, 3222.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O4","Frequency":"14","HMP ID":"HMDB11565","LMP ID":""},{"Metabolite":"MRE-269 +6.8467145","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=99.58, db=99.58, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 +6.8467145","Ionization mode":"+","Mass":"419.2208","Retention Time":"6.8467145","Score":"99.58","KEGG ID":"","MS1 Composite Spectrum":"(420.2281, 90293.81)(421.231, 26720.24)(422.2345, 4509.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Myxalamid B","Annotations":"Myxalamid B [ C25 H39 N O3, overall=75.52, db=75.52, CAS ID=86934-10-3, KEGG ID=C12159, METLIN ID=69330 ]","CAS Number":"86934-10-3","ChEBI ID":"","Compound Name":"Myxalamid B","Ionization mode":"+","Mass":"423.2745","Retention Time":"13.197714","Score":"75.52","KEGG ID":"C12159","MS1 Composite Spectrum":"(424.2818, 11282.56)(425.2865, 3628.84)(426.2829, 1591.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H39 N O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Succinyl-L-ornithine","Annotations":"N2-Succinyl-L-ornithine [ C9 H16 N2 O5, overall=97.37, db=97.37, CAS ID=899816-95-6, KEGG ID=C03415, METLIN ID=6075, HMP ID=HMDB01199 ]","CAS Number":"899816-95-6","ChEBI ID":"","Compound Name":"N2-Succinyl-L-ornithine","Ionization mode":"+","Mass":"232.1067","Retention Time":"1.0142143","Score":"97.37","KEGG ID":"C03415","MS1 Composite Spectrum":"(233.114, 153532.33)(234.1169, 16347.34)(235.1177, 2543.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O5","Frequency":"14","HMP ID":"HMDB01199","LMP ID":""},{"Metabolite":"N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone","Annotations":"N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone [ C20 H33 N O4, overall=47.59, db=47.59, METLIN ID=45315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone","Ionization mode":"+","Mass":"351.2386","Retention Time":"12.323285","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(352.2457, 14489.11)(353.2435, 3506.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 N O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Nafoxidine","Annotations":"Nafoxidine [ C29 H31 N O2, overall=45.87, db=45.87, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ]","CAS Number":"1845-11-0","ChEBI ID":"","Compound Name":"Nafoxidine","Ionization mode":"+","Mass":"425.239","Retention Time":"6.0065002","Score":"45.87","KEGG ID":"C14212","MS1 Composite Spectrum":"(426.2436, 1348.26)(443.2734, 219735.12)(444.2763, 28575.94)(445.277, 1988.82)(868.5111, 8497.38)(869.5143, 4119.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H31 N O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl tyrosine +6.865071","Annotations":"N-stearoyl tyrosine [ C27 H45 N O4, overall=99.50, db=99.50, Lipid ID=LMFA08020100, METLIN ID=75482 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl tyrosine +6.865071","Ionization mode":"+","Mass":"447.3348","Retention Time":"6.865071","Score":"99.5","KEGG ID":"","MS1 Composite Spectrum":"(430.3316, 30908.4)(431.3348, 9223.98)(432.3377, 1642.46)(448.3422, 54812.57)(449.345, 16285.75)(450.3477, 2672.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 N O4","Frequency":"14","HMP ID":"","LMP ID":"LMFA08020100"},{"Metabolite":"PA(14:0/12:0)","Annotations":"PA(14:0/12:0) [ C29 H57 O8 P, overall=73.33, db=73.33, Lipid ID=LMGP10010933, METLIN ID=82099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(14:0/12:0)","Ionization mode":"+","Mass":"586.3598","Retention Time":"11.627714","Score":"73.33","KEGG ID":"","MS1 Composite Spectrum":"(587.3675, 10115.74)(588.3693, 3298.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H57 O8 P","Frequency":"14","HMP ID":"","LMP ID":"LMGP10010933"},{"Metabolite":"PC(O-16:0/19:1(9Z))","Annotations":"PC(O-16:0/19:1(9Z)) [ C43 H87 N O7 P, overall=47.14, db=47.14, Lipid ID=LMGP01020186, METLIN ID=76417 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PC(O-16:0/19:1(9Z))","Ionization mode":"+","Mass":"737.6349","Retention Time":"0.9046429","Score":"47.14","KEGG ID":"","MS1 Composite Spectrum":"(760.6221, 17430.78)(755.6696, 8962.23)(756.6929, 4071.19)(757.6658, 9813.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H87 N O7 P","Frequency":"14","HMP ID":"","LMP ID":"LMGP01020186"},{"Metabolite":"Phenyl glucuronide +3.6685002","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=96.29, db=96.29, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide +3.6685002","Ionization mode":"+","Mass":"270.0746","Retention Time":"3.6685002","Score":"96.29","KEGG ID":"","MS1 Composite Spectrum":"(293.0637, 45865.04)(294.068, 5320.13)(295.07, 1695.53)(271.0819, 59560.36)(272.0856, 8242.76)(273.0908, 1837.11)(288.1083, 2627.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"PI(22:1(11Z)/0:0)","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=81.41, db=81.41, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0)","Ionization mode":"+","Mass":"671.4031","Retention Time":"6.2799997","Score":"81.41","KEGG ID":"","MS1 Composite Spectrum":"(672.4104, 387233.47)(673.4147, 163325.12)(674.4188, 23961.28)(675.4185, 1432.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"14","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"Piperidine","Annotations":"Piperidine [ C5 H11 N, overall=98.54, db=98.54, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine","Ionization mode":"+","Mass":"85.0892","Retention Time":"0.85107136","Score":"98.54","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0966, 239715.53)(87.0999, 15197.06)(103.1233, 573501.0)(104.1265, 39616.0)(105.129, 1217.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Populin","Annotations":"Populin [ C20 H22 O8, overall=99.36, db=99.36, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ]","CAS Number":"99-17-2","ChEBI ID":"","Compound Name":"Populin","Ionization mode":"+","Mass":"390.1316","Retention Time":"6.4705","Score":"99.36","KEGG ID":"C10823","MS1 Composite Spectrum":"(373.1283, 5796.75)(413.1207, 27623.56)(414.1245, 6748.89)(391.1389, 3594.82)(408.1653, 77491.93)(409.1687, 18412.22)(410.1712, 3967.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"PS(O-18:0/17:0)","Annotations":"PS(O-18:0/17:0) [ C41 H82 N O9 P, overall=95.30, db=95.30, Lipid ID=LMGP03020024, METLIN ID=78671 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-18:0/17:0)","Ionization mode":"-","Mass":"809.5805","Retention Time":"13.720857","Score":"95.3","KEGG ID":"","MS1 Composite Spectrum":"(808.5727, 26216.61)(809.5757, 12264.05)(810.5785, 3364.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H82 N O9 P","Frequency":"14","HMP ID":"","LMP ID":"LMGP03020024"},{"Metabolite":"Rishitin -8.740714","Annotations":"Rishitin [ C14 H22 O2, overall=78.84, db=78.84, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin -8.740714","Ionization mode":"-","Mass":"222.1616","Retention Time":"8.740714","Score":"78.84","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1543, 7674.77)(222.1571, 1584.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Secnidazole","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=82.56, db=82.56, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole","Ionization mode":"+","Mass":"185.081","Retention Time":"1.3341429","Score":"82.56","KEGG ID":"","MS1 Composite Spectrum":"(208.0698, 5811.56)(186.0885, 105490.02)(187.0938, 9713.54)(188.0941, 2665.6)(203.1135, 19303.69)(371.168, 3706.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Silafluofen","Annotations":"Silafluofen [ C25 H29 F O2 Si, overall=92.63, db=92.63, CAS ID=105024-66-6, KEGG ID=C18412, METLIN ID=72220 ]","CAS Number":"105024-66-6","ChEBI ID":"","Compound Name":"Silafluofen","Ionization mode":"-","Mass":"408.1933","Retention Time":"11.478928","Score":"92.63","KEGG ID":"C18412","MS1 Composite Spectrum":"(407.186, 7441.94)(408.1885, 2311.22)(409.1854, 805.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 F O2 Si","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"trans-3-Aminocyclopentane-1-carboxylic acid +1.3614998","Annotations":"trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=98.98, db=98.98, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ]","CAS Number":"57376-72-4","ChEBI ID":"","Compound Name":"trans-3-Aminocyclopentane-1-carboxylic acid +1.3614998","Ionization mode":"+","Mass":"129.0792","Retention Time":"1.3614998","Score":"98.98","KEGG ID":"C13696","MS1 Composite Spectrum":"(152.0687, 5168.44)(130.0864, 326064.84)(131.0894, 21606.89)(132.1008, 2587.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu +4.1235714","Annotations":"Val Leu [ C11 H22 N2 O3, overall=93.15, db=93.15, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu +4.1235714","Ionization mode":"+","Mass":"230.1637","Retention Time":"4.1235714","Score":"93.15","KEGG ID":"","MS1 Composite Spectrum":"(253.1526, 16575.55)(254.1547, 2769.13)(483.3137, 3647.25)(484.3168, 1509.62)(231.1716, 464510.47)(232.1743, 65990.64)(233.1761, 7024.58)(461.3332, 52860.08)(462.3356, 13149.34)(463.3382, 2464.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Volkenin","Annotations":"Volkenin [ C12 H17 N O7, overall=92.61, db=92.61, CAS ID=66575-40-4, KEGG ID=C08344, METLIN ID=66922 ]","CAS Number":"66575-40-4","ChEBI ID":"","Compound Name":"Volkenin","Ionization mode":"+","Mass":"287.1014","Retention Time":"1.1675713","Score":"92.61","KEGG ID":"C08344","MS1 Composite Spectrum":"(288.1088, 13567.21)(289.1108, 963.05)(305.1351, 45093.43)(306.1386, 8055.3)(307.1413, 2109.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-erythro-(2R,3R)-Dihydroxybutylamide","Annotations":"(-)-erythro-(2R,3R)-Dihydroxybutylamide [ C4 H9 N O3, overall=46.46, db=46.46, KEGG ID=C11108, METLIN ID=68849 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-erythro-(2R,3R)-Dihydroxybutylamide","Ionization mode":"+","Mass":"119.0581","Retention Time":"0.94661534","Score":"46.46","KEGG ID":"C11108","MS1 Composite Spectrum":"(102.055, 16291.22)(142.047, 19074.23)(120.0651, 82478.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"(2R,4R)-2-phenylthiazolidine-4-carboxylic acid","Annotations":"(2R,4R)-2-phenylthiazolidine-4-carboxylic acid [ C10 H11 N O2 S, overall=63.00, db=63.00, METLIN ID=65469 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R,4R)-2-phenylthiazolidine-4-carboxylic acid","Ionization mode":"-","Mass":"269.0751","Retention Time":"6.273769","Score":"63","KEGG ID":"","MS1 Composite Spectrum":"(268.0675, 5818.16)(269.07, 801.15)(270.065, 852.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O2 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"(4OH,8Z,t18:1) sphingosine +10.019846","Annotations":"(4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=24.92, db=24.92, Lipid ID=LMSP01080009, METLIN ID=53909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4OH,8Z,t18:1) sphingosine +10.019846","Ionization mode":"+","Mass":"315.2765","Retention Time":"10.019846","Score":"24.92","KEGG ID":"","MS1 Composite Spectrum":"(298.2704, 1598.88)(338.2651, 3611.58)(339.2615, 1452.2)(316.2842, 3602.19)(317.286, 1176.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O3","Frequency":"13","HMP ID":"","LMP ID":"LMSP01080009"},{"Metabolite":"(4S)-4,5-Dihydroxypentan-2,3-dione","Annotations":"(4S)-4,5-Dihydroxypentan-2,3-dione [ C5 H8 O4, overall=99.39, db=99.39, CAS ID=, KEGG ID=C11838, METLIN ID=63432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4S)-4,5-Dihydroxypentan-2,3-dione","Ionization mode":"-","Mass":"132.0422","Retention Time":"3.5707693","Score":"99.39","KEGG ID":"C11838","MS1 Composite Spectrum":"(131.0348, 71235.7)(132.0383, 4736.98)(133.0402, 860.93)(113.0245, 3083.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"10,11-dihydroxy stearic acid","Annotations":"10,11-dihydroxy stearic acid [ C18 H36 O4, overall=67.29, db=67.29, Lipid ID=LMFA01050092, METLIN ID=35469 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10,11-dihydroxy stearic acid","Ionization mode":"+","Mass":"338.2431","Retention Time":"10.907538","Score":"67.29","KEGG ID":"","MS1 Composite Spectrum":"(339.2505, 8267.75)(340.2534, 2659.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O4","Frequency":"13","HMP ID":"","LMP ID":"LMFA01050092"},{"Metabolite":"11R-hydroxy-dodecanoic acid","Annotations":"11R-hydroxy-dodecanoic acid [ C12 H24 O3, overall=81.19, db=81.19, METLIN ID=35608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11R-hydroxy-dodecanoic acid","Ionization mode":"+","Mass":"238.1547","Retention Time":"10.253769","Score":"81.19","KEGG ID":"","MS1 Composite Spectrum":"(221.153, 1626.66)(239.1622, 9343.35)(240.1659, 1642.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.4969234","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=94.99, db=94.99, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.4969234","Ionization mode":"+","Mass":"207.0538","Retention Time":"4.4969234","Score":"94.99","KEGG ID":"C14801","MS1 Composite Spectrum":"(190.0503, 9312.48)(230.0431, 224155.05)(231.0462, 26841.56)(232.0479, 3248.12)(437.0956, 125709.42)(438.0984, 28633.69)(439.1006, 5400.25)(208.0614, 312484.66)(209.0649, 33090.63)(210.0671, 4966.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.442461","Annotations":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate [ C23 H24 O5, overall=79.85, db=79.85, KEGG ID=C15050, METLIN ID=70544 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.442461","Ionization mode":"-","Mass":"380.1621","Retention Time":"10.442461","Score":"79.85","KEGG ID":"C15050","MS1 Composite Spectrum":"(379.1548, 3651.86)(380.1594, 762.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,5-Trimethacarb","Annotations":"2,3,5-Trimethacarb [ C11 H15 N O2, overall=96.45, db=96.45, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ]","CAS Number":"2655-15-4","ChEBI ID":"","Compound Name":"2,3,5-Trimethacarb","Ionization mode":"+","Mass":"193.1111","Retention Time":"3.0774615","Score":"96.45","KEGG ID":"C18957","MS1 Composite Spectrum":"(194.1184, 131031.1)(195.1216, 16260.01)(196.124, 2179.86)(211.1443, 1538.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"256.829@0.9196153","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"256.829@0.9196153","Ionization mode":"-","Mass":"256.829","Retention Time":"0.9196153","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(255.8219, 29027.61)(256.8227, 2123.4)(257.8189, 27566.17)(258.8203, 2057.66)(259.8162, 10024.87)(315.8426, 720.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"2E-hexenol +1.5606154","Annotations":"2E-hexenol [ C6 H12 O, overall=87.83, db=87.83, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol +1.5606154","Ionization mode":"+","Mass":"117.1154","Retention Time":"1.5606154","Score":"87.83","KEGG ID":"","MS1 Composite Spectrum":"(118.1227, 89930.23)(119.126, 5855.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"13","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"2-Hexynoic acid, 6-hydroxy-","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=37.83, db=37.83, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy-","Ionization mode":"+","Mass":"150.0282","Retention Time":"0.8362308","Score":"37.83","KEGG ID":"","MS1 Composite Spectrum":"(151.0355, 111275.25)(152.0373, 22358.68)(153.0339, 17047.44)(154.0376, 514.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"13","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- +11.009538","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=87.23, db=87.23, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- +11.009538","Ionization mode":"+","Mass":"128.0475","Retention Time":"11.009538","Score":"87.23","KEGG ID":"","MS1 Composite Spectrum":"(111.0442, 34460.48)(112.0475, 3111.12)(129.0549, 76225.66)(130.058, 5269.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"13","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid","Annotations":"2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=43.87, db=43.87, Lipid ID=LMFA01170047, METLIN ID=74922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylene-4-oxo-pentanedioic acid","Ionization mode":"-","Mass":"158.0206","Retention Time":"0.9618463","Score":"43.87","KEGG ID":"","MS1 Composite Spectrum":"(315.0327, 2232.45)(361.0375, 1066.48)(157.0148, 14952.62)(217.0348, 12826.92)(203.0189, 57418.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O5","Frequency":"13","HMP ID":"","LMP ID":"LMFA01170047"},{"Metabolite":"2-Naphthalenesulfonic acid","Annotations":"2-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=91.31, db=91.31, CAS ID=120-18-3, KEGG ID=C16202, METLIN ID=71144 ]","CAS Number":"120-18-3","ChEBI ID":"","Compound Name":"2-Naphthalenesulfonic acid","Ionization mode":"-","Mass":"208.019","Retention Time":"5.224615","Score":"91.31","KEGG ID":"C16202","MS1 Composite Spectrum":"(207.0117, 9961.68)(208.0155, 1716.46)(209.0101, 758.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O3 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-octadecanoic acid -12.407154","Annotations":"2-oxo-octadecanoic acid [ C18 H34 O3, overall=62.99, db=62.99, KEGG ID=C00869, METLIN ID=35809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-octadecanoic acid -12.407154","Ionization mode":"-","Mass":"298.25","Retention Time":"12.407154","Score":"62.99","KEGG ID":"C00869","MS1 Composite Spectrum":"(297.2419, 4592.88)(298.2459, 1392.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.263","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=97.06, db=97.06, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.263","Ionization mode":"-","Mass":"392.2915","Retention Time":"9.263","Score":"97.06","KEGG ID":"","MS1 Composite Spectrum":"(783.5768, 28489.64)(784.5796, 15934.57)(785.5831, 4644.93)(786.5858, 821.81)(391.2844, 183193.98)(392.2877, 47130.17)(393.2901, 7220.02)(394.2918, 623.69)(451.3046, 1426.42)(437.2894, 133983.34)(438.2927, 37728.3)(439.2961, 7448.25)(440.2973, 839.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Trimethylammonio)but-2-enoate","Annotations":"4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=87.18, db=87.18, KEGG ID=C04114, METLIN ID=66118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Trimethylammonio)but-2-enoate","Ionization mode":"+","Mass":"143.0948","Retention Time":"1.1036923","Score":"87.18","KEGG ID":"C04114","MS1 Composite Spectrum":"(166.0847, 2110.39)(144.1022, 824016.5)(145.1056, 67134.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"4,12-dihydroxy-hexadecanoic acid +10.441308","Annotations":"4,12-dihydroxy-hexadecanoic acid [ C16 H32 O4, overall=65.75, db=65.75, Lipid ID=LMFA01050189, METLIN ID=74567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,12-dihydroxy-hexadecanoic acid +10.441308","Ionization mode":"+","Mass":"305.2566","Retention Time":"10.441308","Score":"65.75","KEGG ID":"","MS1 Composite Spectrum":"(306.264, 7633.12)(307.2657, 2243.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O4","Frequency":"13","HMP ID":"","LMP ID":"LMFA01050189"},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.3558462","Annotations":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=98.01, db=98.01, CAS ID=64603-91-4, KEGG ID=C13693, METLIN ID=69640 ]","CAS Number":"64603-91-4","ChEBI ID":"","Compound Name":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.3558462","Ionization mode":"+","Mass":"140.0588","Retention Time":"1.3558462","Score":"98.01","KEGG ID":"C13693","MS1 Composite Spectrum":"(123.0556, 274240.0)(124.0585, 19968.55)(125.0622, 1151.69)(163.0494, 3388.15)(141.0664, 502999.7)(142.0693, 36155.6)(143.0732, 3465.74)(281.123, 1041.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"491.8104@0.9153077","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"491.8104@0.9153077","Ionization mode":"-","Mass":"491.8104","Retention Time":"0.9153077","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(490.8009, 5511.2)(491.7997, 1853.59)(492.8016, 1694.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol -9.54677","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=77.05, db=77.05, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol -9.54677","Ionization mode":"-","Mass":"208.1461","Retention Time":"9.54677","Score":"77.05","KEGG ID":"C14236","MS1 Composite Spectrum":"(207.1389, 8261.66)(208.1425, 1747.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxycinnamic acid","Annotations":"4-Hydroxycinnamic acid [ C9 H8 O3, overall=95.53, db=95.53, CAS ID=7400-08-0, KEGG ID=C00811, METLIN ID=6450, HMP ID=HMDB02035 ]","CAS Number":"7400-08-0","ChEBI ID":"","Compound Name":"4-Hydroxycinnamic acid","Ionization mode":"+","Mass":"164.0481","Retention Time":"1.6382307","Score":"95.53","KEGG ID":"C00811","MS1 Composite Spectrum":"(147.0446, 1736.64)(165.0553, 12935.97)(166.0609, 1723.58)(167.0585, 1388.01)(182.082, 206541.84)(183.0853, 22522.83)(184.0904, 2760.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O3","Frequency":"13","HMP ID":"HMDB02035","LMP ID":""},{"Metabolite":"4-Hydroxyethinylestradiol -10.5929985","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=74.87, db=74.87, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol -10.5929985","Ionization mode":"-","Mass":"312.1751","Retention Time":"10.5929985","Score":"74.87","KEGG ID":"","MS1 Composite Spectrum":"(311.168, 108508.45)(312.1713, 20815.56)(313.168, 5776.57)(314.1694, 982.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"4-keto palmitic acid +11.285385","Annotations":"4-keto palmitic acid [ C16 H30 O3, overall=56.88, db=56.88, Lipid ID=LMFA01060052, METLIN ID=35746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-keto palmitic acid +11.285385","Ionization mode":"+","Mass":"270.2204","Retention Time":"11.285385","Score":"56.88","KEGG ID":"","MS1 Composite Spectrum":"(253.2162, 4105.79)(293.2097, 6163.82)(294.2122, 3947.48)(271.2274, 4187.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"13","HMP ID":"","LMP ID":"LMFA01060052"},{"Metabolite":"4Z-tetradecenoic acid +10.210308","Annotations":"4Z-tetradecenoic acid [ C14 H26 O2, overall=82.56, db=82.56, METLIN ID=34912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4Z-tetradecenoic acid +10.210308","Ionization mode":"+","Mass":"226.1939","Retention Time":"10.210308","Score":"82.56","KEGG ID":"","MS1 Composite Spectrum":"(209.1905, 20633.78)(210.1936, 3958.24)(249.1831, 15501.56)(250.1868, 3319.3)(227.2006, 1398.19)(244.2276, 17552.76)(245.2307, 3102.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"559.6006@0.8926922","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"559.6006@0.8926922","Ionization mode":"-","Mass":"559.6006","Retention Time":"0.8926922","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1118.1815, 2462.65)(1119.1769, 1513.74)(558.5923, 36426.32)(559.5916, 2238.7)(560.5896, 54319.46)(561.5869, 2284.97)(562.5867, 45893.98)(563.5859, 1219.13)(564.5836, 25636.13)(565.5981, 505.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide +11.92223","Annotations":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide [ C9 H14 N4 O6, overall=54.33, db=54.33, KEGG ID=C04663, METLIN ID=66234 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide +11.92223","Ionization mode":"+","Mass":"296.0755","Retention Time":"11.92223","Score":"54.33","KEGG ID":"C04663","MS1 Composite Spectrum":"(297.083, 19548.06)(298.0838, 5875.37)(299.0808, 4218.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"5-Phenyl-1,3-oxazinane-2,4-dione","Annotations":"5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=85.26, db=85.26, KEGG ID=C16596, METLIN ID=71253 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Phenyl-1,3-oxazinane-2,4-dione","Ionization mode":"+","Mass":"191.0589","Retention Time":"5.1842303","Score":"85.26","KEGG ID":"C16596","MS1 Composite Spectrum":"(174.0556, 6346.72)(214.0481, 58186.17)(215.0515, 6334.21)(405.1059, 6656.4)(192.0661, 70139.33)(193.0697, 7846.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"617.5602@0.89223087","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"617.5602@0.89223087","Ionization mode":"-","Mass":"617.5602","Retention Time":"0.89223087","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(616.5529, 19557.75)(617.5513, 6193.45)(618.5492, 35228.87)(619.5477, 11200.54)(620.5464, 35164.38)(621.5448, 7781.05)(622.5435, 19627.43)(623.5435, 3173.95)(624.5422, 10324.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"7?-Hydroxy-5?-cholan-24-oic Acid","Annotations":"7?-Hydroxy-5?-cholan-24-oic Acid [ C24 H40 O3, overall=78.10, db=78.10, METLIN ID=42630 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7?-Hydroxy-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"376.296","Retention Time":"11.955077","Score":"78.1","KEGG ID":"","MS1 Composite Spectrum":"(375.289, 12050.56)(376.2925, 3079.74)(421.2939, 7831.7)(422.2963, 2427.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)-","Annotations":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- [ C17 H26 O3, overall=39.10, db=39.10, Lipid ID=LMFA01050258, METLIN ID=74623 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)-","Ionization mode":"+","Mass":"278.1896","Retention Time":"10.743307","Score":"39.1","KEGG ID":"","MS1 Composite Spectrum":"(301.1779, 3850.88)(296.2236, 11338.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O3","Frequency":"13","HMP ID":"","LMP ID":"LMFA01050258"},{"Metabolite":"Ala Asp Ala","Annotations":"Ala Asp Ala [ C10 H17 N3 O6, overall=88.90, db=88.90, METLIN ID=19544 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Asp Ala","Ionization mode":"+","Mass":"275.1125","Retention Time":"1.1195384","Score":"88.9","KEGG ID":"","MS1 Composite Spectrum":"(258.1106, 1509.07)(298.1061, 1818.83)(276.1201, 117906.01)(277.1215, 19196.78)(278.1245, 5627.26)(279.128, 592.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"allopurinol +3.0878463","Annotations":"allopurinol [ C5 H4 N4 O, overall=96.00, db=96.00, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ]","CAS Number":"315-30-0","ChEBI ID":"","Compound Name":"allopurinol +3.0878463","Ionization mode":"+","Mass":"136.0387","Retention Time":"3.0878463","Score":"96","KEGG ID":"C06816","MS1 Composite Spectrum":"(159.0279, 2428.94)(137.0465, 398469.56)(138.0492, 28530.34)(139.0511, 2304.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Arbutin","Annotations":"Arbutin [ C12 H16 O7, overall=74.06, db=74.06, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ]","CAS Number":"497-76-7","ChEBI ID":"","Compound Name":"Arbutin","Ionization mode":"+","Mass":"272.0908","Retention Time":"3.1823077","Score":"74.06","KEGG ID":"C06186","MS1 Composite Spectrum":"(295.0796, 7467.48)(296.0836, 1562.85)(273.0983, 12734.14)(274.1014, 2266.97)(290.1266, 1257.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O7","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +5.5543847","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=89.57, db=89.57, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +5.5543847","Ionization mode":"+","Mass":"226.1214","Retention Time":"5.5543847","Score":"89.57","KEGG ID":"C19142","MS1 Composite Spectrum":"(249.1103, 26249.58)(250.1149, 3863.48)(227.1287, 63192.08)(228.1322, 9323.27)(229.1398, 2476.64)(244.1551, 17234.67)(245.1576, 2881.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C11 O4 S4","Annotations":"[ C11 O4 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 O4 S4","Ionization mode":"+","Mass":"323.8686","Retention Time":"0.8881539","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(346.8587, 16948.36)(670.7251, 8648.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 O4 S4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H9 N2 O2 S","Annotations":"[ C12 H9 N2 O2 S, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H9 N2 O2 S","Ionization mode":"-","Mass":"245.0383","Retention Time":"0.9625385","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(244.0311, 6265.21)(304.0519, 4863.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 N2 O2 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H10 Cl2 N O12 S4","Annotations":"[ C13 H10 Cl2 N O12 S4, overall=44.56, db=0.00, mfg=89.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H10 Cl2 N O12 S4","Ionization mode":"-","Mass":"569.8455","Retention Time":"0.872","Score":"44.56","KEGG ID":"","MS1 Composite Spectrum":"(568.8383, 38503.61)(569.8404, 3260.39)(570.8354, 26316.37)(571.8389, 2792.25)(572.831, 8896.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Cl2 N O12 S4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H28 O3 S2 +4.295846","Annotations":"[ C13 H28 O3 S2, overall=43.81, db=0.00, mfg=87.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H28 O3 S2 +4.295846","Ionization mode":"+","Mass":"296.1472","Retention Time":"4.295846","Score":"43.81","KEGG ID":"","MS1 Composite Spectrum":"(319.1337, 1263.96)(297.1539, 3539.93)(298.1606, 525.19)(299.1517, 516.05)(314.181, 13135.22)(315.185, 2295.78)(316.1872, 1287.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H28 O3 S2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H19 Cl3 N2 O3 S2","Annotations":"[ C14 H19 Cl3 N2 O3 S2, overall=45.96, db=0.00, mfg=91.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H19 Cl3 N2 O3 S2","Ionization mode":"-","Mass":"431.9901","Retention Time":"5.028384","Score":"45.96","KEGG ID":"","MS1 Composite Spectrum":"(430.9828, 220557.45)(431.9859, 29956.7)(432.98, 278794.44)(433.9831, 37714.33)(434.9773, 110329.08)(435.9804, 17980.44)(436.9746, 30143.52)(437.9778, 3964.08)(438.9737, 2101.53)(490.9996, 695.32)(476.9872, 1837.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 Cl3 N2 O3 S2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H30 O3 +11.700692","Annotations":"[ C14 H30 O3, overall=23.24, db=0.00, mfg=46.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H30 O3 +11.700692","Ionization mode":"+","Mass":"246.2206","Retention Time":"11.700692","Score":"23.24","KEGG ID":"","MS1 Composite Spectrum":"(269.2107, 3777.82)(247.2273, 4395.44)(264.2536, 4112.89)(265.256, 1443.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H32 N2 O6","Annotations":"[ C14 H32 N2 O6, overall=42.15, db=0.00, mfg=84.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H32 N2 O6","Ionization mode":"-","Mass":"324.2266","Retention Time":"13.428771","Score":"42.15","KEGG ID":"","MS1 Composite Spectrum":"(323.2191, 5705.21)(324.2227, 1020.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H32 N2 O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H Cl N O8 S4","Annotations":"[ C15 H Cl N O8 S4, overall=40.15, db=0.00, mfg=80.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H Cl N O8 S4","Ionization mode":"-","Mass":"485.8257","Retention Time":"0.9065384","Score":"40.15","KEGG ID":"","MS1 Composite Spectrum":"(484.8202, 6969.87)(485.8211, 2097.6)(486.8178, 3661.78)(487.8176, 1111.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H Cl N O8 S4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H33 N8 O","Annotations":"[ C16 H33 N8 O, overall=31.34, db=0.00, mfg=62.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H33 N8 O","Ionization mode":"+","Mass":"353.2781","Retention Time":"10.869924","Score":"31.34","KEGG ID":"","MS1 Composite Spectrum":"(354.2854, 5615.18)(355.2853, 1840.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N8 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H34 O9","Annotations":"[ C16 H34 O9, overall=49.66, db=0.00, mfg=99.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H34 O9","Ionization mode":"+","Mass":"370.2203","Retention Time":"4.8110776","Score":"49.66","KEGG ID":"","MS1 Composite Spectrum":"(393.2083, 1927.98)(371.2278, 26627.03)(372.2314, 5075.96)(388.2546, 698552.8)(389.2578, 132903.22)(390.2594, 24366.92)(391.2617, 2811.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H34 O9","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H37 N7 O13 S","Annotations":"[ C16 H37 N7 O13 S, overall=32.36, db=0.00, mfg=64.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H37 N7 O13 S","Ionization mode":"+","Mass":"567.2161","Retention Time":"3.4280002","Score":"32.36","KEGG ID":"","MS1 Composite Spectrum":"(590.2073, 3187.63)(568.2234, 11480.85)(569.2246, 1597.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H37 N7 O13 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H32 N4","Annotations":"[ C18 H32 N4, overall=38.90, db=0.00, mfg=77.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H32 N4","Ionization mode":"+","Mass":"304.2607","Retention Time":"12.239461","Score":"38.9","KEGG ID":"","MS1 Composite Spectrum":"(327.2459, 2098.89)(305.2653, 7087.24)(306.2707, 2334.12)(307.2607, 1029.0)(322.2953, 21375.16)(323.2979, 5445.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 N4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H41 N8 O8","Annotations":"[ C18 H41 N8 O8, overall=40.85, db=0.00, mfg=81.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H41 N8 O8","Ionization mode":"+","Mass":"497.3043","Retention Time":"6.4374614","Score":"40.85","KEGG ID":"","MS1 Composite Spectrum":"(498.3121, 319029.88)(499.3144, 40467.02)(500.3031, 1276.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H41 N8 O8","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H48 N23","Annotations":"[ C21 H48 N23, overall=39.59, db=0.00, mfg=79.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H48 N23","Ionization mode":"+","Mass":"622.4455","Retention Time":"13.619694","Score":"39.59","KEGG ID":"","MS1 Composite Spectrum":"(623.4528, 6878.71)(624.4569, 2104.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H48 N23","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H24 N14 O2","Annotations":"[ C22 H24 N14 O2, overall=41.08, db=0.00, mfg=82.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H24 N14 O2","Ionization mode":"+","Mass":"516.2203","Retention Time":"10.388231","Score":"41.08","KEGG ID":"","MS1 Composite Spectrum":"(539.2106, 3099.87)(534.2549, 8468.32)(535.2566, 2434.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 N14 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H10 O S3","Annotations":"[ C23 H10 O S3, overall=47.65, db=0.00, mfg=95.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H10 O S3","Ionization mode":"-","Mass":"397.9902","Retention Time":"6.4557695","Score":"47.65","KEGG ID":"","MS1 Composite Spectrum":"(396.9828, 5492.03)(397.9852, 1455.44)(398.9805, 872.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H10 O S3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H28 N18 O","Annotations":"[ C27 H28 N18 O, overall=38.29, db=0.00, mfg=76.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H28 N18 O","Ionization mode":"+","Mass":"620.268","Retention Time":"9.043615","Score":"38.29","KEGG ID":"","MS1 Composite Spectrum":"(643.257, 4972.71)(644.2608, 1233.63)(638.3028, 4838.7)(639.307, 1671.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 N18 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H30 O5 S4","Annotations":"[ C28 H30 O5 S4, overall=37.05, db=0.00, mfg=74.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H30 O5 S4","Ionization mode":"+","Mass":"574.0983","Retention Time":"13.154078","Score":"37.05","KEGG ID":"","MS1 Composite Spectrum":"(575.1056, 9371.08)(576.1071, 5102.26)(577.1041, 3759.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H30 O5 S4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H40 O3 -10.588614","Annotations":"[ C29 H40 O3, overall=39.24, db=0.00, mfg=78.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H40 O3 -10.588614","Ionization mode":"-","Mass":"436.298","Retention Time":"10.588614","Score":"39.24","KEGG ID":"","MS1 Composite Spectrum":"(435.291, 11839.99)(436.2939, 3153.26)(481.3002, 1466.19)(482.3011, 576.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H55 N5 O11","Annotations":"[ C29 H55 N5 O11, overall=45.57, db=0.00, mfg=91.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H55 N5 O11","Ionization mode":"+","Mass":"649.3889","Retention Time":"6.155154","Score":"45.57","KEGG ID":"","MS1 Composite Spectrum":"(650.3972, 294874.38)(651.3999, 81843.21)(652.4023, 7333.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H55 N5 O11","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H42 N3 O -14.2279215","Annotations":"[ C30 H42 N3 O, overall=33.79, db=0.00, mfg=67.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H42 N3 O -14.2279215","Ionization mode":"-","Mass":"460.3326","Retention Time":"14.2279215","Score":"33.79","KEGG ID":"","MS1 Composite Spectrum":"(459.3252, 1771.99)(460.33, 911.97)(505.3309, 2362.22)(506.3339, 1102.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N3 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H57 N12 O8","Annotations":"[ C32 H57 N12 O8, overall=45.89, db=0.00, mfg=91.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H57 N12 O8","Ionization mode":"+","Mass":"737.4423","Retention Time":"6.4361544","Score":"45.89","KEGG ID":"","MS1 Composite Spectrum":"(738.4496, 149690.88)(739.4523, 50607.66)(740.4566, 5055.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H57 N12 O8","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C4 Cl N3 O2","Annotations":"[ C4 Cl N3 O2, overall=23.77, db=0.00, mfg=47.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 Cl N3 O2","Ionization mode":"+","Mass":"156.968","Retention Time":"0.83807695","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(139.9661, 1587.46)(157.9753, 7655.56)(175.0013, 3548.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 Cl N3 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H4 O2 S","Annotations":"[ C4 H4 O2 S, overall=23.65, db=0.00, mfg=47.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H4 O2 S","Ionization mode":"-","Mass":"115.9961","Retention Time":"0.82984614","Score":"23.65","KEGG ID":"","MS1 Composite Spectrum":"(114.9888, 47553.22)(115.9903, 6342.35)(175.0073, 1482.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O2 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H78 N10 O2","Annotations":"[ C40 H78 N10 O2, overall=31.47, db=0.00, mfg=62.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H78 N10 O2","Ionization mode":"-","Mass":"730.631","Retention Time":"14.090845","Score":"31.47","KEGG ID":"","MS1 Composite Spectrum":"(729.6237, 1993.96)(730.6262, 1224.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H78 N10 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H21 Cl N7 O4","Annotations":"[ C42 H21 Cl N7 O4, overall=34.59, db=0.00, mfg=69.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H21 Cl N7 O4","Ionization mode":"+","Mass":"722.1355","Retention Time":"14.253229","Score":"34.59","KEGG ID":"","MS1 Composite Spectrum":"(723.1428, 5292.1)(724.1426, 3520.18)(725.1417, 3353.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H21 Cl N7 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H19 Cl N O","Annotations":"[ C47 H19 Cl N O, overall=45.27, db=0.00, mfg=90.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H19 Cl N O","Ionization mode":"+","Mass":"648.1167","Retention Time":"13.650155","Score":"45.27","KEGG ID":"","MS1 Composite Spectrum":"(649.1243, 6099.12)(650.1263, 3866.09)(651.123, 3190.85)(652.1225, 1372.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H19 Cl N O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H Cl O5 S4","Annotations":"[ C5 H Cl O5 S4, overall=36.81, db=0.00, mfg=73.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H Cl O5 S4","Ionization mode":"-","Mass":"303.8412","Retention Time":"0.88023067","Score":"36.81","KEGG ID":"","MS1 Composite Spectrum":"(666.6951, 13503.8)(667.6901, 2271.41)(668.6917, 11539.21)(669.6918, 2029.38)(670.6863, 6425.74)(671.7039, 1844.14)(302.8365, 9007.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H Cl O5 S4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H8 O5 S","Annotations":"[ C6 H8 O5 S, overall=47.03, db=0.00, mfg=94.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H8 O5 S","Ionization mode":"-","Mass":"192.0091","Retention Time":"1.3858464","Score":"47.03","KEGG ID":"","MS1 Composite Spectrum":"(191.002, 63199.6)(192.0053, 5084.85)(193.0045, 3798.44)(251.0227, 6641.06)(237.0067, 2115.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O5 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H11 N O5","Annotations":"[ C8 H11 N O5, overall=49.59, db=0.00, mfg=99.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H11 N O5","Ionization mode":"-","Mass":"201.0635","Retention Time":"1.3854617","Score":"49.59","KEGG ID":"","MS1 Composite Spectrum":"(200.0566, 9393.62)(201.0574, 1265.34)(260.0775, 37405.46)(261.0805, 4901.28)(262.0825, 785.27)(246.062, 2390.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 O3 +14.048844","Annotations":"[ C8 H4 O3, overall=42.16, db=0.00, mfg=84.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 O3 +14.048844","Ionization mode":"+","Mass":"148.0164","Retention Time":"14.048844","Score":"42.16","KEGG ID":"","MS1 Composite Spectrum":"(149.0237, 18580.24)(150.0268, 2136.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H4 N O8 S","Annotations":"[ C9 H4 N O8 S, overall=36.19, db=0.00, mfg=72.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H4 N O8 S","Ionization mode":"+","Mass":"285.9654","Retention Time":"0.8791539","Score":"36.19","KEGG ID":"","MS1 Composite Spectrum":"(308.9547, 37951.32)(309.957, 2568.79)(594.9193, 9374.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 N O8 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10401 -10.588538","Annotations":"CAY10401 [ C24 H34 N2 O2, overall=56.92, db=56.92, CAS ID=288862-89-5, METLIN ID=63081 ]","CAS Number":"288862-89-5","ChEBI ID":"","Compound Name":"CAY10401 -10.588538","Ionization mode":"-","Mass":"428.2678","Retention Time":"10.588538","Score":"56.92","KEGG ID":"","MS1 Composite Spectrum":"(427.2608, 168165.05)(428.264, 40633.87)(429.2586, 51963.54)(430.2617, 13889.71)(431.2633, 1952.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N2 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorethoxyfos","Annotations":"Chlorethoxyfos [ C6 H11 Cl4 O3 P S, overall=28.03, db=28.03, CAS ID=54593-83-8, KEGG ID=C18677, METLIN ID=72457 ]","CAS Number":"54593-83-8","ChEBI ID":"","Compound Name":"Chlorethoxyfos","Ionization mode":"+","Mass":"333.8946","Retention Time":"0.8877693","Score":"28.03","KEGG ID":"C18677","MS1 Composite Spectrum":"(356.8841, 29772.05)(690.7791, 9910.88)(691.7784, 2825.15)(334.898, 8444.21)(335.8985, 1716.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 Cl4 O3 P S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin +6.9469995","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=83.01, db=83.01, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin +6.9469995","Ionization mode":"+","Mass":"592.3262","Retention Time":"6.9469995","Score":"83.01","KEGG ID":"C05148","MS1 Composite Spectrum":"(615.3148, 19823.77)(616.3178, 8210.16)(1207.6396, 1098.34)(1208.6418, 1251.61)(593.3299, 519484.5)(594.3349, 136766.0)(595.3402, 29425.1)(596.346, 4996.15)(597.3442, 637.26)(1185.658, 1833.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"decanamide","Annotations":"decanamide [ C10 H21 N O, overall=86.25, db=86.25, Lipid ID=LMFA08010005, METLIN ID=46554 ]","CAS Number":"","ChEBI ID":"","Compound Name":"decanamide","Ionization mode":"+","Mass":"171.1627","Retention Time":"9.595922","Score":"86.25","KEGG ID":"","MS1 Composite Spectrum":"(194.1509, 2946.35)(172.1701, 14622.25)(173.1735, 1699.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N O","Frequency":"13","HMP ID":"","LMP ID":"LMFA08010005"},{"Metabolite":"desmethylnortriptyline glucuronide -11.509001","Annotations":"desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=76.92, db=76.92, CAS ID=, METLIN ID=1613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"desmethylnortriptyline glucuronide -11.509001","Ionization mode":"-","Mass":"425.1833","Retention Time":"11.509001","Score":"76.92","KEGG ID":"","MS1 Composite Spectrum":"(424.1762, 4053.08)(425.1788, 1257.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 N O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","Annotations":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C47 H80 O5, overall=87.07, db=87.07, Lipid ID=LMGL02010293, CAS ID=, METLIN ID=4668 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","Ionization mode":"+","Mass":"741.6305","Retention Time":"13.733384","Score":"87.07","KEGG ID":"","MS1 Composite Spectrum":"(742.6378, 446677.12)(743.6403, 212144.25)(744.6424, 53697.63)(745.6444, 10049.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 O5","Frequency":"13","HMP ID":"","LMP ID":"LMGL02010293"},{"Metabolite":"Dibekacin","Annotations":"Dibekacin [ C18 H37 N5 O8, overall=74.23, db=74.23, CAS ID=34493-98-6, METLIN ID=44334 ]","CAS Number":"34493-98-6","ChEBI ID":"","Compound Name":"Dibekacin","Ionization mode":"+","Mass":"451.2626","Retention Time":"10.267308","Score":"74.23","KEGG ID":"","MS1 Composite Spectrum":"(469.2967, 4410.0)(470.2981, 1082.49)(920.5586, 2128.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N5 O8","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyl suberate -6.9046154","Annotations":"Dimethyl suberate [ C10 H18 O4, overall=86.51, db=86.51, CAS ID=1732-09-8, KEGG ID=C17803, METLIN ID=71908 ]","CAS Number":"1732-09-8","ChEBI ID":"","Compound Name":"Dimethyl suberate -6.9046154","Ionization mode":"-","Mass":"202.1203","Retention Time":"6.9046154","Score":"86.51","KEGG ID":"C17803","MS1 Composite Spectrum":"(201.113, 31466.1)(202.1161, 3165.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylcarbazide","Annotations":"Diphenylcarbazide [ C13 H14 N4 O, overall=93.07, db=93.07, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ]","CAS Number":"140-22-7","ChEBI ID":"","Compound Name":"Diphenylcarbazide","Ionization mode":"+","Mass":"242.1161","Retention Time":"5.389923","Score":"93.07","KEGG ID":"C11232","MS1 Composite Spectrum":"(225.113, 27706.98)(226.1165, 5188.19)(265.1054, 126091.27)(266.1089, 17280.36)(267.1202, 3485.71)(507.2201, 22400.84)(508.2228, 6028.8)(243.1234, 82091.3)(244.1272, 10766.52)(245.132, 1750.58)(260.1497, 59682.98)(261.1534, 9824.01)(262.1637, 1997.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.959462","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=66.86, db=66.86, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.959462","Ionization mode":"+","Mass":"414.2044","Retention Time":"10.959462","Score":"66.86","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1942, 5918.52)(438.1955, 2143.42)(415.2113, 3228.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"estra-5,7,9-triene-3?,17?-diol","Annotations":"estra-5,7,9-triene-3?,17?-diol [ C18 H24 O2, overall=67.88, db=67.88, METLIN ID=41819 ]","CAS Number":"","ChEBI ID":"","Compound Name":"estra-5,7,9-triene-3?,17?-diol","Ionization mode":"+","Mass":"272.1784","Retention Time":"11.969539","Score":"67.88","KEGG ID":"","MS1 Composite Spectrum":"(295.1714, 2112.12)(273.1853, 9270.08)(274.1953, 1955.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=40.96, db=40.96, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ]","CAS Number":"52304-36-6","ChEBI ID":"","Compound Name":"Ethyl 3-(N-butylacetamido)propionate","Ionization mode":"+","Mass":"215.1532","Retention Time":"6.5665383","Score":"40.96","KEGG ID":"C18830","MS1 Composite Spectrum":"(198.1501, 9527.35)(238.1434, 6531.16)(216.16, 7517.0)(217.1615, 2138.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin X2 -10.598384","Annotations":"Gentamicin X2 [ C19 H38 N4 O10, overall=88.98, db=88.98, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ]","CAS Number":"36889-17-5","ChEBI ID":"","Compound Name":"Gentamicin X2 -10.598384","Ionization mode":"-","Mass":"528.2651","Retention Time":"10.598384","Score":"88.98","KEGG ID":"C17702","MS1 Composite Spectrum":"(527.258, 9272.95)(528.2625, 2698.32)(529.2635, 802.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N4 O10","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"HMMF","Annotations":"HMMF [ C3 H7 N O2, overall=82.43, db=82.43, CAS ID=20546-32-1, KEGG ID=C11488, METLIN ID=69064 ]","CAS Number":"20546-32-1","ChEBI ID":"","Compound Name":"HMMF","Ionization mode":"+","Mass":"89.0477","Retention Time":"0.93569225","Score":"82.43","KEGG ID":"C11488","MS1 Composite Spectrum":"(72.0443, 2393.8)(112.0371, 6690.16)(90.0546, 31312.6)(91.0584, 2141.38)(179.0993, 1735.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 N O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Kukoamine D","Annotations":"Kukoamine D [ C28 H42 N4 O6, overall=61.58, db=61.58, KEGG ID=C17618, METLIN ID=71821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kukoamine D","Ionization mode":"+","Mass":"547.3384","Retention Time":"7.011846","Score":"61.58","KEGG ID":"C17618","MS1 Composite Spectrum":"(548.3467, 5366.16)(549.3482, 2211.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N4 O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"l-2-hydroxy-decanoic acid","Annotations":"l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=46.26, db=46.26, METLIN ID=35599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"l-2-hydroxy-decanoic acid","Ionization mode":"+","Mass":"188.1418","Retention Time":"5.1388454","Score":"46.26","KEGG ID":"","MS1 Composite Spectrum":"(171.1378, 6417.94)(189.149, 10015.53)(190.1557, 2820.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- +2.0010004","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=98.92, db=98.92, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- +2.0010004","Ionization mode":"+","Mass":"131.0948","Retention Time":"2.0010004","Score":"98.92","KEGG ID":"","MS1 Composite Spectrum":"(154.0849, 3352.0)(132.1023, 209615.02)(133.1053, 14968.77)(134.1108, 857.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Lumula +10.609615","Annotations":"Lumula [ C24 H43 N O4, overall=99.73, db=99.73, METLIN ID=45688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lumula +10.609615","Ionization mode":"+","Mass":"409.3196","Retention Time":"10.609615","Score":"99.73","KEGG ID":"","MS1 Composite Spectrum":"(410.3267, 959959.6)(411.3303, 260101.14)(412.3329, 39880.46)(413.3343, 6380.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H43 N O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=99.74, db=99.74, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin","Ionization mode":"+","Mass":"594.3418","Retention Time":"9.187923","Score":"99.74","KEGG ID":"C05793","MS1 Composite Spectrum":"(617.3308, 241729.58)(618.3342, 86437.26)(619.3368, 19721.1)(620.3403, 2807.67)(595.3494, 324505.3)(596.3524, 122747.25)(597.355, 25217.59)(598.3569, 4142.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"13","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"m-Chlorophenylbiguanide","Annotations":"m-Chlorophenylbiguanide [ C8 H10 Cl N5, overall=88.06, db=88.06, CAS ID=48144-44-1, KEGG ID=C13646, METLIN ID=69615 ]","CAS Number":"48144-44-1","ChEBI ID":"","Compound Name":"m-Chlorophenylbiguanide","Ionization mode":"-","Mass":"257.0662","Retention Time":"1.043846","Score":"88.06","KEGG ID":"C13646","MS1 Composite Spectrum":"(256.0591, 33908.0)(257.0624, 3747.88)(258.0564, 11852.23)(259.0586, 1833.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 Cl N5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Diethylphenylacetamide +8.735462","Annotations":"N,N-Diethylphenylacetamide [ C12 H17 N O, overall=67.02, db=67.02, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ]","CAS Number":"2431-96-1","ChEBI ID":"","Compound Name":"N,N-Diethylphenylacetamide +8.735462","Ionization mode":"+","Mass":"191.1315","Retention Time":"8.735462","Score":"67.02","KEGG ID":"C10938","MS1 Composite Spectrum":"(192.1388, 15794.72)(193.1464, 2810.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-phenylalanine","Annotations":"N,N-Dihydroxy-L-phenylalanine [ C9 H11 N O4, overall=81.97, db=81.97, KEGG ID=C19715, METLIN ID=73313 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-phenylalanine","Ionization mode":"+","Mass":"197.0701","Retention Time":"1.3349229","Score":"81.97","KEGG ID":"C19715","MS1 Composite Spectrum":"(180.0663, 10184.22)(181.0719, 4775.44)(198.077, 57270.97)(199.0807, 6569.62)(215.1038, 13507.78)(412.175, 1644.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"N-Butylscopolamine metabolite","Annotations":"N-Butylscopolamine metabolite [ C12 H22 N O2, overall=72.92, db=72.92, CAS ID=, METLIN ID=2399 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Butylscopolamine metabolite","Ionization mode":"+","Mass":"211.1583","Retention Time":"7.5394616","Score":"72.92","KEGG ID":"","MS1 Composite Spectrum":"(234.1477, 3701.13)(212.1656, 8567.55)(213.1604, 1531.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Nicotinate D-ribonucleoside","Annotations":"Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=95.35, db=95.35, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nicotinate D-ribonucleoside","Ionization mode":"+","Mass":"255.0751","Retention Time":"1.2280769","Score":"95.35","KEGG ID":"C05841","MS1 Composite Spectrum":"(278.0641, 4899.56)(256.0826, 733534.25)(257.0858, 98872.83)(258.0893, 13213.66)(259.0936, 1237.31)(273.1089, 142036.78)(274.113, 19340.33)(275.1176, 4954.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N O6","Frequency":"13","HMP ID":"HMDB06809","LMP ID":""},{"Metabolite":"N-methylundec-10-enamide -7.809153","Annotations":"N-methylundec-10-enamide [ C12 H23 N O, overall=82.60, db=82.60, METLIN ID=65467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methylundec-10-enamide -7.809153","Ionization mode":"-","Mass":"243.183","Retention Time":"7.809153","Score":"82.6","KEGG ID":"","MS1 Composite Spectrum":"(242.1757, 10680.13)(243.1788, 1940.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"N'-Nitrosoanabasine -13.721999","Annotations":"N'-Nitrosoanabasine [ C10 H13 N3 O, overall=69.62, db=69.62, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ]","CAS Number":"37620-20-5","ChEBI ID":"","Compound Name":"N'-Nitrosoanabasine -13.721999","Ionization mode":"-","Mass":"237.1124","Retention Time":"13.721999","Score":"69.62","KEGG ID":"C19477","MS1 Composite Spectrum":"(236.1048, 8794.08)(237.1095, 1676.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Nonoxynol-9","Annotations":"Nonoxynol-9 [ C33 H60 O10, overall=72.78, db=72.78, CAS ID=, METLIN ID=43278 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonoxynol-9","Ionization mode":"+","Mass":"633.4448","Retention Time":"12.224847","Score":"72.78","KEGG ID":"","MS1 Composite Spectrum":"(634.4526, 10865.34)(635.4546, 3934.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H60 O10","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl valine +13.384155","Annotations":"N-stearoyl valine [ C23 H45 N O3, overall=78.90, db=78.90, Lipid ID=LMFA08020122, METLIN ID=75504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl valine +13.384155","Ionization mode":"+","Mass":"383.34","Retention Time":"13.384155","Score":"78.9","KEGG ID":"","MS1 Composite Spectrum":"(406.3287, 10070.27)(407.3327, 3041.5)(384.3467, 8303.52)(385.3507, 2487.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H45 N O3","Frequency":"13","HMP ID":"","LMP ID":"LMFA08020122"},{"Metabolite":"PE(18:1(9Z)/18:1(11Z))","Annotations":"PE(18:1(9Z)/18:1(11Z)) [ C41 H78 N O8 P, overall=46.40, db=46.40, KEGG ID=C00350, METLIN ID=60473, HMP ID=HMDB09058 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:1(9Z)/18:1(11Z))","Ionization mode":"+","Mass":"765.5236","Retention Time":"12.165076","Score":"46.4","KEGG ID":"C00350","MS1 Composite Spectrum":"(766.531, 6077.58)(767.5349, 3028.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H78 N O8 P","Frequency":"13","HMP ID":"HMDB09058","LMP ID":""},{"Metabolite":"Phenkapton","Annotations":"Phenkapton [ C11 H15 Cl2 O2 P S3, overall=70.59, db=70.59, CAS ID=2275-14-1, KEGG ID=C19010, METLIN ID=72761 ]","CAS Number":"2275-14-1","ChEBI ID":"","Compound Name":"Phenkapton","Ionization mode":"+","Mass":"375.9346","Retention Time":"0.8789231","Score":"70.59","KEGG ID":"C19010","MS1 Composite Spectrum":"(376.9418, 49805.77)(377.9453, 4039.34)(378.9404, 2162.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 Cl2 O2 P S3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Phenoperidine","Annotations":"Phenoperidine [ C23 H29 N O3, overall=57.38, db=57.38, CAS ID=562-26-5, METLIN ID=1833 ]","CAS Number":"562-26-5","ChEBI ID":"","Compound Name":"Phenoperidine","Ionization mode":"+","Mass":"367.2122","Retention Time":"12.315077","Score":"57.38","KEGG ID":"","MS1 Composite Spectrum":"(368.2214, 5600.64)(369.2265, 2787.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/12:0)","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=85.29, db=85.29, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0)","Ionization mode":"+","Mass":"715.4295","Retention Time":"6.381692","Score":"85.29","KEGG ID":"","MS1 Composite Spectrum":"(716.4368, 264349.47)(717.4395, 84970.91)(718.4423, 7976.14)(719.4299, 323.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"13","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"Pleurostyline","Annotations":"Pleurostyline [ C25 H29 N3 O2, overall=74.21, db=74.21, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ]","CAS Number":"67257-79-8","ChEBI ID":"","Compound Name":"Pleurostyline","Ionization mode":"+","Mass":"403.2267","Retention Time":"5.917","Score":"74.21","KEGG ID":"C10612","MS1 Composite Spectrum":"(404.2334, 1734.07)(421.2604, 342104.44)(422.2629, 44164.05)(423.2653, 2129.73)(824.4855, 8942.46)(825.4875, 4310.58)(826.4921, 1329.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"PPA(18:1(9Z)/18:1(9Z))","Annotations":"PPA(18:1(9Z)/18:1(9Z)) [ C39 H74 O11 P2, overall=46.90, db=46.90, Lipid ID=LMGP11010002, METLIN ID=40951 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PPA(18:1(9Z)/18:1(9Z))","Ionization mode":"+","Mass":"763.4497","Retention Time":"0.90161544","Score":"46.9","KEGG ID":"","MS1 Composite Spectrum":"(786.4417, 10249.63)(787.4626, 2945.73)(781.4787, 14609.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H74 O11 P2","Frequency":"13","HMP ID":"","LMP ID":"LMGP11010002"},{"Metabolite":"PS(O-20:0/0:0)","Annotations":"PS(O-20:0/0:0) [ C26 H54 N O8 P, overall=70.26, db=70.26, Lipid ID=LMGP03060001, METLIN ID=78861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-20:0/0:0)","Ionization mode":"+","Mass":"561.3368","Retention Time":"5.988616","Score":"70.26","KEGG ID":"","MS1 Composite Spectrum":"(562.3449, 501172.2)(563.3506, 213590.6)(564.3545, 31079.9)(565.3534, 1648.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H54 N O8 P","Frequency":"13","HMP ID":"","LMP ID":"LMGP03060001"},{"Metabolite":"Pyrimidodiazepine","Annotations":"Pyrimidodiazepine [ C9 H11 N5 O2, overall=86.54, db=86.54, CAS ID=, KEGG ID=C02587, METLIN ID=63638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pyrimidodiazepine","Ionization mode":"+","Mass":"221.0905","Retention Time":"1.0336154","Score":"86.54","KEGG ID":"C02587","MS1 Composite Spectrum":"(204.0877, 32227.17)(205.0887, 4542.13)(244.08, 71759.97)(245.0833, 7061.88)(246.0842, 1649.78)(465.169, 51072.72)(466.1724, 9647.48)(467.178, 2595.63)(222.0982, 217900.89)(223.101, 22960.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin -13.721308","Annotations":"Rishitin [ C14 H22 O2, overall=72.37, db=72.37, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin -13.721308","Ionization mode":"-","Mass":"222.1614","Retention Time":"13.721308","Score":"72.37","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1541, 9120.61)(222.158, 2175.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Soraphen O","Annotations":"Soraphen O [ C18 H28 O4, overall=60.44, db=60.44, KEGG ID=C15818, METLIN ID=71101 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Soraphen O","Ionization mode":"-","Mass":"308.2014","Retention Time":"11.593001","Score":"60.44","KEGG ID":"C15818","MS1 Composite Spectrum":"(307.1941, 4557.72)(308.1967, 644.83)(309.1991, 549.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"trans-1,2-Diphenylcyclobutane","Annotations":"trans-1,2-Diphenylcyclobutane [ C16 H16, overall=83.79, db=83.79, KEGG ID=C15449, METLIN ID=70915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-1,2-Diphenylcyclobutane","Ionization mode":"+","Mass":"230.1063","Retention Time":"4.7742314","Score":"83.79","KEGG ID":"C15449","MS1 Composite Spectrum":"(231.1137, 30983.27)(232.118, 4901.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"trans-3-Aminocyclopentane-1-carboxylic acid +0.92484623","Annotations":"trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=86.05, db=86.05, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ]","CAS Number":"57376-72-4","ChEBI ID":"","Compound Name":"trans-3-Aminocyclopentane-1-carboxylic acid +0.92484623","Ionization mode":"+","Mass":"129.0787","Retention Time":"0.92484623","Score":"86.05","KEGG ID":"C13696","MS1 Composite Spectrum":"(130.0854, 13704.65)(131.0818, 1807.41)(147.1125, 40559.21)(148.1151, 3719.15)(276.1911, 3817.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=94.28, db=94.28, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu","Ionization mode":"+","Mass":"294.1583","Retention Time":"3.8525388","Score":"94.28","KEGG ID":"","MS1 Composite Spectrum":"(295.1656, 48007.48)(296.1685, 8983.01)(297.163, 1824.36)(312.1926, 1935.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"TyrMe-Ile-OH","Annotations":"TyrMe-Ile-OH [ C22 H26 N2 O7, overall=45.95, db=45.95, METLIN ID=65260 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TyrMe-Ile-OH","Ionization mode":"-","Mass":"476.1803","Retention Time":"11.428385","Score":"45.95","KEGG ID":"","MS1 Composite Spectrum":"(475.1728, 3534.32)(476.1738, 1806.35)(477.1615, 913.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 N2 O7","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.6190834","Annotations":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=99.80, db=99.80, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ]","CAS Number":"4042-36-8","ChEBI ID":"","Compound Name":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.6190834","Ionization mode":"-","Mass":"129.0425","Retention Time":"1.6190834","Score":"99.8","KEGG ID":"C02237","MS1 Composite Spectrum":"(128.0352, 6561.7)(188.0565, 119667.66)(189.0597, 10328.23)(190.0632, 1755.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O3","Frequency":"12","HMP ID":"HMDB00805","LMP ID":""},{"Metabolite":"(S)-ATPA +3.1605003","Annotations":"(S)-ATPA [ C10 H16 N2 O4, overall=81.95, db=81.95, KEGG ID=C13733, METLIN ID=69667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ATPA +3.1605003","Ionization mode":"+","Mass":"228.1121","Retention Time":"3.1605003","Score":"81.95","KEGG ID":"C13733","MS1 Composite Spectrum":"(251.1019, 7838.09)(252.1108, 2161.61)(229.119, 47409.45)(230.1223, 7016.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1',2'-Dihydrochlorobactene","Annotations":"1',2'-Dihydrochlorobactene [ C40 H54, overall=62.57, db=62.57, Lipid ID=LMPR01070164, KEGG ID=C15910, METLIN ID=41419 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1',2'-Dihydrochlorobactene","Ionization mode":"+","Mass":"556.406","Retention Time":"13.673332","Score":"62.57","KEGG ID":"C15910","MS1 Composite Spectrum":"(557.4139, 6778.94)(558.4163, 2116.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H54","Frequency":"12","HMP ID":"","LMP ID":"LMPR01070164"},{"Metabolite":"1,7-Dimethyluric acid","Annotations":"1,7-Dimethyluric acid [ C7 H8 N4 O3, overall=96.86, db=96.86, KEGG ID=C16356, METLIN ID=61971, HMP ID=HMDB11103 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,7-Dimethyluric acid","Ionization mode":"-","Mass":"196.0595","Retention Time":"3.2197502","Score":"96.86","KEGG ID":"C16356","MS1 Composite Spectrum":"(195.0524, 70262.43)(196.0555, 6251.05)(197.0658, 1180.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O3","Frequency":"12","HMP ID":"HMDB11103","LMP ID":""},{"Metabolite":"1,7-Dimethyluric acid -3.8148334","Annotations":"1,7-Dimethyluric acid [ C7 H8 N4 O3, overall=98.75, db=98.75, KEGG ID=C16356, METLIN ID=61971, HMP ID=HMDB11103 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,7-Dimethyluric acid -3.8148334","Ionization mode":"-","Mass":"196.0595","Retention Time":"3.8148334","Score":"98.75","KEGG ID":"C16356","MS1 Composite Spectrum":"(391.1109, 139698.02)(392.1134, 24189.63)(393.1155, 3919.01)(195.0528, 357801.8)(196.0554, 30552.48)(197.0575, 3269.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O3","Frequency":"12","HMP ID":"HMDB11103","LMP ID":""},{"Metabolite":"11S-hydroxy-hexadecanoic acid -11.607917","Annotations":"11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=64.91, db=64.91, METLIN ID=35622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11S-hydroxy-hexadecanoic acid -11.607917","Ionization mode":"-","Mass":"272.2343","Retention Time":"11.607917","Score":"64.91","KEGG ID":"","MS1 Composite Spectrum":"(271.2271, 4308.07)(272.2311, 1311.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"17,20-dimethyl Prostaglandin F1? +12.982751","Annotations":"17,20-dimethyl Prostaglandin F1? [ C22 H40 O5, overall=47.51, db=47.51, METLIN ID=45618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17,20-dimethyl Prostaglandin F1? +12.982751","Ionization mode":"+","Mass":"384.2884","Retention Time":"12.982751","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(407.2766, 3268.2)(402.323, 2452.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H40 O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dihydroxy-6,7-Dichloroquinoxaline","Annotations":"2,3-Dihydroxy-6,7-Dichloroquinoxaline [ C8 H4 Cl2 N2 O2, overall=49.44, db=49.44, CAS ID=25983-13-5, METLIN ID=43902 ]","CAS Number":"25983-13-5","ChEBI ID":"","Compound Name":"2,3-Dihydroxy-6,7-Dichloroquinoxaline","Ionization mode":"-","Mass":"229.9673","Retention Time":"0.81333333","Score":"49.44","KEGG ID":"","MS1 Composite Spectrum":"(228.9601, 29075.63)(229.9615, 2719.51)(230.9587, 1257.0)(274.9643, 819.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 Cl2 N2 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Dichloro-3-oxoadipate -0.83158326","Annotations":"2,4-Dichloro-3-oxoadipate [ C6 H6 Cl2 O5, overall=60.10, db=60.10, KEGG ID=C18244, METLIN ID=72090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Dichloro-3-oxoadipate -0.83158326","Ionization mode":"-","Mass":"273.966","Retention Time":"0.83158326","Score":"60.1","KEGG ID":"C18244","MS1 Composite Spectrum":"(272.9587, 165902.22)(273.9597, 52030.56)(274.9571, 49065.48)(275.9589, 8497.05)(276.9559, 4246.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 Cl2 O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.920082","Annotations":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=68.56, db=68.56, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.920082","Ionization mode":"+","Mass":"404.2567","Retention Time":"12.920082","Score":"68.56","KEGG ID":"","MS1 Composite Spectrum":"(427.2466, 5169.29)(428.2499, 1662.16)(429.2532, 1520.08)(422.2907, 2356.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol","Annotations":"24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol [ C23 H40 O5, overall=99.14, db=99.14, Lipid ID=LMST04060001, METLIN ID=84906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol","Ionization mode":"+","Mass":"396.2876","Retention Time":"12.294083","Score":"99.14","KEGG ID":"","MS1 Composite Spectrum":"(419.2753, 1718.14)(397.2969, 4202.15)(398.3032, 1771.19)(414.321, 37384.94)(415.3242, 9771.73)(416.3266, 1911.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O5","Frequency":"12","HMP ID":"","LMP ID":"LMST04060001"},{"Metabolite":"2'-Deoxymugineic acid","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=97.62, db=97.62, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ]","CAS Number":"74235-24-8","ChEBI ID":"","Compound Name":"2'-Deoxymugineic acid","Ionization mode":"+","Mass":"304.1278","Retention Time":"1.0765833","Score":"97.62","KEGG ID":"C15485","MS1 Composite Spectrum":"(305.135, 212074.86)(306.1381, 33522.16)(307.14, 6620.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxyfelbamate","Annotations":"2-Hydroxyfelbamate [ C11 H14 N2 O5, overall=84.60, db=84.60, CAS ID=109482-32-8, KEGG ID=C16582, METLIN ID=2655 ]","CAS Number":"109482-32-8","ChEBI ID":"","Compound Name":"2-Hydroxyfelbamate","Ionization mode":"+","Mass":"254.0911","Retention Time":"1.1263334","Score":"84.6","KEGG ID":"C16582","MS1 Composite Spectrum":"(255.0981, 117266.07)(256.1013, 17042.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.622834","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=80.38, db=80.38, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.622834","Ionization mode":"+","Mass":"390.2774","Retention Time":"10.622834","Score":"80.38","KEGG ID":"C11637","MS1 Composite Spectrum":"(413.2662, 82554.83)(414.2701, 21513.25)(803.5422, 8875.77)(804.5469, 4368.55)(805.5586, 112300.06)(408.3116, 434411.56)(409.3143, 123908.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"395.753@0.8863332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"395.753@0.8863332","Ionization mode":"-","Mass":"395.753","Retention Time":"0.8863332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(790.5013, 3151.98)(850.5127, 3652.99)(836.5001, 3194.91)(837.5039, 1662.57)(838.4874, 5346.5)(394.7463, 11975.36)(440.7557, 879.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +1.7176666","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=99.43, db=99.43, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal +1.7176666","Ionization mode":"+","Mass":"115.0634","Retention Time":"1.7176666","Score":"99.43","KEGG ID":"C18170","MS1 Composite Spectrum":"(138.0527, 28880.77)(139.0556, 1025.06)(253.1167, 12072.68)(254.1215, 2190.63)(116.0708, 541884.8)(117.0739, 34582.2)(118.0829, 2370.8)(231.1348, 14277.08)(232.1407, 1608.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"3-maleylpyruvic acid","Annotations":"3-maleylpyruvic acid [ C7 H6 O6, overall=44.12, db=44.12, Lipid ID=LMFA01170065, KEGG ID=C02167, METLIN ID=45909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-maleylpyruvic acid","Ionization mode":"-","Mass":"232.0196","Retention Time":"0.9639167","Score":"44.12","KEGG ID":"C02167","MS1 Composite Spectrum":"(231.0138, 8657.85)(291.0234, 8126.03)(277.013, 7097.79)(278.0155, 664.01)(279.015, 585.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O6","Frequency":"12","HMP ID":"","LMP ID":"LMFA01170065"},{"Metabolite":"4-Heptyloxyphenol +13.204749","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=84.35, db=84.35, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +13.204749","Ionization mode":"+","Mass":"225.1734","Retention Time":"13.204749","Score":"84.35","KEGG ID":"C14236","MS1 Composite Spectrum":"(208.1702, 4017.13)(226.1807, 35013.72)(227.1838, 5970.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"4-methylthiazole-5-acetic-acid","Annotations":"4-methylthiazole-5-acetic-acid [ C6 H7 N O2 S, overall=36.98, db=36.98, CAS ID=5255-33-4, METLIN ID=1877 ]","CAS Number":"5255-33-4","ChEBI ID":"","Compound Name":"4-methylthiazole-5-acetic-acid","Ionization mode":"-","Mass":"157.0213","Retention Time":"0.96258336","Score":"36.98","KEGG ID":"","MS1 Composite Spectrum":"(359.0406, 1679.17)(360.0392, 832.98)(361.0357, 1490.27)(156.0152, 6697.16)(216.0379, 2943.2)(202.0194, 33723.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O2 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"509.63@0.89350003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"509.63@0.89350003","Ionization mode":"-","Mass":"509.63","Retention Time":"0.89350003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1018.2478, 2340.01)(1019.2643, 1402.82)(1020.2554, 2130.95)(508.6223, 9089.59)(509.6204, 3362.48)(510.6186, 4689.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"526.655@6.526417","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"526.655@6.526417","Ionization mode":"+","Mass":"526.655","Retention Time":"6.526417","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(527.6627, 256927.8)(528.6652, 35307.8)(529.6608, 1159.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxydopamine","Annotations":"5-Hydroxydopamine [ C8 H11 N O3, overall=79.55, db=79.55, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ]","CAS Number":"4/4/1927","ChEBI ID":"","Compound Name":"5-Hydroxydopamine","Ionization mode":"+","Mass":"169.0747","Retention Time":"1.2087501","Score":"79.55","KEGG ID":"","MS1 Composite Spectrum":"(170.082, 39646.16)(171.0843, 5020.05)(187.1082, 4872.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O3","Frequency":"12","HMP ID":"HMDB04817","LMP ID":""},{"Metabolite":"5-Methoxytryptophan +5.630333","Annotations":"5-Methoxytryptophan [ C12 H14 N2 O3, overall=85.95, db=85.95, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ]","CAS Number":"2504-22-5","ChEBI ID":"","Compound Name":"5-Methoxytryptophan +5.630333","Ionization mode":"+","Mass":"234.1012","Retention Time":"5.630333","Score":"85.95","KEGG ID":"","MS1 Composite Spectrum":"(257.0906, 18158.73)(258.0934, 2680.89)(235.1085, 20459.97)(236.1125, 3439.75)(237.1119, 1406.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O3","Frequency":"12","HMP ID":"HMDB02339","LMP ID":""},{"Metabolite":"6,8-Dihydroxypurine -1.4388332","Annotations":"6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=86.57, db=86.57, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ]","CAS Number":"13231-00-0","ChEBI ID":"","Compound Name":"6,8-Dihydroxypurine -1.4388332","Ionization mode":"-","Mass":"152.0333","Retention Time":"1.4388332","Score":"86.57","KEGG ID":"","MS1 Composite Spectrum":"(151.0261, 60007.46)(152.0293, 4079.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2","Frequency":"12","HMP ID":"HMDB01182","LMP ID":""},{"Metabolite":"629.7524@0.9179168","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"629.7524@0.9179168","Ionization mode":"-","Mass":"629.7524","Retention Time":"0.9179168","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(628.7448, 3345.22)(629.7456, 1746.91)(630.7428, 1493.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"777.2061@13.867415","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"777.2061@13.867415","Ionization mode":"+","Mass":"777.2061","Retention Time":"13.867415","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(778.2129, 3922.56)(779.2116, 3133.87)(780.2089, 2254.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"9,12-dioxo-dodecanoic acid","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=83.21, db=83.21, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid","Ionization mode":"+","Mass":"228.1368","Retention Time":"5.4234996","Score":"83.21","KEGG ID":"","MS1 Composite Spectrum":"(211.1337, 21544.15)(212.1362, 2602.62)(251.126, 16873.1)(252.132, 3392.52)(229.1441, 17707.64)(230.1464, 3933.33)(246.1732, 3947.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"12","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"Acinoside","Annotations":"Acinoside [ C28 H34 O14, overall=57.25, db=57.25, Lipid ID=LMPK12140338, METLIN ID=52822 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acinoside","Ionization mode":"+","Mass":"594.1947","Retention Time":"13.153501","Score":"57.25","KEGG ID":"","MS1 Composite Spectrum":"(595.203, 6667.48)(596.205, 3989.72)(597.199, 2765.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H34 O14","Frequency":"12","HMP ID":"","LMP ID":"LMPK12140338"},{"Metabolite":"allopurinol","Annotations":"allopurinol [ C5 H4 N4 O, overall=69.17, db=69.17, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ]","CAS Number":"315-30-0","ChEBI ID":"","Compound Name":"allopurinol","Ionization mode":"+","Mass":"136.0384","Retention Time":"1.40075","Score":"69.17","KEGG ID":"C06816","MS1 Composite Spectrum":"(159.028, 30433.74)(160.0305, 2000.19)(295.0665, 10719.08)(137.0458, 238377.98)(138.0488, 15596.29)(139.0505, 205948.08)(140.0538, 15044.05)(273.0856, 7127.97)(274.0973, 2709.25)(275.0886, 8952.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Allyxycarb -6.6863327","Annotations":"Allyxycarb [ C16 H22 N2 O2, overall=95.95, db=95.95, CAS ID=6392-46-7, KEGG ID=C18947, METLIN ID=72707 ]","CAS Number":"6392-46-7","ChEBI ID":"","Compound Name":"Allyxycarb -6.6863327","Ionization mode":"-","Mass":"320.1726","Retention Time":"6.6863327","Score":"95.95","KEGG ID":"C18947","MS1 Composite Spectrum":"(319.1653, 48067.51)(320.1686, 9000.05)(321.1703, 1280.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Alteichin -1.3896666","Annotations":"Alteichin [ C20 H14 O6, overall=67.62, db=67.62, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ]","CAS Number":"88899-62-1","ChEBI ID":"","Compound Name":"Alteichin -1.3896666","Ionization mode":"-","Mass":"350.0771","Retention Time":"1.3896666","Score":"67.62","KEGG ID":"C10295","MS1 Composite Spectrum":"(349.07, 28189.76)(350.0733, 4126.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Amino acid(Arg-)","Annotations":"Amino acid(Arg-) [ C6 H14 N4 O2, overall=93.97, db=93.97, KEGG ID=C02385, METLIN ID=63425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Amino acid(Arg-)","Ionization mode":"+","Mass":"174.1124","Retention Time":"0.921","Score":"93.97","KEGG ID":"C02385","MS1 Composite Spectrum":"(197.1011, 13121.85)(175.1195, 879917.9)(176.1194, 68105.37)(177.1234, 6394.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N4 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=52.29, db=52.29, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe","Ionization mode":"+","Mass":"608.3202","Retention Time":"7.3805003","Score":"52.29","KEGG ID":"","MS1 Composite Spectrum":"(631.3113, 3365.34)(609.3275, 6173.19)(610.3303, 2757.3)(611.3432, 4063.43)(612.3445, 1144.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H18 Cl3 N4 O10","Annotations":"[ C10 H18 Cl3 N4 O10, overall=49.49, db=0.00, mfg=98.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H18 Cl3 N4 O10","Ionization mode":"-","Mass":"459.0088","Retention Time":"5.02825","Score":"49.49","KEGG ID":"","MS1 Composite Spectrum":"(458.0015, 91192.64)(459.0047, 13760.56)(459.9988, 90768.38)(461.0018, 12457.21)(461.9963, 28591.35)(462.9993, 4269.92)(463.9973, 3564.55)(504.0059, 1522.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 Cl3 N4 O10","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H9 N5 +1.1986667","Annotations":"[ C10 H9 N5, overall=38.97, db=0.00, mfg=77.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H9 N5 +1.1986667","Ionization mode":"+","Mass":"199.0853","Retention Time":"1.1986667","Score":"38.97","KEGG ID":"","MS1 Composite Spectrum":"(200.0926, 14250.24)(201.0902, 2954.21)(202.0836, 1843.82)(217.119, 7561.15)(218.1274, 1065.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H11 N5 O +1.0155","Annotations":"[ C11 H11 N5 O, overall=35.33, db=0.00, mfg=70.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H11 N5 O +1.0155","Ionization mode":"+","Mass":"229.0959","Retention Time":"1.0155","Score":"35.33","KEGG ID":"","MS1 Composite Spectrum":"(230.1032, 56711.21)(231.1041, 11891.62)(247.1293, 2406.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 Cl2 N3 O7 S2","Annotations":"[ C12 H2 Cl2 N3 O7 S2, overall=44.58, db=0.00, mfg=89.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 Cl2 N3 O7 S2","Ionization mode":"-","Mass":"433.8711","Retention Time":"0.87425","Score":"44.58","KEGG ID":"","MS1 Composite Spectrum":"(432.8635, 46233.14)(433.8673, 2978.36)(434.8611, 27905.33)(435.864, 2103.72)(436.8573, 6683.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 Cl2 N3 O7 S2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H24 O4","Annotations":"[ C12 H24 O4, overall=23.34, db=0.00, mfg=46.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H24 O4","Ionization mode":"+","Mass":"232.1683","Retention Time":"9.325","Score":"23.34","KEGG ID":"","MS1 Composite Spectrum":"(255.1575, 4567.82)(233.1752, 2355.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H Cl N O3 S5","Annotations":"[ C13 H Cl N O3 S5, overall=33.47, db=0.00, mfg=66.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H Cl N O3 S5","Ionization mode":"-","Mass":"413.8271","Retention Time":"0.9066667","Score":"33.47","KEGG ID":"","MS1 Composite Spectrum":"(412.8204, 5835.81)(413.8218, 1786.38)(414.8085, 2887.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H Cl N O3 S5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H22 N4 O","Annotations":"[ C13 H22 N4 O, overall=41.96, db=0.00, mfg=83.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H22 N4 O","Ionization mode":"+","Mass":"250.1785","Retention Time":"5.9961667","Score":"41.96","KEGG ID":"","MS1 Composite Spectrum":"(273.1673, 1377.66)(251.186, 16876.37)(252.1888, 3083.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H3 N3","Annotations":"[ C13 H3 N3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H3 N3","Ionization mode":"-","Mass":"201.0324","Retention Time":"0.96158344","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(200.0254, 2638.96)(260.0421, 5752.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H3 N3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H6 N5 O16","Annotations":"[ C15 H6 N5 O16, overall=44.76, db=0.00, mfg=89.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H6 N5 O16","Ionization mode":"+","Mass":"511.9803","Retention Time":"6.4839997","Score":"44.76","KEGG ID":"","MS1 Composite Spectrum":"(512.9873, 243719.94)(513.9898, 34564.33)(514.9892, 1317.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H6 N5 O16","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H31 N O","Annotations":"[ C16 H31 N O, overall=23.55, db=0.00, mfg=47.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H31 N O","Ionization mode":"+","Mass":"253.2416","Retention Time":"12.374416","Score":"23.55","KEGG ID":"","MS1 Composite Spectrum":"(276.2323, 2740.28)(254.2482, 6171.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 N O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H37 N16 O5","Annotations":"[ C16 H37 N16 O5, overall=39.74, db=0.00, mfg=79.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H37 N16 O5","Ionization mode":"+","Mass":"533.3119","Retention Time":"12.360084","Score":"39.74","KEGG ID":"","MS1 Composite Spectrum":"(551.3459, 10726.51)(552.3486, 2856.9)(1084.656, 3415.86)(1085.6566, 2324.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H37 N16 O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H2 Cl2 O11 S5","Annotations":"[ C17 H2 Cl2 O11 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 Cl2 O11 S5","Ionization mode":"+","Mass":"611.7627","Retention Time":"0.8863333","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(594.7598, 9732.05)(612.765, 9883.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 Cl2 O11 S5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O4","Annotations":"[ C17 H24 N2 O4, overall=49.03, db=0.00, mfg=98.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O4","Ionization mode":"+","Mass":"320.1736","Retention Time":"6.7030005","Score":"49.03","KEGG ID":"","MS1 Composite Spectrum":"(343.1631, 28258.4)(344.1669, 5532.84)(663.3365, 5660.26)(664.3384, 2208.97)(321.1814, 129767.55)(322.1845, 25589.09)(323.1876, 5717.44)(641.3538, 3040.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H27 N O4","Annotations":"[ C18 H27 N O4, overall=42.71, db=0.00, mfg=85.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H27 N O4","Ionization mode":"+","Mass":"321.1943","Retention Time":"11.40875","Score":"42.71","KEGG ID":"","MS1 Composite Spectrum":"(344.1844, 1983.76)(322.2014, 30973.5)(323.2069, 5951.84)(324.2134, 1756.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H35 N15 O3","Annotations":"[ C20 H35 N15 O3, overall=41.06, db=0.00, mfg=82.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H35 N15 O3","Ionization mode":"+","Mass":"533.3043","Retention Time":"5.3040833","Score":"41.06","KEGG ID":"","MS1 Composite Spectrum":"(534.3121, 14091.3)(535.3137, 3424.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H35 N15 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H50 N16 O4","Annotations":"[ C20 H50 N16 O4, overall=40.52, db=0.00, mfg=81.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H50 N16 O4","Ionization mode":"+","Mass":"578.4194","Retention Time":"13.654083","Score":"40.52","KEGG ID":"","MS1 Composite Spectrum":"(579.4266, 6845.12)(580.4299, 1835.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H50 N16 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H49 N2 O18","Annotations":"[ C22 H49 N2 O18, overall=46.74, db=0.00, mfg=93.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H49 N2 O18","Ionization mode":"+","Mass":"629.2991","Retention Time":"3.4316666","Score":"46.74","KEGG ID":"","MS1 Composite Spectrum":"(630.3064, 112857.07)(631.3094, 27081.0)(632.3156, 9168.41)(633.3205, 1725.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H49 N2 O18","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H42 N23","Annotations":"[ C24 H42 N23, overall=37.37, db=0.00, mfg=74.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H42 N23","Ionization mode":"+","Mass":"652.4001","Retention Time":"11.574416","Score":"37.37","KEGG ID":"","MS1 Composite Spectrum":"(653.4059, 5292.99)(654.4089, 2112.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H42 N23","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H54 N23 O","Annotations":"[ C24 H54 N23 O, overall=36.28, db=0.00, mfg=72.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H54 N23 O","Ionization mode":"+","Mass":"680.4877","Retention Time":"14.364251","Score":"36.28","KEGG ID":"","MS1 Composite Spectrum":"(681.4942, 6442.39)(682.4998, 2395.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H54 N23 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H33 N3 O6","Annotations":"[ C25 H33 N3 O6, overall=48.88, db=0.00, mfg=97.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H33 N3 O6","Ionization mode":"+","Mass":"471.237","Retention Time":"6.7221675","Score":"48.88","KEGG ID":"","MS1 Composite Spectrum":"(494.2266, 11580.21)(495.2308, 3490.29)(472.2446, 37727.52)(473.2473, 10059.6)(474.2532, 2036.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H33 N3 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H55 N8 O10","Annotations":"[ C27 H55 N8 O10, overall=49.12, db=0.00, mfg=98.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H55 N8 O10","Ionization mode":"+","Mass":"651.4048","Retention Time":"5.707417","Score":"49.12","KEGG ID":"","MS1 Composite Spectrum":"(652.4121, 306713.78)(653.415, 94271.2)(654.4171, 23805.61)(655.419, 4338.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H55 N8 O10","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H52 N12 O2","Annotations":"[ C29 H52 N12 O2, overall=37.13, db=0.00, mfg=74.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H52 N12 O2","Ionization mode":"+","Mass":"600.4344","Retention Time":"13.635334","Score":"37.13","KEGG ID":"","MS1 Composite Spectrum":"(601.4417, 6281.05)(602.4421, 2376.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H52 N12 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H56 N3 S5","Annotations":"[ C29 H56 N3 S5, overall=38.61, db=0.00, mfg=77.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H56 N3 S5","Ionization mode":"+","Mass":"606.3056","Retention Time":"7.255333","Score":"38.61","KEGG ID":"","MS1 Composite Spectrum":"(629.2961, 1912.07)(607.312, 7746.45)(608.3145, 2968.9)(609.3241, 2537.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H56 N3 S5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H58 N8 O6","Annotations":"[ C29 H58 N8 O6, overall=37.71, db=0.00, mfg=75.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H58 N8 O6","Ionization mode":"+","Mass":"614.4489","Retention Time":"14.416","Score":"37.71","KEGG ID":"","MS1 Composite Spectrum":"(615.4561, 8339.19)(616.4593, 2536.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H58 N8 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H4 O5 S3","Annotations":"[ C3 H4 O5 S3, overall=38.02, db=0.00, mfg=76.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H4 O5 S3","Ionization mode":"-","Mass":"215.9211","Retention Time":"0.9076666","Score":"38.02","KEGG ID":"","MS1 Composite Spectrum":"(430.8339, 9279.15)(431.8338, 3011.02)(432.8309, 2774.46)(214.9141, 12865.43)(215.9136, 1657.2)(216.9132, 1844.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H4 O5 S3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H9 N S2","Annotations":"[ C3 H9 N S2, overall=30.14, db=0.00, mfg=60.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H9 N S2","Ionization mode":"+","Mass":"123.0171","Retention Time":"0.8359167","Score":"30.14","KEGG ID":"","MS1 Composite Spectrum":"(124.0248, 393862.72)(125.0261, 67007.13)(141.0512, 3882.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H9 N S2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H56 N15 O2","Annotations":"[ C30 H56 N15 O2, overall=37.53, db=0.00, mfg=75.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H56 N15 O2","Ionization mode":"+","Mass":"658.4755","Retention Time":"14.380166","Score":"37.53","KEGG ID":"","MS1 Composite Spectrum":"(659.4822, 7143.37)(660.4855, 2470.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H56 N15 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H67 N10 O4","Annotations":"[ C31 H67 N10 O4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H67 N10 O4","Ionization mode":"+","Mass":"643.5377","Retention Time":"0.89908344","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(666.5239, 13306.71)(1310.0685, 7953.47)(1305.1187, 3192.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H67 N10 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H40 N6 O2","Annotations":"[ C36 H40 N6 O2, overall=37.13, db=0.00, mfg=74.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H40 N6 O2","Ionization mode":"+","Mass":"588.3195","Retention Time":"12.846584","Score":"37.13","KEGG ID":"","MS1 Composite Spectrum":"(589.3283, 11167.16)(590.3309, 4486.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H40 N6 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H72 Cl O11 S2","Annotations":"[ C38 H72 Cl O11 S2, overall=33.58, db=0.00, mfg=67.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H72 Cl O11 S2","Ionization mode":"-","Mass":"803.4202","Retention Time":"0.89133334","Score":"33.58","KEGG ID":"","MS1 Composite Spectrum":"(802.4121, 11224.68)(803.4195, 6890.51)(804.4094, 7556.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H72 Cl O11 S2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H80 Cl N9 O S","Annotations":"[ C38 H80 Cl N9 O S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H80 Cl N9 O S","Ionization mode":"+","Mass":"745.589","Retention Time":"13.735416","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(768.5788, 16879.85)(746.5965, 29638.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H80 Cl N9 O S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H47 N8 O","Annotations":"[ C39 H47 N8 O, overall=32.35, db=0.00, mfg=64.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H47 N8 O","Ionization mode":"+","Mass":"643.3878","Retention Time":"12.531917","Score":"32.35","KEGG ID":"","MS1 Composite Spectrum":"(644.3939, 3760.02)(645.398, 2100.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H47 N8 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H5 O S","Annotations":"[ C4 H5 O S, overall=23.75, db=0.00, mfg=47.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H5 O S","Ionization mode":"+","Mass":"101.0055","Retention Time":"0.81850004","Score":"23.75","KEGG ID":"","MS1 Composite Spectrum":"(102.0128, 6138.43)(119.0398, 10557.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 O S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H40 N2 O4","Annotations":"[ C42 H40 N2 O4, overall=31.14, db=0.00, mfg=62.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H40 N2 O4","Ionization mode":"+","Mass":"636.2977","Retention Time":"13.449332","Score":"31.14","KEGG ID":"","MS1 Composite Spectrum":"(659.2867, 2802.42)(637.3053, 1271.95)(654.3317, 5606.95)(655.3373, 3127.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H40 N2 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H61 N O8","Annotations":"[ C44 H61 N O8, overall=47.45, db=0.00, mfg=94.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H61 N O8","Ionization mode":"+","Mass":"731.4395","Retention Time":"12.502334","Score":"47.45","KEGG ID":"","MS1 Composite Spectrum":"(732.4474, 7948.83)(733.4506, 3774.66)(734.4533, 1416.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H61 N O8","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H75 N6 O12","Annotations":"[ C45 H75 N6 O12, overall=49.66, db=0.00, mfg=99.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H75 N6 O12","Ionization mode":"+","Mass":"891.545","Retention Time":"10.609584","Score":"49.66","KEGG ID":"","MS1 Composite Spectrum":"(892.5523, 50094.86)(893.5554, 26072.42)(894.5577, 8321.7)(895.5598, 1526.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H75 N6 O12","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H77 Cl N2 O10","Annotations":"[ C47 H77 Cl N2 O10, overall=49.86, db=0.00, mfg=99.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H77 Cl N2 O10","Ionization mode":"+","Mass":"864.5261","Retention Time":"10.609666","Score":"49.86","KEGG ID":"","MS1 Composite Spectrum":"(865.534, 90933.9)(866.537, 47643.84)(867.5345, 42110.12)(868.5357, 18317.17)(869.5362, 5321.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H77 Cl N2 O10","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H2 N S2","Annotations":"[ C5 H2 N S2, overall=22.52, db=0.00, mfg=45.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H2 N S2","Ionization mode":"+","Mass":"139.9623","Retention Time":"0.8856666","Score":"22.52","KEGG ID":"","MS1 Composite Spectrum":"(162.9514, 9987.06)(302.9129, 4780.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H2 N S2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C53 H79 N6 O","Annotations":"[ C53 H79 N6 O, overall=30.42, db=0.00, mfg=60.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C53 H79 N6 O","Ionization mode":"+","Mass":"815.6361","Retention Time":"14.640083","Score":"30.42","KEGG ID":"","MS1 Composite Spectrum":"(816.6395, 2782.05)(817.6421, 1957.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H79 N6 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 Cl O11 S","Annotations":"[ C8 H5 Cl O11 S, overall=46.74, db=0.00, mfg=93.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 Cl O11 S","Ionization mode":"+","Mass":"343.9234","Retention Time":"0.8810833","Score":"46.74","KEGG ID":"","MS1 Composite Spectrum":"(366.9132, 55009.23)(367.9169, 3411.88)(368.9097, 18742.33)(710.8292, 9710.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl O11 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 N O2 S4","Annotations":"[ C9 H8 N O2 S4, overall=42.57, db=0.00, mfg=85.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 N O2 S4","Ionization mode":"-","Mass":"289.9435","Retention Time":"0.82933336","Score":"42.57","KEGG ID":"","MS1 Composite Spectrum":"(288.9361, 65447.97)(289.939, 13388.32)(290.9352, 11767.6)(291.941, 1175.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N O2 S4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"cyclandelate -10.770583","Annotations":"cyclandelate [ C17 H24 O3, overall=76.09, db=76.09, CAS ID=456-59-7, METLIN ID=3970 ]","CAS Number":"456-59-7","ChEBI ID":"","Compound Name":"cyclandelate -10.770583","Ionization mode":"-","Mass":"276.172","Retention Time":"10.770583","Score":"76.09","KEGG ID":"","MS1 Composite Spectrum":"(275.1647, 4225.05)(276.1688, 1070.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Demeton-S-methyl","Annotations":"Demeton-S-methyl [ C6 H15 O3 P S2, overall=32.59, db=32.59, CAS ID=919-86-8, KEGG ID=C18655, METLIN ID=72441 ]","CAS Number":"919-86-8","ChEBI ID":"","Compound Name":"Demeton-S-methyl","Ionization mode":"-","Mass":"230.0224","Retention Time":"0.9629167","Score":"32.59","KEGG ID":"C18655","MS1 Composite Spectrum":"(229.0175, 2327.16)(289.0359, 9471.81)(275.0151, 8768.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 O3 P S2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol","Annotations":"Diethylene glycol [ C4 H10 O3, overall=87.65, db=87.65, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol","Ionization mode":"+","Mass":"106.063","Retention Time":"1.6365832","Score":"87.65","KEGG ID":"C14689","MS1 Composite Spectrum":"(89.0597, 4255.95)(129.0526, 16857.54)(130.0519, 3800.49)(107.0702, 52762.33)(108.0736, 2683.68)(124.0969, 64863.55)(125.1003, 3370.12)(213.1277, 1595.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"dihydro-?-ergocryptine","Annotations":"dihydro-?-ergocryptine [ C32 H43 N5 O5, overall=51.34, db=51.34, CAS ID=, METLIN ID=4043 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dihydro-?-ergocryptine","Ionization mode":"+","Mass":"577.3308","Retention Time":"5.445833","Score":"51.34","KEGG ID":"","MS1 Composite Spectrum":"(578.3375, 11220.66)(579.3413, 3052.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H43 N5 O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"DL-Serine","Annotations":"DL-Serine [ C3 H7 N O3, overall=47.50, db=47.50, CAS ID=302-84-1, KEGG ID=C00716, METLIN ID=65527 ]","CAS Number":"302-84-1","ChEBI ID":"","Compound Name":"DL-Serine","Ionization mode":"+","Mass":"105.0426","Retention Time":"0.9145834","Score":"47.5","KEGG ID":"C00716","MS1 Composite Spectrum":"(88.0393, 2897.89)(128.0317, 7746.18)(106.05, 27683.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 N O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.689999","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=67.36, db=67.36, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.689999","Ionization mode":"+","Mass":"414.2041","Retention Time":"10.689999","Score":"67.36","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1936, 3531.24)(438.1986, 1308.17)(415.2116, 3936.27)(416.2147, 1519.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine +1.6102499","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=78.22, db=78.22, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +1.6102499","Ionization mode":"+","Mass":"173.106","Retention Time":"1.6102499","Score":"78.22","KEGG ID":"","MS1 Composite Spectrum":"(196.0986, 9149.39)(197.0984, 3440.63)(174.1126, 22623.16)(175.1145, 3165.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"12","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"His Pro","Annotations":"His Pro [ C11 H16 N4 O3, overall=68.02, db=68.02, METLIN ID=23935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro","Ionization mode":"+","Mass":"252.1216","Retention Time":"3.988","Score":"68.02","KEGG ID":"","MS1 Composite Spectrum":"(253.129, 6337.07)(254.1383, 1429.61)(255.134, 3545.38)(270.1553, 8828.7)(271.1614, 1863.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyatrazine","Annotations":"Hydroxyatrazine [ C8 H15 N5 O, overall=94.49, db=94.49, CAS ID=2163-68-0, KEGG ID=C06552, METLIN ID=66427 ]","CAS Number":"2163-68-0","ChEBI ID":"","Compound Name":"Hydroxyatrazine","Ionization mode":"+","Mass":"219.1126","Retention Time":"2.71575","Score":"94.49","KEGG ID":"C06552","MS1 Composite Spectrum":"(220.1161, 268664.84)(221.1197, 32953.26)(222.1181, 1815.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N5 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=98.77, db=98.77, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin","Ionization mode":"+","Mass":"590.3109","Retention Time":"6.9002495","Score":"98.77","KEGG ID":"C05794","MS1 Composite Spectrum":"(1203.605, 1328.24)(591.3182, 95393.73)(592.3214, 37302.73)(593.3244, 8436.96)(1181.6239, 4862.24)(1182.627, 3967.53)(1183.6383, 2098.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"12","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- +1.9420003","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=99.45, db=99.45, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- +1.9420003","Ionization mode":"+","Mass":"131.0949","Retention Time":"1.9420003","Score":"99.45","KEGG ID":"","MS1 Composite Spectrum":"(154.0845, 3020.21)(132.1021, 176895.38)(133.1052, 12631.16)(134.1125, 1333.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=48.39, db=48.39, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine","Ionization mode":"+","Mass":"195.0908","Retention Time":"1.38125","Score":"48.39","KEGG ID":"C18622","MS1 Composite Spectrum":"(413.176, 1569.0)(196.0982, 13821.96)(197.0972, 4541.33)(213.1244, 15273.73)(214.1186, 4350.21)(391.1904, 1465.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Linoleamide","Annotations":"Linoleamide [ C18 H33 N O, overall=29.39, db=29.39, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Linoleamide","Ionization mode":"+","Mass":"279.2566","Retention Time":"12.563416","Score":"29.39","KEGG ID":"","MS1 Composite Spectrum":"(302.2455, 2670.8)(280.2645, 6422.4)(281.2569, 3304.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O","Frequency":"12","HMP ID":"","LMP ID":"LMFA08010008"},{"Metabolite":"L-isoleucyl-L-proline +4.1059165","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=84.35, db=84.35, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +4.1059165","Ionization mode":"+","Mass":"228.1482","Retention Time":"4.1059165","Score":"84.35","KEGG ID":"","MS1 Composite Spectrum":"(251.1369, 2710.72)(229.1555, 153253.45)(230.1586, 19576.93)(457.2992, 1721.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"12","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"LY255283 +11.94","Annotations":"LY255283 [ C19 H28 N4 O3, overall=73.55, db=73.55, CAS ID=117690-79-6, METLIN ID=63069 ]","CAS Number":"117690-79-6","ChEBI ID":"","Compound Name":"LY255283 +11.94","Ionization mode":"+","Mass":"360.2168","Retention Time":"11.94","Score":"73.55","KEGG ID":"","MS1 Composite Spectrum":"(383.204, 5695.81)(384.2085, 1593.72)(361.2254, 2864.79)(378.2512, 1914.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Trp -9.709167","Annotations":"Lys Lys Trp [ C23 H36 N6 O4, overall=97.07, db=97.07, METLIN ID=23569 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Trp -9.709167","Ionization mode":"-","Mass":"460.2785","Retention Time":"9.709167","Score":"97.07","KEGG ID":"","MS1 Composite Spectrum":"(459.2715, 17109.93)(460.275, 4423.26)(461.2784, 864.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N6 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Macaflavone II","Annotations":"Macaflavone II [ C26 H26 O6, overall=32.31, db=32.31, Lipid ID=LMPK12111565, METLIN ID=49984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Macaflavone II","Ionization mode":"+","Mass":"434.1703","Retention Time":"6.2131658","Score":"32.31","KEGG ID":"","MS1 Composite Spectrum":"(457.1594, 3682.72)(452.2045, 2079.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 O6","Frequency":"12","HMP ID":"","LMP ID":"LMPK12111565"},{"Metabolite":"Metipranolol","Annotations":"Metipranolol [ C17 H27 N O4, overall=49.66, db=49.66, CAS ID=22664-55-7, KEGG ID=C07915, METLIN ID=66765 ]","CAS Number":"22664-55-7","ChEBI ID":"","Compound Name":"Metipranolol","Ionization mode":"+","Mass":"309.1959","Retention Time":"11.418584","Score":"49.66","KEGG ID":"C07915","MS1 Composite Spectrum":"(310.2026, 6325.01)(311.2072, 2589.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Myxochelin B","Annotations":"Myxochelin B [ C20 H25 N3 O6, overall=79.17, db=79.17, KEGG ID=C12221, METLIN ID=69372 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myxochelin B","Ionization mode":"-","Mass":"449.1801","Retention Time":"10.016666","Score":"79.17","KEGG ID":"C12221","MS1 Composite Spectrum":"(448.1727, 4118.0)(449.1738, 955.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 N3 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=45.61, db=45.61, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate","Ionization mode":"+","Mass":"203.0804","Retention Time":"3.1592503","Score":"45.61","KEGG ID":"C12986","MS1 Composite Spectrum":"(226.0705, 3189.41)(204.0873, 8967.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Neoilludin A +6.2085004","Annotations":"Neoilludin A [ C15 H22 O6, overall=71.42, db=71.42, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A +6.2085004","Ionization mode":"+","Mass":"298.1436","Retention Time":"6.2085004","Score":"71.42","KEGG ID":"C19956","MS1 Composite Spectrum":"(281.14, 2093.95)(321.1326, 12803.42)(322.1363, 2644.35)(299.1503, 6604.97)(316.1761, 1829.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Neolinderatone +12.375583","Annotations":"Neolinderatone [ C35 H44 O4, overall=57.76, db=57.76, Lipid ID=LMPK12140211, METLIN ID=52700 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neolinderatone +12.375583","Ionization mode":"+","Mass":"511.299","Retention Time":"12.375583","Score":"57.76","KEGG ID":"","MS1 Composite Spectrum":"(529.3335, 8078.35)(530.3367, 1898.24)(1040.6299, 4546.01)(1041.6339, 3417.15)(1042.6371, 1397.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 O4","Frequency":"12","HMP ID":"","LMP ID":"LMPK12140211"},{"Metabolite":"N-Methylanthranilic Acid","Annotations":"N-Methylanthranilic Acid [ C8 H9 N O2, overall=86.46, db=86.46, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ]","CAS Number":"119-68-6","ChEBI ID":"","Compound Name":"N-Methylanthranilic Acid","Ionization mode":"+","Mass":"151.0637","Retention Time":"1.0490001","Score":"86.46","KEGG ID":"C03005","MS1 Composite Spectrum":"(325.1192, 1775.34)(152.0706, 15079.19)(153.0739, 2126.16)(169.0975, 122531.83)(170.1008, 12617.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosoguvacoline","Annotations":"N-Nitrosoguvacoline [ C7 H10 N2 O3, overall=83.66, db=83.66, CAS ID=55557-02-3, KEGG ID=C19482, METLIN ID=73176 ]","CAS Number":"55557-02-3","ChEBI ID":"","Compound Name":"N-Nitrosoguvacoline","Ionization mode":"+","Mass":"170.0697","Retention Time":"1.0978334","Score":"83.66","KEGG ID":"C19482","MS1 Composite Spectrum":"(193.0587, 4734.04)(171.0773, 425232.16)(172.08, 37920.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"N-oleoyl glutamine -13.7211685","Annotations":"N-oleoyl glutamine [ C23 H42 N2 O4, overall=50.46, db=50.46, Lipid ID=LMFA08020128, METLIN ID=75510 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl glutamine -13.7211685","Ionization mode":"-","Mass":"456.3248","Retention Time":"13.7211685","Score":"50.46","KEGG ID":"","MS1 Composite Spectrum":"(455.3167, 4177.37)(456.3075, 2220.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H42 N2 O4","Frequency":"12","HMP ID":"","LMP ID":"LMFA08020128"},{"Metabolite":"N-stearoyl tyrosine","Annotations":"N-stearoyl tyrosine [ C27 H45 N O4, overall=99.28, db=99.28, Lipid ID=LMFA08020100, METLIN ID=75482 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl tyrosine","Ionization mode":"+","Mass":"447.3349","Retention Time":"6.643334","Score":"99.28","KEGG ID":"","MS1 Composite Spectrum":"(448.3421, 60242.73)(449.3451, 18616.76)(450.347, 3477.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 N O4","Frequency":"12","HMP ID":"","LMP ID":"LMFA08020100"},{"Metabolite":"Otonecine","Annotations":"Otonecine [ C9 H15 N O3, overall=46.19, db=46.19, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine","Ionization mode":"+","Mass":"185.1061","Retention Time":"1.6239165","Score":"46.19","KEGG ID":"C10356","MS1 Composite Spectrum":"(208.0992, 4039.16)(393.2001, 1566.38)(186.113, 21939.14)(203.1397, 13598.59)(204.1397, 2531.07)(388.247, 3181.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"PA(18:2(9Z,12Z)/12:0)","Annotations":"PA(18:2(9Z,12Z)/12:0) [ C33 H61 O8 P, overall=58.44, db=58.44, Lipid ID=LMGP10010338, METLIN ID=81504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(18:2(9Z,12Z)/12:0)","Ionization mode":"+","Mass":"638.3905","Retention Time":"12.288333","Score":"58.44","KEGG ID":"","MS1 Composite Spectrum":"(639.3969, 6649.58)(640.4005, 2951.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H61 O8 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP10010338"},{"Metabolite":"PE(O-16:0/18:3(9Z,12Z,15Z))","Annotations":"PE(O-16:0/18:3(9Z,12Z,15Z)) [ C39 H74 N O7 P, overall=48.83, db=48.83, Lipid ID=LMGP02020098, METLIN ID=77577 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(O-16:0/18:3(9Z,12Z,15Z))","Ionization mode":"+","Mass":"721.4978","Retention Time":"12.185582","Score":"48.83","KEGG ID":"","MS1 Composite Spectrum":"(722.5047, 7483.39)(723.5084, 3071.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H74 N O7 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP02020098"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z)) -10.588583","Annotations":"PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=99.29, db=99.29, Lipid ID=LMGP04020013, METLIN ID=79824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/20:2(11Z,14Z)) -10.588583","Ionization mode":"-","Mass":"806.5668","Retention Time":"10.588583","Score":"99.29","KEGG ID":"","MS1 Composite Spectrum":"(805.5595, 184114.58)(806.5627, 90021.95)(807.5656, 25949.06)(808.5703, 6899.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H81 O9 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP04020013"},{"Metabolite":"Phytuberin -14.090084","Annotations":"Phytuberin [ C17 H26 O4, overall=84.82, db=84.82, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -14.090084","Ionization mode":"-","Mass":"294.1826","Retention Time":"14.090084","Score":"84.82","KEGG ID":"C09709","MS1 Composite Spectrum":"(293.1753, 8275.62)(294.1788, 1435.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/20:4(5Z,8Z,11Z,14Z)) +12.485749","Annotations":"PI(12:0/20:4(5Z,8Z,11Z,14Z)) [ C41 H71 O13 P, overall=79.68, db=79.68, Lipid ID=LMGP06010030, METLIN ID=80052 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/20:4(5Z,8Z,11Z,14Z)) +12.485749","Ionization mode":"+","Mass":"819.492","Retention Time":"12.485749","Score":"79.68","KEGG ID":"","MS1 Composite Spectrum":"(820.5009, 11122.51)(821.5045, 5690.1)(822.506, 2036.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H71 O13 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP06010030"},{"Metabolite":"Picolinic acid","Annotations":"Picolinic acid [ C6 H5 N O2, overall=97.54, db=97.54, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ]","CAS Number":"98-98-6","ChEBI ID":"","Compound Name":"Picolinic acid","Ionization mode":"+","Mass":"123.0322","Retention Time":"1.388","Score":"97.54","KEGG ID":"C10164","MS1 Composite Spectrum":"(124.0395, 210314.16)(125.043, 16536.54)(126.0521, 2661.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Prostaglandin E2 p-benzamidophenyl ester","Annotations":"Prostaglandin E2 p-benzamidophenyl ester [ C33 H41 N O6, overall=97.63, db=97.63, CAS ID=57790-53-1, METLIN ID=45605 ]","CAS Number":"57790-53-1","ChEBI ID":"","Compound Name":"Prostaglandin E2 p-benzamidophenyl ester","Ionization mode":"+","Mass":"547.2933","Retention Time":"12.839748","Score":"97.63","KEGG ID":"","MS1 Composite Spectrum":"(548.3012, 21256.34)(549.3042, 7375.23)(550.3093, 1791.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H41 N O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"PS(18:0/0:0) +11.664083","Annotations":"PS(18:0/0:0) [ C24 H48 N O9 P, overall=80.14, db=80.14, Lipid ID=LMGP03050006, METLIN ID=78834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:0/0:0) +11.664083","Ionization mode":"+","Mass":"525.307","Retention Time":"11.664083","Score":"80.14","KEGG ID":"","MS1 Composite Spectrum":"(543.3407, 12599.22)(544.3438, 3448.8)(1068.6442, 2351.94)(1069.6504, 1862.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H48 N O9 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP03050006"},{"Metabolite":"PS(P-16:0/0:0) +11.6375","Annotations":"PS(P-16:0/0:0) [ C22 H44 N O8 P, overall=47.45, db=47.45, Lipid ID=LMGP03070003, METLIN ID=78866 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/0:0) +11.6375","Ionization mode":"+","Mass":"481.2802","Retention Time":"11.6375","Score":"47.45","KEGG ID":"","MS1 Composite Spectrum":"(499.314, 5344.93)(980.5904, 2082.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 N O8 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP03070003"},{"Metabolite":"Rishitin -13.428584","Annotations":"Rishitin [ C14 H22 O2, overall=74.14, db=74.14, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin -13.428584","Ionization mode":"-","Mass":"222.1614","Retention Time":"13.428584","Score":"74.14","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1542, 4844.21)(222.1579, 1126.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Sarcostin","Annotations":"Sarcostin [ C21 H34 O6, overall=68.01, db=68.01, CAS ID=18607-76-6, KEGG ID=C17770, METLIN ID=71890 ]","CAS Number":"18607-76-6","ChEBI ID":"","Compound Name":"Sarcostin","Ionization mode":"-","Mass":"382.2374","Retention Time":"11.893917","Score":"68.01","KEGG ID":"C17770","MS1 Composite Spectrum":"(381.2304, 5244.8)(382.2334, 1477.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Sucralose -5.0278335","Annotations":"Sucralose [ C12 H19 Cl3 O8, overall=94.70, db=94.70, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ]","CAS Number":"56038-13-2","ChEBI ID":"","Compound Name":"Sucralose -5.0278335","Ionization mode":"-","Mass":"396.0131","Retention Time":"5.0278335","Score":"94.7","KEGG ID":"C12285","MS1 Composite Spectrum":"(791.0213, 36159.91)(792.0243, 10449.45)(793.0183, 76920.6)(794.0217, 19829.5)(795.016, 60812.5)(796.0189, 16163.85)(797.0133, 28288.61)(798.0163, 8065.78)(799.0107, 8300.12)(395.006, 98247.0)(396.0094, 12930.91)(397.0034, 100951.65)(398.0068, 13440.85)(399.0008, 31772.03)(400.0045, 4146.01)(400.999, 3705.09)(402.0041, 452.71)(455.0257, 1548.03)(441.0114, 161860.67)(442.0145, 24508.3)(443.0087, 153593.05)(444.0117, 21330.41)(445.0064, 49830.93)(446.0093, 7282.61)(447.0043, 6017.57)(448.0085, 965.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 Cl3 O8","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Triethylene glycol diglycidyl ether","Annotations":"Triethylene glycol diglycidyl ether [ C12 H22 O6, overall=76.29, db=76.29, CAS ID=1954-28-5, KEGG ID=C19537, METLIN ID=73214 ]","CAS Number":"1954-28-5","ChEBI ID":"","Compound Name":"Triethylene glycol diglycidyl ether","Ionization mode":"+","Mass":"262.1423","Retention Time":"5.9083323","Score":"76.29","KEGG ID":"C19537","MS1 Composite Spectrum":"(245.1397, 3897.34)(285.1318, 9065.84)(286.1356, 1658.52)(263.1494, 1536.08)(280.1759, 3510.28)(281.1743, 615.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Met Trp -3.4133332","Annotations":"Trp Met Trp [ C27 H31 N5 O4 S, overall=68.43, db=68.43, METLIN ID=23411 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Met Trp -3.4133332","Ionization mode":"-","Mass":"567.215","Retention Time":"3.4133332","Score":"68.43","KEGG ID":"","MS1 Composite Spectrum":"(566.2077, 7751.31)(567.208, 920.95)(568.21, 764.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H31 N5 O4 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Ursodeoxycholic acid 3-sulfate +5.1470838","Annotations":"Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=63.07, db=63.07, Lipid ID=LMST05020033, METLIN ID=57983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ursodeoxycholic acid 3-sulfate +5.1470838","Ionization mode":"+","Mass":"489.2783","Retention Time":"5.1470838","Score":"63.07","KEGG ID":"","MS1 Composite Spectrum":"(490.2851, 18174.86)(491.289, 4165.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"12","HMP ID":"","LMP ID":"LMST05020033"},{"Metabolite":"Val Leu","Annotations":"Val Leu [ C11 H22 N2 O3, overall=95.11, db=95.11, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu","Ionization mode":"+","Mass":"230.1638","Retention Time":"3.932","Score":"95.11","KEGG ID":"","MS1 Composite Spectrum":"(253.1525, 11880.64)(254.1534, 2412.67)(483.3162, 1908.55)(231.1714, 322396.44)(232.1744, 43783.77)(233.1764, 4467.61)(461.3337, 25024.19)(462.3374, 6432.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val","Annotations":"Val Val [ C10 H20 N2 O3, overall=95.45, db=95.45, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val","Ionization mode":"+","Mass":"216.1481","Retention Time":"3.4034166","Score":"95.45","KEGG ID":"","MS1 Composite Spectrum":"(239.138, 5243.04)(240.1371, 2198.26)(241.1272, 1356.09)(455.2832, 3558.85)(217.1557, 442440.4)(218.1586, 52030.55)(219.1604, 6114.56)(433.3017, 6433.67)(434.3055, 1766.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"VPGPR Enterostatin +6.569","Annotations":"VPGPR Enterostatin [ C23 H40 N8 O6, overall=64.20, db=64.20, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ]","CAS Number":"144964-56-7","ChEBI ID":"","Compound Name":"VPGPR Enterostatin +6.569","Ionization mode":"+","Mass":"541.3308","Retention Time":"6.569","Score":"64.2","KEGG ID":"","MS1 Composite Spectrum":"(542.338, 249531.19)(543.3405, 38451.48)(544.3388, 1466.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N8 O6","Frequency":"12","HMP ID":"HMDB03577","LMP ID":""},{"Metabolite":"W123","Annotations":"W123 [ C17 H26 N2 O3, overall=98.77, db=98.77, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123","Ionization mode":"+","Mass":"306.1952","Retention Time":"7.54275","Score":"98.77","KEGG ID":"","MS1 Composite Spectrum":"(329.1841, 252376.4)(330.1871, 48938.64)(331.1897, 6033.07)(635.3787, 312825.78)(636.3815, 120419.56)(637.3834, 26140.55)(638.3859, 4229.09)(307.2021, 1153010.0)(308.2056, 231402.12)(309.208, 27104.15)(310.213, 3632.79)(613.3954, 45362.09)(614.3992, 17549.22)(615.4031, 4692.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Kanshone A","Annotations":"(-)-Kanshone A [ C15 H24 O2, overall=60.81, db=60.81, METLIN ID=53426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Kanshone A","Ionization mode":"+","Mass":"236.1787","Retention Time":"10.704818","Score":"60.81","KEGG ID":"","MS1 Composite Spectrum":"(259.1674, 3777.83)(237.1855, 6035.76)(238.1881, 2029.1)(254.2128, 5151.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-2,5-epi Goniothalesdiol","Annotations":"(+)-2,5-epi Goniothalesdiol [ C14 H18 O5, overall=83.79, db=83.79, METLIN ID=64661 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-2,5-epi Goniothalesdiol","Ionization mode":"+","Mass":"244.1319","Retention Time":"6.567455","Score":"83.79","KEGG ID":"","MS1 Composite Spectrum":"(227.1279, 3571.04)(267.1227, 17848.11)(268.1271, 3082.1)(245.1399, 2608.53)(262.1654, 10136.52)(263.1679, 2423.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.8551817","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=92.17, db=92.17, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.8551817","Ionization mode":"-","Mass":"408.2858","Retention Time":"7.8551817","Score":"92.17","KEGG ID":"","MS1 Composite Spectrum":"(407.2788, 16934.33)(408.2817, 4123.64)(409.2854, 931.41)(453.2837, 2211.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"(5-Phenyl-1,2,4-triazol-3-yl)urea","Annotations":"(5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=96.53, db=96.53, KEGG ID=C15383, METLIN ID=70853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(5-Phenyl-1,2,4-triazol-3-yl)urea","Ionization mode":"+","Mass":"203.0804","Retention Time":"1.3960909","Score":"96.53","KEGG ID":"C15383","MS1 Composite Spectrum":"(226.0697, 173392.83)(227.0734, 14214.28)(429.1483, 33434.5)(430.1524, 6457.26)(431.1609, 1784.76)(204.0879, 345948.2)(205.091, 32289.72)(206.0958, 6224.74)(207.1046, 551.36)(407.1696, 2846.97)(408.185, 1506.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N5 O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"?,?-Trehalose","Annotations":"?,?-Trehalose [ C12 H22 O11, overall=82.23, db=82.23, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ]","CAS Number":"99-20-7","ChEBI ID":"","Compound Name":"?,?-Trehalose","Ionization mode":"+","Mass":"342.1163","Retention Time":"1.0438184","Score":"82.23","KEGG ID":"C01083","MS1 Composite Spectrum":"(365.1056, 70137.0)(366.1104, 9724.5)(343.1253, 2733.23)(360.1507, 9738.21)(361.1564, 2196.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"11S-hydroxy-hexadecanoic acid","Annotations":"11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=84.80, db=84.80, METLIN ID=35622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11S-hydroxy-hexadecanoic acid","Ionization mode":"-","Mass":"272.234","Retention Time":"11.300091","Score":"84.8","KEGG ID":"","MS1 Composite Spectrum":"(271.2273, 19781.62)(272.2306, 3701.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"137.9565@0.8172727","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"137.9565@0.8172727","Ionization mode":"-","Mass":"137.9565","Retention Time":"0.8172727","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(334.93, 825.51)(136.9492, 4858.18)(182.9548, 8678.68)(183.956, 444.15)(184.9532, 316.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid +10.609545","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=96.87, db=96.87, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid +10.609545","Ionization mode":"+","Mass":"374.2824","Retention Time":"10.609545","Score":"96.87","KEGG ID":"","MS1 Composite Spectrum":"(357.2798, 417036.0)(358.2827, 119405.72)(359.2857, 15885.22)(360.2843, 2556.48)(375.2894, 35471.48)(376.2958, 9518.53)(377.2993, 1885.27)(392.3129, 1532.17)(749.5732, 1764.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1-Hexadecylamine","Annotations":"1-Hexadecylamine [ C16 H35 N, overall=83.26, db=83.26, CAS ID=143-27-1, METLIN ID=4110 ]","CAS Number":"143-27-1","ChEBI ID":"","Compound Name":"1-Hexadecylamine","Ionization mode":"+","Mass":"241.2775","Retention Time":"11.463363","Score":"83.26","KEGG ID":"","MS1 Composite Spectrum":"(242.2847, 9647.12)(243.2888, 1949.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H35 N","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"241.0976@1.3506364","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"241.0976@1.3506364","Ionization mode":"+","Mass":"241.0976","Retention Time":"1.3506364","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(242.1065, 12931.36)(243.1006, 5019.71)(259.1303, 12483.49)(260.1255, 4284.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"26:6(8Z,11Z,14Z,17Z,20Z,23Z)","Annotations":"26:6(8Z,11Z,14Z,17Z,20Z,23Z) [ C26 H40 O2, overall=58.30, db=58.30, Lipid ID=LMFA01030838, METLIN ID=74374 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26:6(8Z,11Z,14Z,17Z,20Z,23Z)","Ionization mode":"+","Mass":"401.3319","Retention Time":"13.735183","Score":"58.3","KEGG ID":"","MS1 Composite Spectrum":"(402.3392, 5263.86)(403.3424, 1975.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 O2","Frequency":"11","HMP ID":"","LMP ID":"LMFA01030838"},{"Metabolite":"2-Amino-5-oxohexanoate +1.0189091","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=86.19, db=86.19, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate +1.0189091","Ionization mode":"+","Mass":"145.0743","Retention Time":"1.0189091","Score":"86.19","KEGG ID":"C05825","MS1 Composite Spectrum":"(168.0655, 19202.99)(169.0687, 2322.39)(146.0815, 1016749.75)(147.0841, 85328.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate -1.3795455","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=82.54, db=82.54, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate -1.3795455","Ionization mode":"-","Mass":"162.0526","Retention Time":"1.3795455","Score":"82.54","KEGG ID":"C03979","MS1 Composite Spectrum":"(323.0977, 6509.99)(324.1009, 1123.18)(369.1029, 13029.07)(370.106, 2627.12)(161.0455, 15773.68)(162.0501, 1476.03)(221.0668, 852.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"2E-hexenol +2.9462729","Annotations":"2E-hexenol [ C6 H12 O, overall=87.91, db=87.91, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol +2.9462729","Ionization mode":"+","Mass":"117.1154","Retention Time":"2.9462729","Score":"87.91","KEGG ID":"","MS1 Composite Spectrum":"(118.1227, 128119.5)(119.1259, 9561.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"11","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid -9.993818","Annotations":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=96.10, db=96.10, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid -9.993818","Ionization mode":"-","Mass":"388.2601","Retention Time":"9.993818","Score":"96.1","KEGG ID":"","MS1 Composite Spectrum":"(775.5142, 15935.61)(776.5172, 8519.7)(777.5202, 2431.46)(778.5219, 359.1)(387.253, 119614.66)(388.2561, 30636.04)(389.2586, 4464.4)(433.258, 38044.15)(434.2615, 10211.58)(435.264, 2121.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine +1.0832727","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=78.40, db=78.40, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +1.0832727","Ionization mode":"+","Mass":"159.0899","Retention Time":"1.0832727","Score":"78.4","KEGG ID":"C02636","MS1 Composite Spectrum":"(182.0799, 5742.09)(160.0972, 120079.77)(161.0992, 15332.31)(177.1243, 6282.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"3-ketosphingosine +11.909453","Annotations":"3-ketosphingosine [ C18 H35 N O2, overall=47.58, db=47.58, CAS ID=19767-16-9, KEGG ID=C06121, METLIN ID=43208 ]","CAS Number":"19767-16-9","ChEBI ID":"","Compound Name":"3-ketosphingosine +11.909453","Ionization mode":"+","Mass":"297.2663","Retention Time":"11.909453","Score":"47.58","KEGG ID":"C06121","MS1 Composite Spectrum":"(280.263, 4227.65)(320.2559, 10494.52)(298.2737, 10361.0)(299.2731, 1802.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 N O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone","Annotations":"4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone [ C10 H13 N3 O3, overall=88.14, db=88.14, CAS ID=76014-82-9, KEGG ID=C19602, METLIN ID=73257 ]","CAS Number":"76014-82-9","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone","Ionization mode":"+","Mass":"223.0972","Retention Time":"3.408818","Score":"88.14","KEGG ID":"C19602","MS1 Composite Spectrum":"(206.0934, 8868.33)(207.0963, 2086.24)(246.0869, 2107.44)(224.104, 63688.66)(225.1085, 7735.94)(226.1145, 1152.28)(464.2249, 4799.07)(447.2067, 6305.47)(448.2085, 2257.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"420.7543@5.9201818","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"420.7543@5.9201818","Ionization mode":"+","Mass":"420.7543","Retention Time":"5.9201818","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(421.7616, 144684.2)(422.7647, 10247.04)(438.783, 179125.36)(439.7857, 13042.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"4-Carboxy-4-hydroxy-2-oxoadipate","Annotations":"4-Carboxy-4-hydroxy-2-oxoadipate [ C7 H8 O8, overall=57.50, db=57.50, KEGG ID=C04115, METLIN ID=66119 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Carboxy-4-hydroxy-2-oxoadipate","Ionization mode":"-","Mass":"280.0456","Retention Time":"1.6384546","Score":"57.5","KEGG ID":"C04115","MS1 Composite Spectrum":"(279.0384, 36875.19)(280.0421, 4096.35)(281.0361, 11790.02)(282.0402, 605.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O8","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol -9.613728","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=85.56, db=85.56, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol -9.613728","Ionization mode":"-","Mass":"208.146","Retention Time":"9.613728","Score":"85.56","KEGG ID":"C14236","MS1 Composite Spectrum":"(207.1387, 7123.68)(208.1415, 1077.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyethinylestradiol -10.402818","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=72.91, db=72.91, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol -10.402818","Ionization mode":"-","Mass":"312.175","Retention Time":"10.402818","Score":"72.91","KEGG ID":"","MS1 Composite Spectrum":"(311.1676, 33174.18)(312.1712, 5990.77)(313.1677, 2277.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"4-Phospho-N-pantothenoylcysteine","Annotations":"4-Phospho-N-pantothenoylcysteine [ C12 H23 N2 O9 P S, overall=48.35, db=48.35, METLIN ID=6014, HMP ID=HMDB01117 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Phospho-N-pantothenoylcysteine","Ionization mode":"-","Mass":"402.0839","Retention Time":"6.471819","Score":"48.35","KEGG ID":"","MS1 Composite Spectrum":"(401.0769, 3133.51)(402.0793, 1418.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N2 O9 P S","Frequency":"11","HMP ID":"HMDB01117","LMP ID":""},{"Metabolite":"5,7-Dimethoxy-6-C-methylflavanone","Annotations":"5,7-Dimethoxy-6-C-methylflavanone [ C18 H18 O4, overall=97.92, db=97.92, Lipid ID=LMPK12140197, METLIN ID=52686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7-Dimethoxy-6-C-methylflavanone","Ionization mode":"-","Mass":"298.1197","Retention Time":"7.765546","Score":"97.92","KEGG ID":"","MS1 Composite Spectrum":"(297.1125, 33052.93)(298.1163, 6777.53)(299.1178, 1034.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O4","Frequency":"11","HMP ID":"","LMP ID":"LMPK12140197"},{"Metabolite":"501.6416@0.89290905","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"501.6416@0.89290905","Ionization mode":"-","Mass":"501.6416","Retention Time":"0.89290905","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1002.2656, 2590.41)(1003.2835, 1644.6)(1004.267, 2671.51)(500.6345, 44062.98)(501.6335, 3725.12)(502.6316, 61562.43)(503.6299, 3985.46)(504.6285, 47028.85)(505.6307, 1430.4)(506.6256, 21763.95)(507.6339, 777.26)(508.6236, 7877.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methoxy-3-hydroxyanthranilate","Annotations":"5-Methoxy-3-hydroxyanthranilate [ C8 H9 N O4, overall=98.23, db=98.23, KEGG ID=C11466, METLIN ID=69051 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Methoxy-3-hydroxyanthranilate","Ionization mode":"-","Mass":"183.0532","Retention Time":"2.9932725","Score":"98.23","KEGG ID":"C11466","MS1 Composite Spectrum":"(182.0459, 40102.05)(183.0492, 4611.08)(184.0527, 597.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"6-Acetamido-3-oxohexanoate","Annotations":"6-Acetamido-3-oxohexanoate [ C8 H13 N O4, overall=69.71, db=69.71, KEGG ID=C03682, METLIN ID=66023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Acetamido-3-oxohexanoate","Ionization mode":"+","Mass":"187.0848","Retention Time":"1.0807273","Score":"69.71","KEGG ID":"C03682","MS1 Composite Spectrum":"(188.0928, 23293.54)(189.0922, 3303.58)(205.1183, 4963.39)(375.1779, 2406.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate","Annotations":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=30.94, db=30.94, KEGG ID=C04584, METLIN ID=66215 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate","Ionization mode":"+","Mass":"151.0248","Retention Time":"0.93845457","Score":"30.94","KEGG ID":"C04584","MS1 Composite Spectrum":"(152.0322, 8289.47)(169.0589, 48001.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"809.4074@0.8929091","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"809.4074@0.8929091","Ionization mode":"-","Mass":"809.4074","Retention Time":"0.8929091","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(808.4009, 21488.82)(809.4243, 4299.9)(810.397, 28248.38)(811.4047, 3719.79)(812.3947, 25771.57)(813.4018, 2681.6)(814.3917, 16796.66)(815.4055, 1668.6)(816.391, 6971.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"9Z,12E,15Z-octadecatrienoic acid","Annotations":"9Z,12E,15Z-octadecatrienoic acid [ C18 H30 O2, overall=69.73, db=69.73, METLIN ID=35016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9Z,12E,15Z-octadecatrienoic acid","Ionization mode":"+","Mass":"278.2223","Retention Time":"13.4400015","Score":"69.73","KEGG ID":"","MS1 Composite Spectrum":"(301.2115, 12728.14)(302.2151, 2261.2)(579.4312, 1704.46)(279.233, 2431.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Gln Arg +5.1696362","Annotations":"Arg Gln Arg [ C17 H34 N10 O5, overall=87.37, db=87.37, METLIN ID=19907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Gln Arg +5.1696362","Ionization mode":"+","Mass":"458.273","Retention 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db=0.00, mfg=99.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H38 O10","Ionization mode":"+","Mass":"414.2465","Retention Time":"5.0005455","Score":"49.82","KEGG ID":"","MS1 Composite Spectrum":"(437.2361, 1658.01)(415.2538, 14436.06)(416.2573, 2718.62)(432.2807, 228209.23)(433.2838, 47778.82)(434.2858, 9179.73)(435.289, 834.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 O10","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H2 Cl2 O14 S5","Annotations":"[ C19 H2 Cl2 O14 S5, overall=24.42, db=0.00, mfg=48.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H2 Cl2 O14 S5","Ionization mode":"-","Mass":"683.7379","Retention Time":"0.90490896","Score":"24.42","KEGG ID":"","MS1 Composite Spectrum":"(682.731, 3036.77)(683.7313, 1383.29)(684.7301, 2074.72)(685.731, 984.46)(686.7231, 895.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H2 Cl2 O14 S5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H2 N O22 S 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Spectrum":"(745.4506, 6420.4)(746.4479, 5675.22)(747.4526, 2959.76)(791.4624, 8369.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H57 Cl N21 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H35 N7 O2","Annotations":"[ C27 H35 N7 O2, overall=47.51, db=0.00, mfg=95.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H35 N7 O2","Ionization mode":"+","Mass":"489.2852","Retention Time":"12.386454","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(507.3192, 3504.88)(508.3233, 1523.59)(996.6042, 7031.48)(997.6068, 4735.35)(998.61, 1756.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H35 N7 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C27 O9","Annotations":"[ C27 O9, overall=44.38, db=0.00, mfg=88.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 O9","Ionization mode":"+","Mass":"467.9533","Retention Time":"6.339273","Score":"44.38","KEGG ID":"","MS1 Composite Spectrum":"(468.9603, 197529.7)(469.9651, 49634.43)(470.9653, 1660.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 O9","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 N O2 S","Annotations":"[ C3 H2 N O2 S, overall=29.03, db=0.00, mfg=58.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 N O2 S","Ionization mode":"+","Mass":"115.9784","Retention Time":"0.8361819","Score":"29.03","KEGG ID":"","MS1 Composite Spectrum":"(98.9754, 98094.09)(99.9782, 2231.1)(254.9428, 17976.49)(116.9857, 5582.41)(232.9585, 1256.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 N O2 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 N2 O2 S","Annotations":"[ C3 H2 N2 O2 S, overall=20.68, db=0.00, mfg=41.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 N2 O2 S","Ionization mode":"+","Mass":"129.9848","Retention Time":"0.817","Score":"20.68","KEGG ID":"","MS1 Composite Spectrum":"(130.992, 5583.26)(148.0187, 42098.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 N2 O2 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O4","Annotations":"[ C37 H49 N5 O4, overall=46.10, db=0.00, mfg=92.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H49 N5 O4","Ionization mode":"+","Mass":"627.3769","Retention Time":"6.1756363","Score":"46.1","KEGG ID":"","MS1 Composite Spectrum":"(628.3842, 599791.25)(629.3898, 258739.75)(630.3934, 38483.35)(631.394, 2451.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H49 N5 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H74 Cl3 N O6","Annotations":"[ C39 H74 Cl3 N O6, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H74 Cl3 N O6","Ionization mode":"+","Mass":"757.4584","Retention Time":"0.9024546","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(780.4463, 23731.46)(775.492, 18224.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H74 Cl3 N O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H71 N2 O S5","Annotations":"[ C42 H71 N2 O S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H71 N2 O S5","Ionization mode":"+","Mass":"779.4221","Retention Time":"0.902","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(802.4149, 9398.32)(797.4508, 8510.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H71 N2 O S5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H82 O2 S2","Annotations":"[ C45 H82 O2 S2, overall=39.12, db=0.00, mfg=78.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H82 O2 S2","Ionization mode":"-","Mass":"718.5764","Retention Time":"13.72091","Score":"39.12","KEGG ID":"","MS1 Composite Spectrum":"(717.5683, 1357.05)(718.5716, 911.33)(719.5682, 709.09)(763.5748, 3478.71)(764.5772, 2178.2)(765.5761, 1412.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H82 O2 S2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H7 N O","Annotations":"[ C5 H7 N O, overall=30.10, db=0.00, mfg=60.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H7 N O","Ionization mode":"+","Mass":"97.0527","Retention Time":"1.0115454","Score":"30.1","KEGG ID":"","MS1 Composite Spectrum":"(98.06, 18161.02)(99.0586, 2554.36)(115.0865, 47102.32)(212.138, 2208.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H10 N2 O2","Annotations":"[ C7 H10 N2 O2, overall=46.26, db=0.00, mfg=92.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H10 N2 O2","Ionization mode":"+","Mass":"154.075","Retention Time":"1.3987273","Score":"46.26","KEGG ID":"","MS1 Composite Spectrum":"(155.0823, 373835.75)(156.085, 34298.25)(157.0966, 6218.2)(172.1054, 3763.43)(326.1797, 1126.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H12 N O4","Annotations":"[ C8 H12 N O4, overall=39.27, db=0.00, mfg=78.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H12 N O4","Ionization mode":"+","Mass":"186.076","Retention Time":"1.5899091","Score":"39.27","KEGG ID":"","MS1 Composite Spectrum":"(209.0653, 8632.97)(187.0835, 27081.03)(188.0883, 3542.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H17 N O4 S","Annotations":"[ C8 H17 N O4 S, overall=44.15, db=0.00, mfg=88.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H17 N O4 S","Ionization mode":"+","Mass":"223.0874","Retention Time":"0.9661818","Score":"44.15","KEGG ID":"","MS1 Composite Spectrum":"(224.0948, 146147.78)(225.0996, 12331.92)(226.1026, 3151.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O4 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 Cl O2 S3","Annotations":"[ C8 H5 Cl O2 S3, overall=35.48, db=0.00, mfg=70.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 Cl O2 S3","Ionization mode":"+","Mass":"263.9166","Retention Time":"0.88372725","Score":"35.48","KEGG ID":"","MS1 Composite Spectrum":"(286.9075, 14507.28)(550.8194, 14398.44)(551.8207, 2241.07)(552.814, 13806.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl O2 S3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14 N2 O3","Annotations":"[ C9 H14 N2 O3, overall=34.38, db=0.00, mfg=68.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14 N2 O3","Ionization mode":"+","Mass":"198.101","Retention Time":"3.3118181","Score":"34.38","KEGG ID":"","MS1 Composite Spectrum":"(181.0976, 14938.94)(182.0936, 3495.62)(221.0923, 4687.1)(199.1081, 19086.52)(200.1025, 2963.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N2 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Capsi-amide +13.055093","Annotations":"Capsi-amide [ C17 H35 N O, overall=84.39, db=84.39, CAS ID=64317-66-4, KEGG ID=C17515, METLIN ID=71748 ]","CAS Number":"64317-66-4","ChEBI ID":"","Compound Name":"Capsi-amide +13.055093","Ionization mode":"+","Mass":"269.2724","Retention Time":"13.055093","Score":"84.39","KEGG ID":"C17515","MS1 Composite Spectrum":"(292.2602, 1143.98)(270.2798, 15698.66)(271.2822, 3108.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -7.858273","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=97.24, db=97.24, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -7.858273","Ionization mode":"-","Mass":"472.2486","Retention Time":"7.858273","Score":"97.24","KEGG ID":"","MS1 Composite Spectrum":"(943.4908, 3871.91)(944.4941, 1913.46)(945.4939, 1062.21)(471.2412, 677088.25)(472.2443, 190280.1)(473.2434, 56587.84)(474.2449, 11235.17)(475.2517, 2405.9)(476.2572, 242.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"11","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Chlorpyrifos-methyl","Annotations":"Chlorpyrifos-methyl [ C7 H7 Cl3 N O3 P S, overall=50.77, db=50.77, CAS ID=5598-13-0, KEGG ID=C14520, METLIN ID=70121 ]","CAS Number":"5598-13-0","ChEBI ID":"","Compound Name":"Chlorpyrifos-methyl","Ionization mode":"-","Mass":"320.896","Retention Time":"0.82936364","Score":"50.77","KEGG ID":"C14520","MS1 Composite Spectrum":"(319.8891, 7056.14)(320.888, 2665.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Cl3 N O3 P S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Cholic Acid Methyl Ester","Annotations":"Cholic Acid Methyl Ester [ C25 H42 O5, overall=40.22, db=40.22, CAS ID=1448-36-8, METLIN ID=73574 ]","CAS Number":"1448-36-8","ChEBI ID":"","Compound Name":"Cholic Acid Methyl Ester","Ionization mode":"+","Mass":"427.2549","Retention Time":"6.176454","Score":"40.22","KEGG ID":"","MS1 Composite Spectrum":"(445.2888, 75620.72)(446.2918, 10029.15)(872.5428, 9435.79)(873.5452, 4556.61)(874.5485, 1277.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Decenedioic acid","Annotations":"Decenedioic acid [ C10 H16 O4, overall=77.82, db=77.82, CAS ID=72879-22-2, METLIN ID=5578, HMP ID=HMDB00603 ]","CAS Number":"72879-22-2","ChEBI ID":"","Compound Name":"Decenedioic acid","Ionization mode":"+","Mass":"200.106","Retention Time":"4.7320905","Score":"77.82","KEGG ID":"","MS1 Composite Spectrum":"(183.1022, 15307.92)(184.1051, 2518.66)(223.096, 2612.98)(201.1129, 2918.67)(218.1394, 9018.86)(219.1423, 1782.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"11","HMP ID":"HMDB00603","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +5.418454","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=96.92, db=96.92, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +5.418454","Ionization mode":"+","Mass":"324.1687","Retention Time":"5.418454","Score":"96.92","KEGG ID":"","MS1 Composite Spectrum":"(347.1582, 7131.82)(348.1602, 1783.34)(325.1759, 33386.57)(326.1792, 5708.36)(327.1842, 1531.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrozeatin riboside","Annotations":"Dihydrozeatin riboside [ C15 H23 N5 O5, overall=73.96, db=73.96, CAS ID=, KEGG ID=C16447, METLIN ID=64078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrozeatin riboside","Ionization mode":"-","Mass":"413.188","Retention Time":"3.408909","Score":"73.96","KEGG ID":"C16447","MS1 Composite Spectrum":"(412.1807, 40263.91)(413.184, 6413.81)(414.1856, 1048.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N5 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"D-Urobilinogen","Annotations":"D-Urobilinogen [ C33 H42 N4 O6, overall=81.43, db=81.43, CAS ID=17208-65-0, KEGG ID=C05791, METLIN ID=7021, HMP ID=HMDB04158 ]","CAS Number":"17208-65-0","ChEBI ID":"","Compound Name":"D-Urobilinogen","Ionization mode":"-","Mass":"590.3088","Retention Time":"6.955818","Score":"81.43","KEGG ID":"C05791","MS1 Composite Spectrum":"(1179.6129, 21075.07)(1180.616, 15018.39)(1181.6217, 9457.28)(1182.627, 3975.59)(1183.6327, 1385.38)(589.302, 256461.4)(590.3051, 93812.38)(591.3145, 40016.94)(592.3194, 11033.59)(593.3275, 3038.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"11","HMP ID":"HMDB04158","LMP ID":""},{"Metabolite":"Edoxudine","Annotations":"Edoxudine [ C11 H16 N2 O5, overall=77.02, db=77.02, CAS ID=15176-29-1, METLIN ID=44641 ]","CAS Number":"15176-29-1","ChEBI ID":"","Compound Name":"Edoxudine","Ionization mode":"+","Mass":"256.1069","Retention Time":"3.2125456","Score":"77.02","KEGG ID":"","MS1 Composite Spectrum":"(279.0965, 5853.88)(257.1141, 14367.75)(258.1184, 2328.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Ergoline-8-methanol, 10-methoxy-, (8b)-","Annotations":"Ergoline-8-methanol, 10-methoxy-, (8b)- [ C16 H20 N2 O2, overall=96.27, db=96.27, CAS ID=105115-78-4, METLIN ID=1516 ]","CAS Number":"105115-78-4","ChEBI ID":"","Compound Name":"Ergoline-8-methanol, 10-methoxy-, (8b)-","Ionization mode":"-","Mass":"318.1572","Retention Time":"6.4517274","Score":"96.27","KEGG ID":"","MS1 Composite Spectrum":"(317.1497, 43337.32)(318.1527, 8505.41)(319.1562, 1298.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine +4.488","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=85.18, db=85.18, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +4.488","Ionization mode":"+","Mass":"173.1058","Retention Time":"4.488","Score":"85.18","KEGG ID":"","MS1 Composite Spectrum":"(156.1025, 7914.77)(196.0957, 7804.11)(174.113, 51010.27)(175.1161, 5597.96)(347.215, 1368.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"11","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- +3.626727","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.00, db=87.00, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- +3.626727","Ionization mode":"+","Mass":"131.0948","Retention Time":"3.626727","Score":"87","KEGG ID":"","MS1 Composite Spectrum":"(285.1803, 1322.2)(132.1022, 23157.48)(133.1053, 1863.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=85.29, db=85.29, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala","Ionization mode":"+","Mass":"202.1321","Retention Time":"0.9389091","Score":"85.29","KEGG ID":"","MS1 Composite Spectrum":"(225.1207, 13026.36)(226.1224, 2977.66)(203.1397, 120310.02)(204.1423, 12938.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Limonene-1,2-epoxide","Annotations":"Limonene-1,2-epoxide [ C10 H16 O, overall=82.64, db=82.64, CAS ID=1195-92-2, KEGG ID=C07271, METLIN ID=41092 ]","CAS Number":"1195-92-2","ChEBI ID":"","Compound Name":"Limonene-1,2-epoxide","Ionization mode":"+","Mass":"152.1204","Retention Time":"10.210273","Score":"82.64","KEGG ID":"C07271","MS1 Composite Spectrum":"(135.1173, 13885.49)(136.1197, 1704.03)(153.1278, 22316.68)(154.1311, 3310.65)(305.2514, 1317.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Lithocholic acid glycine conjugate","Annotations":"Lithocholic acid glycine conjugate [ C26 H43 N O4, overall=97.50, db=97.50, Lipid ID=LMST05030009, CAS ID=474-74-8, KEGG ID=C15557, METLIN ID=5666, HMP ID=HMDB00698 ]","CAS Number":"474-74-8","ChEBI ID":"","Compound Name":"Lithocholic acid glycine conjugate","Ionization mode":"+","Mass":"450.346","Retention Time":"10.609364","Score":"97.5","KEGG ID":"C15557","MS1 Composite Spectrum":"(451.3533, 76729.3)(452.3561, 21690.11)(453.3558, 4460.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O4","Frequency":"11","HMP ID":"HMDB00698","LMP ID":"LMST05030009"},{"Metabolite":"L-O-Methylthreonine +0.96936363","Annotations":"L-O-Methylthreonine [ C5 H11 N O3, overall=87.06, db=87.06, CAS ID=88642-93-7, METLIN ID=44769 ]","CAS Number":"88642-93-7","ChEBI ID":"","Compound Name":"L-O-Methylthreonine +0.96936363","Ionization mode":"+","Mass":"133.0742","Retention Time":"0.96936363","Score":"87.06","KEGG ID":"","MS1 Composite Spectrum":"(116.0705, 1479.7)(134.0814, 42965.75)(135.085, 2705.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-proline","Annotations":"L-prolyl-L-proline [ C10 H16 N2 O3, overall=80.60, db=80.60, METLIN ID=62027, HMP ID=HMDB11180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-proline","Ionization mode":"+","Mass":"212.1169","Retention Time":"1.111","Score":"80.6","KEGG ID":"","MS1 Composite Spectrum":"(213.1242, 76546.16)(214.1283, 10180.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3","Frequency":"11","HMP ID":"HMDB11180","LMP ID":""},{"Metabolite":"Lupulone -10.591091","Annotations":"Lupulone [ C26 H38 O4, overall=73.73, db=73.73, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ]","CAS Number":"468-28-0","ChEBI ID":"","Compound Name":"Lupulone -10.591091","Ionization mode":"-","Mass":"414.2731","Retention Time":"10.591091","Score":"73.73","KEGG ID":"C10706","MS1 Composite Spectrum":"(873.5467, 7399.1)(874.5495, 4497.9)(875.5535, 1362.17)(413.2656, 2128.93)(414.2692, 841.75)(459.2714, 32752.72)(460.275, 9159.99)(461.2811, 1873.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin +6.957091","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=98.21, db=98.21, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin +6.957091","Ionization mode":"+","Mass":"594.342","Retention Time":"6.957091","Score":"98.21","KEGG ID":"C05793","MS1 Composite Spectrum":"(617.3312, 140866.53)(618.3341, 52608.69)(619.3357, 13959.67)(1211.6711, 43226.49)(1212.6752, 31823.39)(1213.6761, 13152.67)(1214.6769, 4157.4)(595.3494, 1112166.0)(596.3537, 409256.53)(597.3556, 90471.08)(598.358, 13960.41)(599.3595, 1731.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"11","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"L-Urobilinogen +9.254001","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=96.71, db=96.71, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen +9.254001","Ionization mode":"+","Mass":"596.3573","Retention Time":"9.254001","Score":"96.71","KEGG ID":"C05789","MS1 Composite Spectrum":"(619.3479, 582956.4)(620.3508, 237117.88)(621.3531, 50359.08)(622.3563, 8382.62)(1215.7046, 141045.52)(1216.7076, 107018.31)(1217.7095, 43921.53)(1218.7108, 13374.37)(1219.7141, 3422.92)(597.3651, 217387.84)(598.368, 84197.09)(599.37, 18363.13)(600.3724, 2708.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Met","Annotations":"Lys Lys Met [ C17 H35 N5 O4 S, overall=55.28, db=55.28, METLIN ID=20748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Met","Ionization mode":"+","Mass":"405.2419","Retention Time":"6.096637","Score":"55.28","KEGG ID":"","MS1 Composite Spectrum":"(423.2753, 55173.11)(424.278, 6845.7)(425.268, 29290.56)(426.2647, 788.41)(828.5163, 30632.01)(829.5187, 11207.46)(830.5224, 3524.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N5 O4 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Mephenesin","Annotations":"Mephenesin [ C10 H14 O3, overall=69.91, db=69.91, CAS ID=59-47-2, METLIN ID=43479 ]","CAS Number":"59-47-2","ChEBI ID":"","Compound Name":"Mephenesin","Ionization mode":"+","Mass":"182.0947","Retention Time":"4.6757274","Score":"69.91","KEGG ID":"","MS1 Composite Spectrum":"(183.102, 16159.16)(184.1043, 3183.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +13.44282","Annotations":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=29.96, db=29.96, Lipid ID=LMFA01050151, METLIN ID=74529 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +13.44282","Ionization mode":"+","Mass":"310.178","Retention Time":"13.44282","Score":"29.96","KEGG ID":"","MS1 Composite Spectrum":"(333.17, 2452.34)(311.1849, 2621.05)(312.1807, 1198.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O5","Frequency":"11","HMP ID":"","LMP ID":"LMFA01050151"},{"Metabolite":"Methyl acetyl ricinoleate","Annotations":"Methyl acetyl ricinoleate [ C21 H38 O4, overall=50.41, db=50.41, CAS ID=140-03-4, KEGG ID=C12280, METLIN ID=69409 ]","CAS Number":"140-03-4","ChEBI ID":"","Compound Name":"Methyl acetyl ricinoleate","Ionization mode":"+","Mass":"354.2783","Retention Time":"11.762","Score":"50.41","KEGG ID":"C12280","MS1 Composite Spectrum":"(355.2856, 6147.68)(356.2841, 3143.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H38 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Methylsuccinic acid","Annotations":"Methylsuccinic acid [ C5 H8 O4, overall=47.53, db=47.53, Lipid ID=LMFA01170119, CAS ID=498-21-5, KEGG ID=C08645, METLIN ID=3710, HMP ID=HMDB01844 ]","CAS Number":"498-21-5","ChEBI ID":"","Compound Name":"Methylsuccinic acid","Ionization mode":"+","Mass":"132.0422","Retention Time":"0.979909","Score":"47.53","KEGG ID":"C08645","MS1 Composite Spectrum":"(133.0509, 2938.41)(150.0762, 11854.18)(282.1187, 3089.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O4","Frequency":"11","HMP ID":"HMDB01844","LMP ID":"LMFA01170119"},{"Metabolite":"Naringin","Annotations":"Naringin [ C27 H32 O14, overall=64.18, db=64.18, Lipid ID=LMPK12140235, CAS ID=10236-47-2, KEGG ID=C09789, METLIN ID=3604, HMP ID=HMDB02927 ]","CAS Number":"10236-47-2","ChEBI ID":"","Compound Name":"Naringin","Ionization mode":"+","Mass":"580.1788","Retention Time":"13.154","Score":"64.18","KEGG ID":"C09789","MS1 Composite Spectrum":"(581.1861, 7015.83)(582.1904, 3880.65)(583.1874, 3107.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O14","Frequency":"11","HMP ID":"HMDB02927","LMP ID":"LMPK12140235"},{"Metabolite":"n-Butylbenzene +10.44509","Annotations":"n-Butylbenzene [ C10 H14, overall=86.01, db=86.01, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ]","CAS Number":"104-51-8","ChEBI ID":"","Compound Name":"n-Butylbenzene +10.44509","Ionization mode":"+","Mass":"152.1208","Retention Time":"10.44509","Score":"86.01","KEGG ID":"C18150","MS1 Composite Spectrum":"(135.1173, 38149.41)(136.1201, 4098.5)(153.1279, 14457.27)(154.1311, 2082.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"N-Carboxyethyl-?-aminobutyric acid +1.3954545","Annotations":"N-Carboxyethyl-?-aminobutyric acid [ C7 H13 N O4, overall=54.97, db=54.97, CAS ID=4386-03-2, KEGG ID=, METLIN ID=6542, HMP ID=HMDB02201 ]","CAS Number":"3/2/4386","ChEBI ID":"","Compound Name":"N-Carboxyethyl-?-aminobutyric acid +1.3954545","Ionization mode":"+","Mass":"175.0849","Retention Time":"1.3954545","Score":"54.97","KEGG ID":"","MS1 Composite Spectrum":"(198.0777, 12783.11)(199.0791, 4256.94)(176.0925, 15968.25)(177.0911, 3375.26)(351.1737, 1655.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O4","Frequency":"11","HMP ID":"HMDB02201","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide +1.4231818","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=99.18, db=99.18, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide +1.4231818","Ionization mode":"+","Mass":"127.0999","Retention Time":"1.4231818","Score":"99.18","KEGG ID":"C11519","MS1 Composite Spectrum":"(150.0904, 9105.88)(151.0937, 941.72)(128.1073, 213193.02)(129.1104, 17762.72)(130.0962, 8410.27)(145.1337, 1181292.8)(146.1371, 105218.42)(147.139, 6623.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide +1.6286362","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=98.94, db=98.94, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide +1.6286362","Ionization mode":"+","Mass":"127.1002","Retention Time":"1.6286362","Score":"98.94","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.1072, 167729.28)(129.1102, 12675.99)(145.1338, 1219817.0)(146.1372, 104169.95)(147.1394, 6986.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethylzafirlukast -3.4147277","Annotations":"N-Desmethylzafirlukast [ C30 H31 N3 O6 S, overall=77.35, db=77.35, CAS ID=215733-04-3, METLIN ID=3053 ]","CAS Number":"215733-04-3","ChEBI ID":"","Compound Name":"N-Desmethylzafirlukast -3.4147277","Ionization mode":"-","Mass":"561.1949","Retention Time":"3.4147277","Score":"77.35","KEGG ID":"","MS1 Composite Spectrum":"(560.1877, 7686.84)(561.19, 1617.86)(562.1889, 858.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H31 N3 O6 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine +3.0880911","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=99.00, db=99.00, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine +3.0880911","Ionization mode":"+","Mass":"252.0868","Retention Time":"3.0880911","Score":"99","KEGG ID":"C15586","MS1 Composite Spectrum":"(275.0757, 45986.08)(276.0792, 6210.38)(527.1613, 100347.6)(528.1636, 24317.31)(529.1674, 4999.71)(253.0943, 24063.46)(254.1005, 4318.96)(505.1792, 60981.12)(506.1825, 15899.5)(507.1868, 3303.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Neurosporaxanthin beta-D-glucopyranoside +12.274909","Annotations":"Neurosporaxanthin beta-D-glucopyranoside [ C41 H56 O7, overall=62.63, db=62.63, Lipid ID=LMPR01070207, CAS ID=, METLIN ID=41458 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neurosporaxanthin beta-D-glucopyranoside +12.274909","Ionization mode":"+","Mass":"660.4036","Retention Time":"12.274909","Score":"62.63","KEGG ID":"","MS1 Composite Spectrum":"(661.4112, 5117.34)(662.4165, 2271.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H56 O7","Frequency":"11","HMP ID":"","LMP ID":"LMPR01070207"},{"Metabolite":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine","Annotations":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine [ C7 H10 N4 O, overall=70.72, db=70.72, KEGG ID=C19872, METLIN ID=73404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine","Ionization mode":"+","Mass":"166.0846","Retention Time":"1.2449092","Score":"70.72","KEGG ID":"C19872","MS1 Composite Spectrum":"(189.0742, 35278.5)(190.082, 5048.6)(167.092, 30451.81)(168.0982, 3234.14)(169.0972, 2239.73)(184.1191, 4208.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine -1.6285456","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=99.43, db=99.43, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine -1.6285456","Ionization mode":"-","Mass":"181.0738","Retention Time":"1.6285456","Score":"99.43","KEGG ID":"C19712","MS1 Composite Spectrum":"(180.0666, 41283.62)(181.0699, 4635.51)(182.0717, 830.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"N'-Nitrosoanabasine -13.427911","Annotations":"N'-Nitrosoanabasine [ C10 H13 N3 O, overall=56.66, db=56.66, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ]","CAS Number":"37620-20-5","ChEBI ID":"","Compound Name":"N'-Nitrosoanabasine -13.427911","Ionization mode":"-","Mass":"237.1122","Retention Time":"13.427911","Score":"56.66","KEGG ID":"C19477","MS1 Composite Spectrum":"(236.1051, 4147.6)(237.1102, 931.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Ochotensine -10.978726","Annotations":"Ochotensine [ C21 H21 N O4, overall=78.42, db=78.42, CAS ID=4959-88-0, KEGG ID=C09597, METLIN ID=67834 ]","CAS Number":"4959-88-0","ChEBI ID":"","Compound Name":"Ochotensine -10.978726","Ionization mode":"-","Mass":"411.1679","Retention Time":"10.978726","Score":"78.42","KEGG ID":"C09597","MS1 Composite Spectrum":"(410.1603, 4793.2)(411.1631, 986.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Ochotensine -11.166909","Annotations":"Ochotensine [ C21 H21 N O4, overall=72.78, db=72.78, CAS ID=4959-88-0, KEGG ID=C09597, METLIN ID=67834 ]","CAS Number":"4959-88-0","ChEBI ID":"","Compound Name":"Ochotensine -11.166909","Ionization mode":"-","Mass":"411.168","Retention Time":"11.166909","Score":"72.78","KEGG ID":"C09597","MS1 Composite Spectrum":"(410.1603, 3132.26)(411.1645, 1034.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Oligomycin B -10.588272","Annotations":"Oligomycin B [ C45 H72 O12, overall=68.47, db=68.47, CAS ID=11050-94-5, KEGG ID=C11312, METLIN ID=68982 ]","CAS Number":"11050-94-5","ChEBI ID":"","Compound Name":"Oligomycin B -10.588272","Ionization mode":"-","Mass":"864.525","Retention Time":"10.588272","Score":"68.47","KEGG ID":"C11312","MS1 Composite Spectrum":"(863.5177, 7882.83)(864.5216, 4283.44)(865.5193, 3884.9)(866.5198, 1145.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H72 O12","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"PE(19:1(9Z)/0:0)","Annotations":"PE(19:1(9Z)/0:0) [ C24 H48 N O7 P, overall=76.69, db=76.69, Lipid ID=LMGP02050019, METLIN ID=77685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(19:1(9Z)/0:0)","Ionization mode":"+","Mass":"515.2939","Retention Time":"5.0840907","Score":"76.69","KEGG ID":"","MS1 Composite Spectrum":"(516.3025, 369228.44)(517.305, 95987.37)(518.3072, 19570.9)(519.3099, 2641.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H48 N O7 P","Frequency":"11","HMP ID":"","LMP ID":"LMGP02050019"},{"Metabolite":"Perflubron","Annotations":"Perflubron [ C8 Br F17, overall=50.69, db=50.69, CAS ID=, METLIN ID=43303 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Perflubron","Ionization mode":"+","Mass":"497.8935","Retention Time":"0.8784546","Score":"50.69","KEGG ID":"","MS1 Composite Spectrum":"(520.8846, 5170.62)(498.8998, 17124.67)(499.8992, 2050.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 Br F17","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"PG(15:0/22:0)","Annotations":"PG(15:0/22:0) [ C43 H85 O10 P, overall=96.22, db=96.22, Lipid ID=LMGP04010156, METLIN ID=78981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(15:0/22:0)","Ionization mode":"-","Mass":"792.5895","Retention Time":"13.720092","Score":"96.22","KEGG ID":"","MS1 Composite Spectrum":"(791.5822, 14971.45)(792.5852, 6712.93)(793.5886, 2006.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H85 O10 P","Frequency":"11","HMP ID":"","LMP ID":"LMGP04010156"},{"Metabolite":"PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))","Annotations":"PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) [ C46 H79 O10 P, overall=91.12, db=91.12, Lipid ID=LMGP04010453, METLIN ID=79278 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))","Ionization mode":"+","Mass":"822.5409","Retention Time":"10.609273","Score":"91.12","KEGG ID":"","MS1 Composite Spectrum":"(845.53, 1245.74)(823.5482, 35148.87)(824.5507, 19218.49)(825.5525, 7999.6)(826.5557, 2141.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H79 O10 P","Frequency":"11","HMP ID":"","LMP ID":"LMGP04010453"},{"Metabolite":"PGI2-EA -10.587998","Annotations":"PGI2-EA [ C22 H37 N O5, overall=93.32, db=93.32, Lipid ID=LMFA03010218, METLIN ID=74983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGI2-EA -10.587998","Ionization mode":"-","Mass":"455.2868","Retention Time":"10.587998","Score":"93.32","KEGG ID":"","MS1 Composite Spectrum":"(454.2795, 24060.64)(455.2827, 6538.83)(456.2854, 1510.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H37 N O5","Frequency":"11","HMP ID":"","LMP ID":"LMFA03010218"},{"Metabolite":"Phe Phe Ile","Annotations":"Phe Phe Ile [ C24 H31 N3 O4, overall=93.96, db=93.96, METLIN ID=22412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Ile","Ionization mode":"-","Mass":"471.2354","Retention Time":"6.7059093","Score":"93.96","KEGG ID":"","MS1 Composite Spectrum":"(470.2281, 11034.02)(471.2322, 2932.64)(472.2358, 601.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 N3 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Physoperuvine","Annotations":"Physoperuvine [ C8 H15 N O, overall=98.13, db=98.13, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ]","CAS Number":"60723-27-5","ChEBI ID":"","Compound Name":"Physoperuvine","Ionization mode":"+","Mass":"141.1159","Retention Time":"3.0095453","Score":"98.13","KEGG ID":"C10864","MS1 Composite Spectrum":"(164.107, 2723.96)(142.1227, 112121.5)(143.1253, 8685.13)(159.1497, 736482.94)(160.1528, 75887.28)(161.1553, 4715.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))","Annotations":"PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) [ C48 H81 O13 P, overall=62.80, db=62.80, Lipid ID=LMGP06010274, METLIN ID=80296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))","Ionization mode":"-","Mass":"942.5411","Retention Time":"10.593454","Score":"62.8","KEGG ID":"","MS1 Composite Spectrum":"(941.5338, 3003.99)(942.5374, 1821.38)(943.537, 762.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H81 O13 P","Frequency":"11","HMP ID":"","LMP ID":"LMGP06010274"},{"Metabolite":"PS(O-20:0/14:1(9Z))","Annotations":"PS(O-20:0/14:1(9Z)) [ C40 H78 N O9 P, overall=10.70, db=10.70, Lipid ID=LMGP03020044, METLIN ID=78691 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-20:0/14:1(9Z))","Ionization mode":"+","Mass":"747.547","Retention Time":"0.9040909","Score":"10.7","KEGG ID":"","MS1 Composite Spectrum":"(770.5382, 17475.0)(748.5541, 2454.49)(765.5799, 9630.91)(766.6038, 6418.55)(767.5771, 10501.65)(768.5974, 1759.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H78 N O9 P","Frequency":"11","HMP ID":"","LMP ID":"LMGP03020044"},{"Metabolite":"Quinagolide","Annotations":"Quinagolide [ C20 H33 N3 O3 S, overall=87.72, db=87.72, CAS ID=87056-78-8, METLIN ID=2207 ]","CAS Number":"87056-78-8","ChEBI ID":"","Compound Name":"Quinagolide","Ionization mode":"+","Mass":"417.2052","Retention Time":"6.649454","Score":"87.72","KEGG ID":"","MS1 Composite Spectrum":"(418.2125, 125009.8)(419.2157, 35247.25)(420.219, 5826.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 N3 O3 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Risperidone","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=91.58, db=91.58, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone","Ionization mode":"-","Mass":"470.2323","Retention Time":"7.4231815","Score":"91.58","KEGG ID":"C07238","MS1 Composite Spectrum":"(469.2251, 124125.77)(470.2284, 33695.0)(471.2277, 10345.28)(472.2291, 1819.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"11","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Saquinavir","Annotations":"Saquinavir [ C38 H50 N6 O5, overall=58.49, db=58.49, CAS ID=127779-20-8, KEGG ID=C07243, METLIN ID=2394 ]","CAS Number":"127779-20-8","ChEBI ID":"","Compound Name":"Saquinavir","Ionization mode":"+","Mass":"687.4128","Retention Time":"12.51909","Score":"58.49","KEGG ID":"C07243","MS1 Composite Spectrum":"(688.4205, 5610.64)(689.4241, 2795.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H50 N6 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Sucralose","Annotations":"Sucralose [ C12 H19 Cl3 O8, overall=98.84, db=98.84, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ]","CAS Number":"56038-13-2","ChEBI ID":"","Compound Name":"Sucralose","Ionization mode":"+","Mass":"396.0147","Retention Time":"5.0423636","Score":"98.84","KEGG ID":"C12285","MS1 Composite Spectrum":"(419.0043, 159866.25)(420.0082, 23408.52)(421.0015, 154923.25)(422.0045, 22290.09)(422.9988, 53361.65)(424.0014, 6795.74)(424.9968, 6897.35)(414.0488, 56377.35)(415.0515, 8134.17)(416.0459, 56146.71)(417.0491, 7984.33)(418.0432, 17978.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 Cl3 O8","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"THA +9.6845455","Annotations":"THA [ C24 H36 O2, overall=99.63, db=99.63, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +9.6845455","Ionization mode":"+","Mass":"356.2718","Retention Time":"9.6845455","Score":"99.63","KEGG ID":"","MS1 Composite Spectrum":"(357.2789, 53614.66)(358.2822, 14748.69)(359.2848, 2299.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"11","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Tricaine","Annotations":"Tricaine [ C9 H11 N O2, overall=46.00, db=46.00, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ]","CAS Number":"582-33-2","ChEBI ID":"","Compound Name":"Tricaine","Ionization mode":"+","Mass":"183.0912","Retention Time":"1.388","Score":"46","KEGG ID":"C18090","MS1 Composite Spectrum":"(166.0868, 15459.36)(389.173, 2666.31)(184.0976, 13904.18)(185.0975, 3422.32)(201.1255, 6506.84)(384.2101, 1320.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Trigonelline","Annotations":"Trigonelline [ C7 H8 N O2, overall=87.45, db=87.45, CAS ID=535-83-1, KEGG ID=C01004, METLIN ID=273, HMP ID=HMDB00875 ]","CAS Number":"535-83-1","ChEBI ID":"","Compound Name":"Trigonelline","Ionization mode":"+","Mass":"137.0479","Retention Time":"1.0162727","Score":"87.45","KEGG ID":"C01004","MS1 Composite Spectrum":"(160.0369, 1849.03)(138.0552, 127921.16)(139.0583, 10864.4)(155.0821, 7218.7)(156.0786, 2048.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N O2","Frequency":"11","HMP ID":"HMDB00875","LMP ID":""},{"Metabolite":"Tuliposide A","Annotations":"Tuliposide A [ C11 H18 O8, overall=81.26, db=81.26, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ]","CAS Number":"19870-30-5","ChEBI ID":"","Compound Name":"Tuliposide A","Ionization mode":"+","Mass":"278.1006","Retention Time":"1.3415455","Score":"81.26","KEGG ID":"C08561","MS1 Composite Spectrum":"(301.09, 20663.37)(302.0927, 3202.43)(296.1344, 10019.61)(297.1396, 1524.53)(298.125, 1790.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"UDP-L-Ara4O","Annotations":"UDP-L-Ara4O [ C14 H20 N2 O16 P2, overall=54.56, db=54.56, CAS ID=, KEGG ID=C16155, METLIN ID=63217 ]","CAS Number":"","ChEBI ID":"","Compound Name":"UDP-L-Ara4O","Ionization mode":"+","Mass":"556.0057","Retention Time":"6.6097274","Score":"54.56","KEGG ID":"C16155","MS1 Composite Spectrum":"(557.0136, 210847.52)(558.0161, 34861.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O16 P2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Xestoaminol C +10.344819","Annotations":"Xestoaminol C [ C14 H31 N O, overall=99.79, db=99.79, Lipid ID=LMSP01080033, METLIN ID=53933 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Xestoaminol C +10.344819","Ionization mode":"+","Mass":"229.2412","Retention Time":"10.344819","Score":"99.79","KEGG ID":"","MS1 Composite Spectrum":"(230.2485, 17694.55)(231.252, 3205.96)(459.4883, 47671.29)(460.4918, 14820.17)(461.4947, 2532.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N O","Frequency":"11","HMP ID":"","LMP ID":"LMSP01080033"},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +9.3559","Annotations":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=40.88, db=40.88, KEGG ID=C04875, METLIN ID=66272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +9.3559","Ionization mode":"+","Mass":"293.2013","Retention Time":"9.3559","Score":"40.88","KEGG ID":"C04875","MS1 Composite Spectrum":"(316.189, 5274.46)(317.1908, 1969.77)(294.209, 7946.6)(295.2229, 1488.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -4.9524994","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=98.82, db=98.82, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -4.9524994","Ionization mode":"-","Mass":"286.1774","Retention Time":"4.9524994","Score":"98.82","KEGG ID":"","MS1 Composite Spectrum":"(571.3467, 4195.31)(572.3505, 1504.9)(285.1704, 135037.58)(286.1735, 21032.59)(287.1754, 3009.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"10","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline -1.3878","Annotations":"(2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=79.91, db=79.91, KEGG ID=C17366, METLIN ID=71640 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,5S)-trans-Carboxymethylproline -1.3878","Ionization mode":"-","Mass":"173.0687","Retention Time":"1.3878","Score":"79.91","KEGG ID":"C17366","MS1 Composite Spectrum":"(405.1475, 2850.61)(406.1399, 1613.49)(407.1317, 1335.29)(391.1349, 991.94)(172.0614, 36199.14)(173.0613, 2450.33)(232.0814, 937.67)(218.0679, 1136.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=84.09, db=84.09, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid","Ionization mode":"-","Mass":"244.1306","Retention Time":"5.2699","Score":"84.09","KEGG ID":"C11405","MS1 Composite Spectrum":"(243.1234, 28633.35)(244.1269, 4521.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"10","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"(4OH,8Z,t18:1) sphingosine","Annotations":"(4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=42.54, db=42.54, Lipid ID=LMSP01080009, METLIN ID=53909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4OH,8Z,t18:1) sphingosine","Ionization mode":"+","Mass":"315.2758","Retention Time":"9.815","Score":"42.54","KEGG ID":"","MS1 Composite Spectrum":"(298.2727, 1316.16)(338.2653, 2806.56)(316.2842, 2218.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O3","Frequency":"10","HMP ID":"","LMP ID":"LMSP01080009"},{"Metabolite":"?methasone valerate +7.0387993","Annotations":"?methasone valerate [ C27 H37 F O6, overall=84.56, db=84.56, CAS ID=2152-44-5, METLIN ID=3937 ]","CAS Number":"2152-44-5","ChEBI ID":"","Compound Name":"?methasone valerate +7.0387993","Ionization mode":"+","Mass":"493.2861","Retention Time":"7.0387993","Score":"84.56","KEGG ID":"","MS1 Composite Spectrum":"(494.2931, 43611.6)(495.2966, 13512.28)(496.2945, 4496.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H37 F O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3","Annotations":"1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 [ C31 H52 O5, overall=69.66, db=69.66, Lipid ID=LMST03020685, METLIN ID=42611 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3","Ionization mode":"+","Mass":"487.357","Retention Time":"14.5311","Score":"69.66","KEGG ID":"","MS1 Composite Spectrum":"(505.3909, 4635.6)(506.3937, 1628.21)(992.7486, 1587.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H52 O5","Frequency":"10","HMP ID":"","LMP ID":"LMST03020685"},{"Metabolite":"1220.8414@10.587599","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1220.8414@10.587599","Ionization mode":"-","Mass":"1220.8414","Retention Time":"10.587599","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1219.8344, 34785.16)(1220.8378, 27722.68)(1221.8407, 11280.92)(1222.8431, 3576.62)(1223.8481, 1232.72)(1265.8351, 652.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"12-oxo-10Z-octadecenoic acid","Annotations":"12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=71.26, db=71.26, METLIN ID=35813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-oxo-10Z-octadecenoic acid","Ionization mode":"+","Mass":"274.2508","Retention Time":"12.217699","Score":"71.26","KEGG ID":"","MS1 Composite Spectrum":"(297.2422, 6283.74)(298.2463, 679.12)(275.2585, 3279.05)(292.2844, 4248.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"15-hydroxy stearic acid -12.344301","Annotations":"15-hydroxy stearic acid [ C18 H36 O3, overall=71.82, db=71.82, Lipid ID=LMFA01050067, METLIN ID=35445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-hydroxy stearic acid -12.344301","Ionization mode":"-","Mass":"300.2656","Retention Time":"12.344301","Score":"71.82","KEGG ID":"","MS1 Composite Spectrum":"(299.2582, 4056.55)(300.2622, 1135.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"10","HMP ID":"","LMP ID":"LMFA01050067"},{"Metabolite":"2-(3'-Methylthio)propylmalic acid +13.1537","Annotations":"2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=62.30, db=62.30, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(3'-Methylthio)propylmalic acid +13.1537","Ionization mode":"+","Mass":"222.0573","Retention Time":"13.1537","Score":"62.3","KEGG ID":"C17214","MS1 Composite Spectrum":"(223.065, 9124.93)(224.0659, 2156.68)(225.0613, 1743.21)(445.1216, 1987.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +3.7923996","Annotations":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone [ C18 H18 O4, overall=68.98, db=68.98, Lipid ID=LMPK12120225, METLIN ID=52029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +3.7923996","Ionization mode":"+","Mass":"298.1171","Retention Time":"3.7923996","Score":"68.98","KEGG ID":"","MS1 Composite Spectrum":"(321.1064, 7206.97)(322.1183, 1372.71)(299.1253, 13151.59)(300.1293, 2247.63)(301.1345, 1190.56)(316.1502, 2157.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O4","Frequency":"10","HMP ID":"","LMP ID":"LMPK12120225"},{"Metabolite":"25-Hydroxyvitamin D2 25-(beta-glucuronide)","Annotations":"25-Hydroxyvitamin D2 25-(beta-glucuronide) [ C34 H52 O8, overall=92.79, db=92.79, KEGG ID=C03033, METLIN ID=61674, HMP ID=HMDB10360 ]","CAS Number":"","ChEBI ID":"","Compound Name":"25-Hydroxyvitamin D2 25-(beta-glucuronide)","Ionization mode":"-","Mass":"588.3646","Retention Time":"9.4534","Score":"92.79","KEGG ID":"C03033","MS1 Composite Spectrum":"(587.3571, 16303.68)(588.3608, 6522.06)(589.3624, 1576.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H52 O8","Frequency":"10","HMP ID":"HMDB10360","LMP ID":""},{"Metabolite":"27-Norcholestanehexol","Annotations":"27-Norcholestanehexol [ C26 H46 O6, overall=71.93, db=71.93, Lipid ID=LMST04020029, METLIN ID=57911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"27-Norcholestanehexol","Ionization mode":"+","Mass":"454.3287","Retention Time":"13.4602995","Score":"71.93","KEGG ID":"","MS1 Composite Spectrum":"(455.3346, 14367.3)(456.338, 3895.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H46 O6","Frequency":"10","HMP ID":"","LMP ID":"LMST04020029"},{"Metabolite":"2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +6.5264006","Annotations":"2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate [ C9 H16 N5 O15 P3, overall=51.78, db=51.78, METLIN ID=5984, HMP ID=HMDB01073 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +6.5264006","Ionization mode":"+","Mass":"526.9895","Retention Time":"6.5264006","Score":"51.78","KEGG ID":"","MS1 Composite Spectrum":"(527.9969, 204970.75)(528.9988, 12228.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N5 O15 P3","Frequency":"10","HMP ID":"HMDB01073","LMP ID":""},{"Metabolite":"2-Chloro-3-oxoadipate","Annotations":"2-Chloro-3-oxoadipate [ C6 H7 Cl O5, overall=73.40, db=73.40, KEGG ID=C12836, METLIN ID=69493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Chloro-3-oxoadipate","Ionization mode":"-","Mass":"194.0007","Retention Time":"0.8125","Score":"73.4","KEGG ID":"C12836","MS1 Composite Spectrum":"(192.9933, 11840.0)(193.9955, 1271.44)(194.9904, 3984.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 Cl O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=97.04, db=97.04, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate","Ionization mode":"+","Mass":"162.0534","Retention Time":"0.9429","Score":"97.04","KEGG ID":"C03979","MS1 Composite Spectrum":"(145.0496, 15867.21)(163.061, 11072.83)(180.0869, 75500.99)(181.0899, 5504.56)(182.0956, 2155.16)(342.1397, 9342.59)(343.1463, 1959.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-4-methylthiobutanoic acid","Annotations":"2-Oxo-4-methylthiobutanoic acid [ C5 H8 O3 S, overall=97.82, db=97.82, CAS ID=583-92-6, KEGG ID=C01180, METLIN ID=6319, HMP ID=HMDB01553 ]","CAS Number":"583-92-6","ChEBI ID":"","Compound Name":"2-Oxo-4-methylthiobutanoic acid","Ionization mode":"+","Mass":"148.0198","Retention Time":"0.9728001","Score":"97.82","KEGG ID":"C01180","MS1 Composite Spectrum":"(149.0268, 5155.07)(166.0538, 174981.0)(167.0566, 11269.15)(168.0509, 7916.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3 S","Frequency":"10","HMP ID":"HMDB01553","LMP ID":""},{"Metabolite":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate -10.5005","Annotations":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=59.70, db=59.70, CAS ID=141-37-7, KEGG ID=C19417, METLIN ID=73120 ]","CAS Number":"141-37-7","ChEBI ID":"","Compound Name":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate -10.5005","Ionization mode":"-","Mass":"280.1702","Retention Time":"10.5005","Score":"59.7","KEGG ID":"C19417","MS1 Composite Spectrum":"(279.1633, 5687.48)(280.1672, 991.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.1107","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=98.68, db=98.68, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.1107","Ionization mode":"+","Mass":"390.2773","Retention Time":"9.1107","Score":"98.68","KEGG ID":"C11637","MS1 Composite Spectrum":"(373.2742, 6590.13)(413.2666, 37847.51)(414.2704, 10659.0)(415.2728, 1818.22)(803.5442, 1376.03)(391.2846, 35476.52)(392.2879, 9821.16)(393.2908, 1987.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"398.7414@5.8198","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"398.7414@5.8198","Ionization mode":"+","Mass":"398.7414","Retention Time":"5.8198","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(399.7489, 166243.23)(400.7515, 11186.98)(416.7697, 163921.53)(417.7716, 10840.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +1.8041","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=99.70, db=99.70, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal +1.8041","Ionization mode":"+","Mass":"115.0634","Retention Time":"1.8041","Score":"99.7","KEGG ID":"C18170","MS1 Composite Spectrum":"(138.0528, 35457.79)(139.0564, 1678.79)(253.1167, 12026.85)(116.0707, 662184.9)(117.074, 40759.04)(118.0816, 2644.67)(231.1349, 53756.68)(232.1378, 6994.95)(233.1395, 1222.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deazaneplanocin A +1.3970999","Annotations":"3-Deazaneplanocin A [ C12 H14 N4 O3, overall=87.54, db=87.54, CAS ID=102052-95-9, METLIN ID=64841 ]","CAS Number":"102052-95-9","ChEBI ID":"","Compound Name":"3-Deazaneplanocin A +1.3970999","Ionization mode":"+","Mass":"279.1325","Retention Time":"1.3970999","Score":"87.54","KEGG ID":"","MS1 Composite Spectrum":"(262.1323, 4689.13)(280.1411, 101477.88)(281.1448, 17199.95)(282.1357, 4441.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N4 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid +6.4586997","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=75.65, db=75.65, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +6.4586997","Ionization mode":"+","Mass":"246.1475","Retention Time":"6.4586997","Score":"75.65","KEGG ID":"","MS1 Composite Spectrum":"(229.1442, 8439.77)(230.1448, 1848.09)(269.1367, 11983.74)(270.1401, 2337.61)(247.1558, 4599.99)(264.1808, 9525.5)(265.1834, 2776.25)(493.304, 5503.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"10","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-Mercapto-2-mercaptomethylpropanoate","Annotations":"3-Mercapto-2-mercaptomethylpropanoate [ C4 H8 O2 S2, overall=34.12, db=34.12, KEGG ID=C04371, METLIN ID=66171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Mercapto-2-mercaptomethylpropanoate","Ionization mode":"+","Mass":"169.0232","Retention Time":"0.8365","Score":"34.12","KEGG ID":"C04371","MS1 Composite Spectrum":"(170.0301, 20392.84)(171.0322, 3947.13)(172.0202, 14517.3)(173.0229, 676.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O2 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Trimethylammonio)but-2-enoate +1.4025","Annotations":"4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=18.79, db=18.79, KEGG ID=C04114, METLIN ID=66118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Trimethylammonio)but-2-enoate +1.4025","Ionization mode":"+","Mass":"143.0949","Retention Time":"1.4025","Score":"18.79","KEGG ID":"C04114","MS1 Composite Spectrum":"(166.0874, 2054.57)(144.1022, 68893.55)(145.1042, 7070.52)(146.0929, 28352.75)(147.0955, 1689.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +3.1338997","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=94.77, db=94.77, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +3.1338997","Ionization mode":"+","Mass":"208.122","Retention Time":"3.1338997","Score":"94.77","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1293, 27288.41)(210.1291, 6844.52)(226.156, 308456.4)(227.1588, 42793.8)(228.164, 5706.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -4.4744997","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=99.42, db=99.42, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -4.4744997","Ionization mode":"-","Mass":"161.0474","Retention Time":"4.4744997","Score":"99.42","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.04, 10477.81)(161.0441, 1267.04)(206.0458, 374419.56)(207.0487, 46737.29)(208.0509, 5564.55)(209.0555, 251.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-O-alpha-Cadinylangolensin","Annotations":"4-O-alpha-Cadinylangolensin [ C31 H40 O4, overall=43.16, db=43.16, Lipid ID=LMPK12160053, METLIN ID=53226 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-O-alpha-Cadinylangolensin","Ionization mode":"+","Mass":"459.2681","Retention Time":"11.6568","Score":"43.16","KEGG ID":"","MS1 Composite Spectrum":"(477.3014, 3951.32)(936.567, 2890.04)(937.5709, 1875.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H40 O4","Frequency":"10","HMP ID":"","LMP ID":"LMPK12160053"},{"Metabolite":"4-Oxovalproic acid +1.0214","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=86.02, db=86.02, CAS 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ID":""},{"Metabolite":"570.6814@6.6496","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"570.6814@6.6496","Ionization mode":"+","Mass":"570.6814","Retention Time":"6.6496","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(571.6887, 184260.61)(572.6911, 30373.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"591.5772@0.89229995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"591.5772@0.89229995","Ionization mode":"-","Mass":"591.5772","Retention Time":"0.89229995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1182.1526, 1681.87)(1183.148, 1555.29)(590.5684, 11258.44)(591.5665, 9205.93)(592.5561, 8068.37)(593.5669, 3362.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"739.6314@0.90489995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"739.6314@0.90489995","Ionization mode":"+","Mass":"739.6314","Retention 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Spectrum":"(820.4238, 4980.57)(821.4082, 3668.36)(822.4092, 7138.11)(823.4035, 5726.3)(824.3967, 7863.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"8-Hydroxyadenine","Annotations":"8-Hydroxyadenine [ C5 H5 N5 O, overall=85.42, db=85.42, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ]","CAS Number":"21149-26-8","ChEBI ID":"","Compound Name":"8-Hydroxyadenine","Ionization mode":"+","Mass":"151.0499","Retention Time":"3.0957","Score":"85.42","KEGG ID":"","MS1 Composite Spectrum":"(152.0571, 136477.02)(153.0599, 10261.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N5 O","Frequency":"10","HMP ID":"HMDB00542","LMP ID":""},{"Metabolite":"8Z-heptadecenoic acid","Annotations":"8Z-heptadecenoic acid [ C17 H32 O2, overall=44.62, db=44.62, METLIN ID=34952 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8Z-heptadecenoic acid","Ionization mode":"+","Mass":"268.2403","Retention Time":"11.8765","Score":"44.62","KEGG ID":"","MS1 Composite Spectrum":"(291.23, 2259.43)(269.2484, 4331.19)(286.2725, 1577.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"9,12-dioxo-dodecanoic acid +7.5603","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=82.15, db=82.15, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid +7.5603","Ionization mode":"+","Mass":"228.1368","Retention Time":"7.5603","Score":"82.15","KEGG ID":"","MS1 Composite Spectrum":"(211.1337, 22122.31)(212.1379, 3455.76)(251.1264, 32315.68)(252.1301, 4437.11)(229.1444, 27930.58)(230.1477, 3994.33)(246.1708, 8704.9)(247.1771, 2497.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"10","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"A 80987 +13.735001","Annotations":"A 80987 [ C37 H43 N5 O6, overall=46.19, db=46.19, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ]","CAS Number":"144141-97-9","ChEBI ID":"","Compound Name":"A 80987 +13.735001","Ionization mode":"+","Mass":"653.325","Retention Time":"13.735001","Score":"46.19","KEGG ID":"C15661","MS1 Composite Spectrum":"(654.3323, 3071.24)(655.335, 1854.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H43 N5 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Acarbose (M8)","Annotations":"Acarbose (M8) [ C12 H23 N O9, overall=51.60, db=51.60, CAS ID=, METLIN ID=766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acarbose (M8)","Ionization mode":"+","Mass":"325.1372","Retention Time":"0.94220006","Score":"51.6","KEGG ID":"","MS1 Composite Spectrum":"(308.1351, 6878.15)(309.1355, 1562.03)(348.1292, 3099.47)(326.1449, 7430.5)(327.1527, 1963.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O9","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"AF-2","Annotations":"AF-2 [ C11 H8 N2 O5, overall=63.06, db=63.06, CAS ID=3688-53-7, KEGG ID=C19558, METLIN ID=73228 ]","CAS Number":"3688-53-7","ChEBI ID":"","Compound Name":"AF-2","Ionization mode":"-","Mass":"248.0464","Retention Time":"1.3884001","Score":"63.06","KEGG ID":"C19558","MS1 Composite Spectrum":"(247.0391, 57618.57)(248.0385, 7537.96)(249.0372, 3043.1)(307.0642, 738.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 N2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Amylcinnamaldehyde","Annotations":"alpha-Amylcinnamaldehyde [ C14 H18 O, overall=96.05, db=96.05, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ]","CAS Number":"122-40-7","ChEBI ID":"","Compound Name":"alpha-Amylcinnamaldehyde","Ionization mode":"+","Mass":"224.1169","Retention Time":"1.0603","Score":"96.05","KEGG ID":"C12288","MS1 Composite Spectrum":"(225.1244, 329450.97)(226.1274, 42914.63)(227.1296, 5130.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a monosaccharide +6.4822006","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=84.84, db=84.84, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide +6.4822006","Ionization mode":"+","Mass":"759.4557","Retention Time":"6.4822006","Score":"84.84","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.463, 85661.23)(761.4661, 30374.82)(762.4683, 3158.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin","Annotations":"Bestatin [ C16 H24 N2 O4, overall=73.93, db=73.93, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin","Ionization mode":"+","Mass":"308.174","Retention Time":"4.5762997","Score":"73.93","KEGG ID":"C00732","MS1 Composite Spectrum":"(309.1813, 33917.37)(310.184, 7444.41)(311.191, 4241.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe -7.4078","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=62.97, db=62.97, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe -7.4078","Ionization mode":"-","Mass":"608.3189","Retention Time":"7.4078","Score":"62.97","KEGG ID":"","MS1 Composite Spectrum":"(607.3116, 2572.41)(608.3152, 1544.4)(609.3259, 1225.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H11 N5 +1.124","Annotations":"[ C10 H11 N5, overall=43.25, db=0.00, mfg=86.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H11 N5 +1.124","Ionization mode":"+","Mass":"201.1009","Retention Time":"1.124","Score":"43.25","KEGG ID":"","MS1 Composite Spectrum":"(202.1082, 44573.08)(203.1109, 5419.97)(219.1345, 4904.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H15 Cl N2 O5","Annotations":"[ C10 H15 Cl N2 O5, overall=49.44, db=0.00, mfg=98.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H15 Cl N2 O5","Ionization mode":"-","Mass":"278.0666","Retention Time":"3.4045997","Score":"49.44","KEGG ID":"","MS1 Composite Spectrum":"(277.0593, 50038.52)(278.0628, 6044.39)(279.0566, 16859.55)(280.0595, 2423.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 Cl N2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 N3 O6 S3","Annotations":"[ C10 H4 N3 O6 S3, overall=44.14, db=0.00, mfg=88.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 N3 O6 S3","Ionization mode":"-","Mass":"357.9261","Retention Time":"0.6817","Score":"44.14","KEGG ID":"","MS1 Composite Spectrum":"(356.9194, 5073.48)(357.9178, 894.03)(358.9167, 866.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 N3 O6 S3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H Cl N2 O10 S2","Annotations":"[ C11 H Cl N2 O10 S2, overall=40.59, db=0.00, mfg=81.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H Cl N2 O10 S2","Ionization mode":"+","Mass":"419.8768","Retention Time":"0.88100004","Score":"40.59","KEGG ID":"","MS1 Composite Spectrum":"(420.8844, 53836.99)(421.8873, 3405.42)(422.8824, 17652.95)(840.7548, 4541.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H Cl N2 O10 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H8 Cl","Annotations":"[ C11 H8 Cl, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H8 Cl","Ionization mode":"-","Mass":"175.0315","Retention Time":"0.9634","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(349.055, 2367.4)(174.0241, 5591.42)(220.0292, 4339.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 Cl","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H Cl3 N5 O11 S2","Annotations":"[ C12 H Cl3 N5 O11 S2, overall=39.28, db=0.00, mfg=78.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H Cl3 N5 O11 S2","Ionization mode":"-","Mass":"559.8167","Retention Time":"0.87460005","Score":"39.28","KEGG ID":"","MS1 Composite Spectrum":"(558.8094, 27547.81)(559.8106, 2145.21)(560.8072, 26048.29)(561.8098, 1929.95)(562.8033, 11109.14)(563.8058, 1302.78)(564.7944, 4687.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H Cl3 N5 O11 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H16 N6","Annotations":"[ C12 H16 N6, overall=49.11, db=0.00, mfg=98.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H16 N6","Ionization mode":"+","Mass":"244.1431","Retention Time":"1.4023","Score":"49.11","KEGG ID":"","MS1 Composite Spectrum":"(227.1398, 8908.97)(267.1351, 4453.15)(245.1507, 238097.27)(246.1537, 34105.96)(247.1524, 5115.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H18 N9 O3","Annotations":"[ C12 H18 N9 O3, overall=42.43, db=0.00, mfg=84.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H18 N9 O3","Ionization mode":"+","Mass":"336.1533","Retention Time":"1.08","Score":"42.43","KEGG ID":"","MS1 Composite Spectrum":"(359.1435, 2519.44)(337.1611, 29795.54)(338.1636, 5310.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N9 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H26 O8","Annotations":"[ C12 H26 O8, overall=47.98, db=0.00, mfg=95.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 O8","Ionization mode":"+","Mass":"298.1632","Retention Time":"3.4227002","Score":"47.98","KEGG ID":"","MS1 Composite Spectrum":"(321.1524, 73613.96)(322.1562, 10587.04)(323.1572, 4158.51)(299.1705, 74034.73)(300.1744, 10476.08)(301.174, 7854.27)(302.1723, 1218.73)(316.1972, 3753.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O8","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 N4 O5","Annotations":"[ C13 H14 N4 O5, overall=41.09, db=0.00, mfg=82.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 N4 O5","Ionization mode":"+","Mass":"306.0957","Retention Time":"1.2821","Score":"41.09","KEGG ID":"","MS1 Composite Spectrum":"(289.0917, 1734.27)(329.0849, 7095.67)(330.0883, 1325.96)(307.1014, 2796.99)(324.1297, 7056.71)(325.1304, 1287.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 N7 O","Annotations":"[ C13 H14 N7 O, overall=37.67, db=0.00, mfg=75.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 N7 O","Ionization mode":"+","Mass":"284.1269","Retention Time":"6.5794997","Score":"37.67","KEGG ID":"","MS1 Composite Spectrum":"(267.1219, 6612.44)(268.1254, 1541.68)(307.1165, 7315.68)(285.1341, 5333.28)(302.161, 2330.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N7 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H25 N O2","Annotations":"[ C13 H25 N O2, overall=37.86, db=0.00, mfg=75.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H25 N O2","Ionization mode":"+","Mass":"227.1892","Retention Time":"8.7161","Score":"37.86","KEGG ID":"","MS1 Composite Spectrum":"(250.1785, 8122.42)(251.1771, 1948.41)(228.1964, 20975.01)(229.1989, 4494.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H28 O3 S2","Annotations":"[ C13 H28 O3 S2, overall=41.28, db=0.00, mfg=82.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H28 O3 S2","Ionization mode":"+","Mass":"296.1474","Retention Time":"3.4933999","Score":"41.28","KEGG ID":"","MS1 Composite Spectrum":"(319.1366, 22701.51)(320.1442, 2968.48)(321.1468, 2583.06)(297.1547, 37101.29)(298.1594, 6773.34)(299.1653, 3216.11)(314.1812, 15166.91)(315.1821, 3573.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H28 O3 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1504.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 Cl N2 O5 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H N3 O4 S3","Annotations":"[ C17 H N3 O4 S3, overall=44.67, db=0.00, mfg=89.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H N3 O4 S3","Ionization mode":"+","Mass":"406.9134","Retention Time":"0.92080003","Score":"44.67","KEGG ID":"","MS1 Composite Spectrum":"(407.9207, 8899.71)(408.9211, 2101.24)(409.9204, 1696.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H N3 O4 S3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O3","Annotations":"[ C17 H24 N2 O3, overall=49.65, db=0.00, mfg=99.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O3","Ionization mode":"+","Mass":"304.1791","Retention Time":"7.2663","Score":"49.65","KEGG ID":"","MS1 Composite Spectrum":"(327.1682, 88723.76)(328.1714, 16599.07)(329.175, 2672.3)(631.3458, 9477.79)(632.3487, 3711.16)(305.1865, 219886.1)(306.1896, 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Composite Spectrum":"(759.6159, 1978.01)(760.6188, 1611.36)(761.6191, 775.78)(805.6222, 8371.51)(806.6242, 5178.53)(807.6193, 2863.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H88 O2 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H60 Cl3 N6 S","Annotations":"[ C49 H60 Cl3 N6 S, overall=40.46, db=0.00, mfg=80.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H60 Cl3 N6 S","Ionization mode":"-","Mass":"869.3657","Retention Time":"0.8913","Score":"40.46","KEGG ID":"","MS1 Composite Spectrum":"(868.3595, 6253.96)(869.3602, 4265.21)(870.3575, 5880.1)(871.3605, 3164.71)(872.3538, 4570.82)(873.3719, 1530.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H60 Cl3 N6 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H N O3 S +0.8422001","Annotations":"[ C5 H N O3 S, overall=40.38, db=0.00, mfg=80.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H N O3 S +0.8422001","Ionization mode":"+","Mass":"154.9679","Retention 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11635.21)(291.0312, 6640.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 Cl N4 O S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H11 N O4","Annotations":"[ C8 H11 N O4, overall=42.47, db=0.00, mfg=84.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H11 N O4","Ionization mode":"+","Mass":"185.0692","Retention Time":"2.1166","Score":"42.47","KEGG ID":"","MS1 Composite Spectrum":"(208.0587, 3193.43)(186.0766, 25048.33)(187.0796, 2786.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H18 O5","Annotations":"[ C8 H18 O5, overall=41.52, db=0.00, mfg=83.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H18 O5","Ionization mode":"+","Mass":"194.1159","Retention Time":"3.6405997","Score":"41.52","KEGG ID":"","MS1 Composite Spectrum":"(217.1031, 2150.06)(195.1231, 26876.59)(196.1272, 3128.58)(212.15, 4259.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 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ID":""},{"Metabolite":"C9 H14","Annotations":"[ C9 H14, overall=37.15, db=0.00, mfg=74.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14","Ionization mode":"+","Mass":"122.1093","Retention Time":"5.2757006","Score":"37.15","KEGG ID":"","MS1 Composite Spectrum":"(123.1166, 14096.83)(124.1194, 1522.57)(125.1073, 789.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H18 N2 O","Annotations":"[ C9 H18 N2 O, overall=48.05, db=0.00, mfg=96.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H18 N2 O","Ionization mode":"+","Mass":"170.1425","Retention Time":"0.94200003","Score":"48.05","KEGG ID":"","MS1 Composite Spectrum":"(171.1491, 37879.23)(172.1524, 4519.84)(188.1764, 892647.3)(189.1782, 111055.75)(190.1792, 8108.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H4 N O S","Annotations":"[ C9 H4 N O S, overall=33.92, db=0.00, mfg=67.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H4 N O S","Ionization mode":"-","Mass":"174.0016","Retention Time":"0.8292999","Score":"33.92","KEGG ID":"","MS1 Composite Spectrum":"(172.9944, 24977.31)(173.9957, 4257.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 N O S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa +3.5523","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=79.03, db=79.03, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa +3.5523","Ionization mode":"+","Mass":"226.0959","Retention Time":"3.5523","Score":"79.03","KEGG ID":"C07562","MS1 Composite Spectrum":"(209.0941, 2416.37)(249.0857, 5277.6)(227.1037, 28391.45)(228.1082, 5191.6)(229.1074, 1482.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Carpipramine","Annotations":"Carpipramine [ C28 H38 N4 O, overall=56.24, db=56.24, CAS ID=100482-23-3, KEGG ID=C12896, METLIN ID=69506 ]","CAS Number":"100482-23-3","ChEBI ID":"","Compound Name":"Carpipramine","Ionization mode":"+","Mass":"468.2873","Retention Time":"6.3042","Score":"56.24","KEGG ID":"C12896","MS1 Composite Spectrum":"(469.295, 130620.49)(470.2979, 5655.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 N4 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10598","Annotations":"CAY10598 [ C21 H29 N5 O2, overall=41.38, db=41.38, CAS ID=346673-06-1, METLIN ID=45515 ]","CAS Number":"346673-06-1","ChEBI ID":"","Compound Name":"CAY10598","Ionization mode":"+","Mass":"383.2285","Retention Time":"6.0085998","Score":"41.38","KEGG ID":"","MS1 Composite Spectrum":"(384.2342, 1859.55)(401.2625, 135349.48)(402.2654, 15791.16)(784.4896, 38363.95)(785.4935, 14497.49)(786.4962, 4376.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 N5 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Chloromebuform +8.3107","Annotations":"Chloromebuform [ C13 H19 Cl N2, overall=41.88, db=41.88, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ]","CAS Number":"37407-77-5","ChEBI ID":"","Compound Name":"Chloromebuform +8.3107","Ionization mode":"+","Mass":"238.1214","Retention Time":"8.3107","Score":"41.88","KEGG ID":"C19037","MS1 Composite Spectrum":"(261.1106, 14983.53)(262.114, 2330.24)(239.1296, 7991.31)(240.1325, 2184.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Caryophyllene +10.4187","Annotations":"cis-Caryophyllene [ C14 H22, overall=95.79, db=95.79, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene +10.4187","Ionization mode":"+","Mass":"190.1728","Retention Time":"10.4187","Score":"95.79","KEGG ID":"","MS1 Composite Spectrum":"(191.1802, 114003.55)(192.1835, 17488.37)(193.1914, 2132.58)(208.2061, 2228.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Convicine","Annotations":"Convicine [ C10 H15 N3 O8, overall=76.58, db=76.58, CAS ID=19286-37-4, KEGG ID=C08430, METLIN ID=66969 ]","CAS Number":"19286-37-4","ChEBI ID":"","Compound Name":"Convicine","Ionization mode":"-","Mass":"305.0853","Retention Time":"3.405","Score":"76.58","KEGG ID":"C08430","MS1 Composite Spectrum":"(304.078, 10890.2)(305.0794, 1772.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O8","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Costatone","Annotations":"Costatone [ C10 H12 Br2 Cl2 O2, overall=35.88, db=35.88, CAS ID=63023-59-6, KEGG ID=C17104, METLIN ID=71563 ]","CAS Number":"63023-59-6","ChEBI ID":"","Compound Name":"Costatone","Ionization mode":"+","Mass":"391.8555","Retention Time":"0.8875","Score":"35.88","KEGG ID":"C17104","MS1 Composite Spectrum":"(414.8451, 25382.65)(806.6996, 6929.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 Br2 Cl2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Crassin Acetate","Annotations":"Crassin Acetate [ C22 H32 O5, overall=67.75, db=67.75, CAS ID=28068-69-1, METLIN ID=43734 ]","CAS Number":"28068-69-1","ChEBI ID":"","Compound Name":"Crassin Acetate","Ionization mode":"+","Mass":"359.1995","Retention Time":"5.8946","Score":"67.75","KEGG ID":"","MS1 Composite Spectrum":"(377.2335, 16715.68)(378.2353, 2554.83)(736.4327, 12813.35)(737.4358, 5475.36)(738.4375, 1538.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Credazine","Annotations":"Credazine [ C11 H10 N2 O, overall=55.09, db=55.09, CAS ID=14491-59-9, KEGG ID=C19116, METLIN ID=72858 ]","CAS Number":"14491-59-9","ChEBI ID":"","Compound Name":"Credazine","Ionization mode":"+","Mass":"186.0762","Retention Time":"1.4009","Score":"55.09","KEGG ID":"C19116","MS1 Composite Spectrum":"(209.0655, 23000.97)(210.0759, 4661.14)(395.1411, 3652.4)(187.0865, 26467.84)(188.096, 6362.85)(189.0886, 4540.43)(390.1856, 2842.31)(391.1817, 1494.46)(373.1657, 1465.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N2 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxymiroestrol +11.6236","Annotations":"Deoxymiroestrol [ C20 H22 O5, overall=80.51, db=80.51, KEGG ID=C18164, METLIN ID=72068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxymiroestrol +11.6236","Ionization mode":"+","Mass":"342.1473","Retention Time":"11.6236","Score":"80.51","KEGG ID":"C18164","MS1 Composite Spectrum":"(365.136, 26658.37)(366.1394, 6971.47)(343.1541, 18906.79)(344.1578, 4630.24)(360.1807, 12793.91)(361.1846, 3105.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethoxane -5.4481","Annotations":"Dimethoxane [ C8 H14 O4, overall=84.19, db=84.19, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ]","CAS Number":"828-00-2","ChEBI ID":"","Compound Name":"Dimethoxane -5.4481","Ionization mode":"-","Mass":"174.089","Retention Time":"5.4481","Score":"84.19","KEGG ID":"C19402","MS1 Composite Spectrum":"(173.0817, 22594.06)(174.0852, 2699.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Disulfoton","Annotations":"Disulfoton [ C8 H19 O2 P S3, overall=25.45, db=25.45, CAS ID=298-04-4, KEGG ID=C18400, METLIN ID=44559 ]","CAS Number":"298-04-4","ChEBI ID":"","Compound Name":"Disulfoton","Ionization mode":"-","Mass":"274.0299","Retention Time":"0.9634","Score":"25.45","KEGG ID":"C18400","MS1 Composite Spectrum":"(273.024, 5740.8)(333.0369, 4012.02)(319.025, 2929.7)(320.0267, 1381.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 O2 P S3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"E-64","Annotations":"E-64 [ C15 H27 N5 O5, overall=83.65, db=83.65, CAS ID=66701-25-5, KEGG ID=C01341, METLIN ID=44981 ]","CAS Number":"66701-25-5","ChEBI ID":"","Compound Name":"E-64","Ionization mode":"+","Mass":"357.1998","Retention Time":"4.5558","Score":"83.65","KEGG ID":"C01341","MS1 Composite Spectrum":"(358.2072, 15333.95)(359.21, 2434.65)(360.2085, 1033.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N5 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.2193","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=63.61, db=63.61, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.2193","Ionization mode":"+","Mass":"414.2041","Retention Time":"10.2193","Score":"63.61","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1929, 7520.4)(438.1971, 3132.32)(415.2115, 6611.86)(416.215, 2863.66)(432.2396, 3668.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.622","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=73.47, db=73.47, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.622","Ionization mode":"+","Mass":"414.2045","Retention Time":"10.622","Score":"73.47","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1938, 6630.89)(438.1974, 2161.85)(415.2126, 12110.65)(416.2165, 3805.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-imidazole carboxylate","Annotations":"Ethyl-imidazole carboxylate [ C6 H8 N2 O2, overall=95.20, db=95.20, CAS ID=23785-21-9, METLIN ID=2646 ]","CAS Number":"23785-21-9","ChEBI ID":"","Compound Name":"Ethyl-imidazole carboxylate","Ionization mode":"+","Mass":"140.0586","Retention Time":"1.1319999","Score":"95.2","KEGG ID":"","MS1 Composite Spectrum":"(141.066, 218409.0)(142.0708, 15591.83)(143.0783, 1103.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine +6.624901","Annotations":"Fluvoxamine [ C15 H21 F3 N2 O2, overall=73.87, db=73.87, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ]","CAS Number":"54739-18-3","ChEBI ID":"","Compound Name":"Fluvoxamine +6.624901","Ionization mode":"+","Mass":"318.1582","Retention Time":"6.624901","Score":"73.87","KEGG ID":"C07571","MS1 Composite Spectrum":"(341.1485, 23451.2)(342.1515, 4970.75)(659.3077, 3042.88)(319.1656, 106937.85)(320.1686, 24030.65)(321.1674, 4303.48)(637.3214, 1842.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 F3 N2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"GW 627368X","Annotations":"GW 627368X [ C30 H28 N2 O6 S, overall=66.62, db=66.62, CAS ID=439288-66-1, METLIN ID=45169 ]","CAS Number":"439288-66-1","ChEBI ID":"","Compound Name":"GW 627368X","Ionization mode":"-","Mass":"544.1679","Retention Time":"11.431899","Score":"66.62","KEGG ID":"","MS1 Composite Spectrum":"(543.1606, 2909.21)(544.1625, 849.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H28 N2 O6 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"HC Yellow No. 4","Annotations":"HC Yellow No. 4 [ C10 H14 N2 O5, overall=95.83, db=95.83, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ]","CAS Number":"59820-43-8","ChEBI ID":"","Compound Name":"HC Yellow No. 4","Ionization mode":"+","Mass":"242.0911","Retention Time":"3.4166","Score":"95.83","KEGG ID":"C19431","MS1 Composite Spectrum":"(265.0803, 78189.23)(266.0839, 9736.75)(267.087, 1746.62)(507.1751, 9136.9)(508.1792, 2867.62)(243.0987, 29318.44)(244.1029, 3418.8)(245.1034, 1817.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"His Met Phe","Annotations":"His Met Phe [ C20 H27 N5 O4 S, overall=86.88, db=86.88, METLIN ID=23590 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Met Phe","Ionization mode":"-","Mass":"433.1802","Retention Time":"3.3278","Score":"86.88","KEGG ID":"","MS1 Composite Spectrum":"(432.1732, 9524.02)(433.1754, 2222.91)(434.1715, 1092.49)(478.1786, 5471.61)(479.1801, 1335.43)(480.1781, 776.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H27 N5 O4 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Homaline +6.4829993","Annotations":"Homaline [ C30 H42 N4 O2, overall=65.80, db=65.80, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ]","CAS Number":"20410-93-9","ChEBI ID":"","Compound Name":"Homaline +6.4829993","Ionization mode":"+","Mass":"512.3145","Retention Time":"6.4829993","Score":"65.8","KEGG ID":"C10599","MS1 Composite Spectrum":"(513.3217, 220238.31)(514.3235, 13779.11)(515.3254, 2746.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Val Asp","Annotations":"Ile Val Asp [ C15 H27 N3 O6, overall=82.00, db=82.00, METLIN ID=21663 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Val Asp","Ionization mode":"+","Mass":"345.1897","Retention Time":"3.1526","Score":"82","KEGG ID":"","MS1 Composite Spectrum":"(346.1975, 20443.94)(347.2022, 3419.89)(348.1904, 1394.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"iso-Debromo-laurinterol","Annotations":"iso-Debromo-laurinterol [ C15 H20 O, overall=84.44, db=84.44, METLIN ID=53401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"iso-Debromo-laurinterol","Ionization mode":"+","Mass":"238.1327","Retention Time":"1.2555001","Score":"84.44","KEGG ID":"","MS1 Composite Spectrum":"(239.14, 45449.87)(240.1429, 6970.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Leptophos","Annotations":"Leptophos [ C13 H10 Br Cl2 O3 P S, overall=35.78, db=35.78, CAS ID=21609-90-5, KEGG ID=C19003, METLIN ID=72754 ]","CAS Number":"21609-90-5","ChEBI ID":"","Compound Name":"Leptophos","Ionization mode":"-","Mass":"425.8555","Retention Time":"0.9028001","Score":"35.78","KEGG ID":"C19003","MS1 Composite Spectrum":"(424.8546, 12721.59)(425.8537, 3147.87)(426.8514, 6694.41)(427.8511, 1583.85)(428.848, 1350.19)(406.8393, 1464.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Br Cl2 O3 P S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"L-gamma-glutamyl-L-isoleucine +3.709","Annotations":"L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=92.11, db=92.11, METLIN ID=62019, HMP ID=HMDB11170 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-gamma-glutamyl-L-isoleucine +3.709","Ionization mode":"+","Mass":"260.1386","Retention Time":"3.709","Score":"92.11","KEGG ID":"","MS1 Composite Spectrum":"(243.1339, 16646.48)(244.137, 2722.81)(283.1271, 4596.37)(261.1459, 83145.95)(262.1492, 10451.36)(263.1495, 2417.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"10","HMP ID":"HMDB11170","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +3.9987998","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=96.63, db=96.63, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +3.9987998","Ionization mode":"+","Mass":"228.1482","Retention Time":"3.9987998","Score":"96.63","KEGG ID":"","MS1 Composite Spectrum":"(251.1394, 2136.42)(229.1555, 126763.61)(230.1584, 16326.16)(231.1637, 2047.49)(457.3018, 1148.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"10","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"L-Tryptophan","Annotations":"L-Tryptophan [ C11 H12 N2 O2, overall=87.31, db=87.31, CAS ID=73-22-3, KEGG ID=C00078, METLIN ID=33, HMP ID=HMDB00929 ]","CAS Number":"73-22-3","ChEBI ID":"","Compound Name":"L-Tryptophan","Ionization mode":"-","Mass":"204.09","Retention Time":"3.9517999","Score":"87.31","KEGG ID":"C00078","MS1 Composite Spectrum":"(203.0827, 20389.51)(204.0855, 2714.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2 O2","Frequency":"10","HMP ID":"HMDB00929","LMP ID":""},{"Metabolite":"Lupulone +10.6074","Annotations":"Lupulone [ C26 H38 O4, overall=88.73, db=88.73, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ]","CAS Number":"468-28-0","ChEBI ID":"","Compound Name":"Lupulone +10.6074","Ionization mode":"+","Mass":"414.2741","Retention Time":"10.6074","Score":"88.73","KEGG ID":"C10706","MS1 Composite Spectrum":"(437.2623, 3292.34)(415.2822, 40837.85)(416.286, 10375.59)(417.289, 2053.67)(829.5597, 8001.33)(830.5637, 4613.88)(831.5628, 1659.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Mannosyl-1beta-phosphomycoketide C34 -10.595201","Annotations":"Mannosyl-1beta-phosphomycoketide C34 [ C40 H81 O9 P, overall=52.53, db=52.53, Lipid ID=LMPK01000061, METLIN ID=82404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mannosyl-1beta-phosphomycoketide C34 -10.595201","Ionization mode":"-","Mass":"782.5683","Retention Time":"10.595201","Score":"52.53","KEGG ID":"","MS1 Composite Spectrum":"(781.5595, 1920.12)(782.5624, 1176.48)(783.5752, 2054.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H81 O9 P","Frequency":"10","HMP ID":"","LMP ID":"LMPK01000061"},{"Metabolite":"Melochinone","Annotations":"Melochinone [ C22 H21 N O2, overall=76.56, db=76.56, CAS ID=57609-68-4, KEGG ID=C10727, METLIN ID=68530 ]","CAS Number":"57609-68-4","ChEBI ID":"","Compound Name":"Melochinone","Ionization mode":"+","Mass":"353.1382","Retention Time":"4.8786","Score":"76.56","KEGG ID":"C10727","MS1 Composite Spectrum":"(354.145, 13927.53)(355.1516, 3363.97)(356.1489, 1391.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H21 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen +9.248199","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=20.39, db=20.39, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +9.248199","Ionization mode":"+","Mass":"592.3261","Retention Time":"9.248199","Score":"20.39","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3156, 176784.78)(616.3185, 67639.6)(617.331, 157092.61)(618.3345, 55881.64)(619.3461, 112463.63)(620.3496, 38935.69)(621.3525, 8491.67)(622.3541, 1613.2)(1207.6403, 4839.72)(1208.6403, 4064.22)(1209.6512, 10287.01)(1210.6575, 6534.28)(1211.6682, 13545.25)(593.3338, 308380.38)(594.3368, 112692.98)(595.3495, 273016.0)(596.3526, 96493.37)(597.3645, 181962.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"10","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo","Annotations":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo [ C28 H44 F2 O3, overall=65.24, db=65.24, Lipid ID=LMST03020316, METLIN ID=42251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo","Ionization mode":"+","Mass":"488.3078","Retention Time":"6.3242","Score":"65.24","KEGG ID":"","MS1 Composite Spectrum":"(489.3151, 20769.41)(490.3174, 3506.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 F2 O3","Frequency":"10","HMP ID":"","LMP ID":"LMST03020316"},{"Metabolite":"N-(Phenylmethyl)-N-methyl-2-pyridinamine","Annotations":"N-(Phenylmethyl)-N-methyl-2-pyridinamine [ C13 H14 N2, overall=65.44, db=65.44, KEGG ID=C15141, METLIN ID=70631 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(Phenylmethyl)-N-methyl-2-pyridinamine","Ionization mode":"+","Mass":"198.1135","Retention Time":"1.3978999","Score":"65.44","KEGG ID":"C15141","MS1 Composite Spectrum":"(221.1029, 84704.29)(222.1082, 9629.52)(223.1114, 6355.37)(199.1196, 26305.95)(200.1273, 5193.36)(201.125, 3372.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil -10.5996","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=81.00, db=81.00, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil -10.5996","Ionization mode":"-","Mass":"426.2518","Retention Time":"10.5996","Score":"81","KEGG ID":"","MS1 Composite Spectrum":"(425.2448, 23757.09)(426.2481, 7089.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate -1.384","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=99.41, db=99.41, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate -1.384","Ionization mode":"-","Mass":"203.0792","Retention Time":"1.384","Score":"99.41","KEGG ID":"C12986","MS1 Composite Spectrum":"(405.1503, 144103.22)(406.1536, 26528.38)(407.1554, 5771.03)(408.1554, 1062.11)(202.0721, 1055684.2)(203.0754, 95798.47)(204.0822, 15215.44)(205.0816, 1634.02)(248.0765, 1057.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"N-cis-tetradec-9Z-enoyl-L-Homoserine lactone","Annotations":"N-cis-tetradec-9Z-enoyl-L-Homoserine lactone [ C18 H31 N O3, overall=49.73, db=49.73, METLIN ID=64725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-cis-tetradec-9Z-enoyl-L-Homoserine lactone","Ionization mode":"-","Mass":"369.2488","Retention Time":"14.0929","Score":"49.73","KEGG ID":"","MS1 Composite Spectrum":"(368.2415, 4971.07)(369.2424, 1336.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 N O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethylzafirlukast","Annotations":"N-Desmethylzafirlukast [ C30 H31 N3 O6 S, overall=46.71, db=46.71, CAS ID=215733-04-3, METLIN ID=3053 ]","CAS Number":"215733-04-3","ChEBI ID":"","Compound Name":"N-Desmethylzafirlukast","Ionization mode":"+","Mass":"561.197","Retention Time":"3.4289002","Score":"46.71","KEGG ID":"","MS1 Composite Spectrum":"(584.1856, 2456.49)(562.2042, 9747.27)(563.2049, 2118.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H31 N3 O6 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +5.7980003","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=65.86, db=65.86, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +5.7980003","Ionization mode":"+","Mass":"181.0746","Retention Time":"5.7980003","Score":"65.86","KEGG ID":"C19712","MS1 Composite Spectrum":"(164.0712, 13970.52)(182.0819, 36705.21)(183.0916, 4712.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxynorcocaine","Annotations":"N-Hydroxynorcocaine [ C16 H19 N O5, overall=82.39, db=82.39, CAS ID=72182-43-5, METLIN ID=1906 ]","CAS Number":"72182-43-5","ChEBI ID":"","Compound Name":"N-Hydroxynorcocaine","Ionization mode":"-","Mass":"351.1316","Retention Time":"9.905","Score":"82.39","KEGG ID":"","MS1 Composite Spectrum":"(350.1246, 7241.9)(351.1289, 1189.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Norcocaine nitroxide","Annotations":"Norcocaine nitroxide [ C16 H18 N O5, overall=64.97, db=64.97, CAS ID=81652-42-8, METLIN ID=1907 ]","CAS Number":"81652-42-8","ChEBI ID":"","Compound Name":"Norcocaine nitroxide","Ionization mode":"+","Mass":"304.1176","Retention Time":"0.9419001","Score":"64.97","KEGG ID":"","MS1 Composite Spectrum":"(305.1249, 15852.62)(306.1264, 4185.23)(322.1543, 2256.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"O-butanoyl-carnitine","Annotations":"O-butanoyl-carnitine [ C11 H22 N O4, overall=83.35, db=83.35, KEGG ID=C02862, METLIN ID=36666 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-butanoyl-carnitine","Ionization mode":"+","Mass":"231.148","Retention Time":"5.1330996","Score":"83.35","KEGG ID":"C02862","MS1 Composite Spectrum":"(214.1452, 2493.49)(254.1375, 4265.39)(232.1551, 15335.04)(233.158, 2245.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Octanoic acid, 3-amino-, (1)-","Annotations":"Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=97.87, db=97.87, Lipid ID=LMFA01100020, METLIN ID=74873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Octanoic acid, 3-amino-, (1)-","Ionization mode":"+","Mass":"159.1264","Retention Time":"1.6302","Score":"97.87","KEGG ID":"","MS1 Composite Spectrum":"(160.1338, 108947.49)(161.1369, 10623.07)(162.1382, 1631.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O2","Frequency":"10","HMP ID":"","LMP ID":"LMFA01100020"},{"Metabolite":"Orthothymotinic Acid","Annotations":"Orthothymotinic Acid [ C11 H14 O3, overall=99.31, db=99.31, CAS ID=548-51-6, METLIN ID=43837 ]","CAS Number":"548-51-6","ChEBI ID":"","Compound Name":"Orthothymotinic Acid","Ionization mode":"-","Mass":"194.0942","Retention Time":"6.9339","Score":"99.31","KEGG ID":"","MS1 Composite Spectrum":"(387.1808, 1478.55)(193.0868, 57601.38)(194.0899, 7458.69)(195.0939, 763.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Oxadixyl","Annotations":"Oxadixyl [ C14 H18 N2 O4, overall=93.39, db=93.39, CAS ID=77732-09-3, KEGG ID=C18753, METLIN ID=72526 ]","CAS Number":"77732-09-3","ChEBI ID":"","Compound Name":"Oxadixyl","Ionization mode":"+","Mass":"278.1283","Retention Time":"3.6567001","Score":"93.39","KEGG ID":"C18753","MS1 Composite Spectrum":"(301.1215, 1716.88)(279.1351, 71659.78)(280.1376, 11940.37)(281.1457, 1697.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"PA(19:1(9Z)/22:2(13Z,16Z))","Annotations":"PA(19:1(9Z)/22:2(13Z,16Z)) [ C44 H81 O8 P, overall=94.70, db=94.70, Lipid ID=LMGP10010506, METLIN ID=81672 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(19:1(9Z)/22:2(13Z,16Z))","Ionization mode":"+","Mass":"768.5674","Retention Time":"13.7335005","Score":"94.7","KEGG ID":"","MS1 Composite Spectrum":"(769.5762, 85027.97)(770.5784, 38239.52)(771.5814, 9495.42)(772.5873, 2039.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H81 O8 P","Frequency":"10","HMP ID":"","LMP ID":"LMGP10010506"},{"Metabolite":"PA(O-18:0/0:0)","Annotations":"PA(O-18:0/0:0) [ C21 H45 O6 P, overall=52.87, db=52.87, Lipid ID=LMGP10060004, METLIN ID=82359 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-18:0/0:0)","Ionization mode":"+","Mass":"429.249","Retention Time":"10.272901","Score":"52.87","KEGG ID":"","MS1 Composite Spectrum":"(447.284, 3315.39)(448.2854, 1661.01)(876.5301, 2305.01)(877.5332, 1511.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H45 O6 P","Frequency":"10","HMP ID":"","LMP ID":"LMGP10060004"},{"Metabolite":"para-Benzoquinone dioxime","Annotations":"para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=85.38, db=85.38, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ]","CAS Number":"105-11-3","ChEBI ID":"","Compound Name":"para-Benzoquinone dioxime","Ionization mode":"+","Mass":"138.043","Retention Time":"1.3972","Score":"85.38","KEGG ID":"C19345","MS1 Composite Spectrum":"(299.075, 1150.27)(139.0507, 306748.7)(140.0542, 22741.93)(156.0772, 10932.29)(294.1184, 3161.69)(277.0918, 2477.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"PE(19:0/0:0) +5.846","Annotations":"PE(19:0/0:0) [ C24 H50 N O7 P, overall=79.02, db=79.02, Lipid ID=LMGP02050028, METLIN ID=77694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(19:0/0:0) +5.846","Ionization mode":"+","Mass":"517.3112","Retention Time":"5.846","Score":"79.02","KEGG ID":"","MS1 Composite Spectrum":"(518.3188, 395302.7)(519.3221, 85261.64)(520.3264, 7394.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H50 N O7 P","Frequency":"10","HMP ID":"","LMP ID":"LMGP02050028"},{"Metabolite":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +6.5261","Annotations":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H70 N O8 P, overall=80.60, db=80.60, KEGG ID=C00350, METLIN ID=60789, HMP ID=HMDB09393 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +6.5261","Ionization mode":"+","Mass":"781.4684","Retention Time":"6.5261","Score":"80.6","KEGG ID":"C00350","MS1 Composite Spectrum":"(782.4757, 49201.4)(783.4785, 18701.65)(784.4824, 2119.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H70 N O8 P","Frequency":"10","HMP ID":"HMDB09393","LMP ID":""},{"Metabolite":"Penicillic acid","Annotations":"Penicillic acid [ C8 H10 O4, overall=44.37, db=44.37, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid","Ionization mode":"+","Mass":"148.0743","Retention Time":"1.3362","Score":"44.37","KEGG ID":"C19495","MS1 Composite Spectrum":"(171.0644, 6865.69)(149.0831, 3704.45)(166.1078, 5597.3)(167.1138, 2018.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"PG(13:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C39 H67 O10 P, overall=85.96, db=85.96, Lipid ID=LMGP04010087, METLIN ID=78912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(13:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"-","Mass":"726.4489","Retention Time":"10.5896","Score":"85.96","KEGG ID":"","MS1 Composite Spectrum":"(725.4417, 7492.11)(726.4465, 3843.07)(727.4469, 1167.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H67 O10 P","Frequency":"10","HMP ID":"","LMP ID":"LMGP04010087"},{"Metabolite":"PG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","Annotations":"PG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) [ C48 H83 O10 P, overall=94.64, db=94.64, Lipid ID=LMGP04010587, METLIN ID=79412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","Ionization mode":"+","Mass":"850.574","Retention Time":"10.6106","Score":"94.64","KEGG ID":"","MS1 Composite Spectrum":"(851.5813, 13208.66)(852.5846, 6366.84)(853.5861, 1994.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H83 O10 P","Frequency":"10","HMP ID":"","LMP ID":"LMGP04010587"},{"Metabolite":"PI(12:0/20:4(5Z,8Z,11Z,14Z))","Annotations":"PI(12:0/20:4(5Z,8Z,11Z,14Z)) [ C41 H71 O13 P, overall=90.80, db=90.80, Lipid ID=LMGP06010030, METLIN ID=80052 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/20:4(5Z,8Z,11Z,14Z))","Ionization mode":"+","Mass":"819.4916","Retention Time":"12.4568","Score":"90.8","KEGG ID":"","MS1 Composite Spectrum":"(820.4988, 11048.05)(821.5026, 5751.89)(822.5048, 1645.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H71 O13 P","Frequency":"10","HMP ID":"","LMP ID":"LMGP06010030"},{"Metabolite":"Picrasin C","Annotations":"Picrasin C [ C23 H34 O7, overall=69.01, db=69.01, CAS ID=33804-89-6, KEGG ID=C08776, METLIN ID=67194 ]","CAS Number":"33804-89-6","ChEBI ID":"","Compound Name":"Picrasin C","Ionization mode":"-","Mass":"422.2324","Retention Time":"11.057599","Score":"69.01","KEGG ID":"C08776","MS1 Composite Spectrum":"(421.2247, 3343.95)(422.2288, 1043.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O7","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Populin -6.4525003","Annotations":"Populin [ C20 H22 O8, overall=94.47, db=94.47, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ]","CAS Number":"99-17-2","ChEBI ID":"","Compound Name":"Populin -6.4525003","Ionization mode":"-","Mass":"390.1307","Retention Time":"6.4525003","Score":"94.47","KEGG ID":"C10823","MS1 Composite Spectrum":"(389.123, 15504.81)(390.1262, 3667.05)(391.129, 957.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Lys Ala","Annotations":"Pro Lys Ala [ C14 H26 N4 O4, overall=67.95, db=67.95, METLIN ID=15644 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Lys Ala","Ionization mode":"+","Mass":"336.178","Retention Time":"3.4275997","Score":"67.95","KEGG ID":"","MS1 Composite Spectrum":"(337.185, 9956.96)(338.1842, 1221.81)(339.1918, 1251.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N4 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"PS(22:2(13Z,16Z)/0:0)","Annotations":"PS(22:2(13Z,16Z)/0:0) [ C28 H52 N O9 P, overall=76.62, db=76.62, Lipid ID=LMGP03050024, METLIN ID=78851 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:2(13Z,16Z)/0:0)","Ionization mode":"+","Mass":"594.3651","Retention Time":"12.322499","Score":"76.62","KEGG ID":"","MS1 Composite Spectrum":"(595.3722, 9546.12)(596.374, 2909.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H52 N O9 P","Frequency":"10","HMP ID":"","LMP ID":"LMGP03050024"},{"Metabolite":"Remikiren +5.5135","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=82.62, db=82.62, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren +5.5135","Ionization mode":"+","Mass":"647.3736","Retention Time":"5.5135","Score":"82.62","KEGG ID":"C07465","MS1 Composite Spectrum":"(648.3816, 540084.06)(649.3844, 179771.95)(650.3864, 42867.23)(651.3884, 8097.15)(652.3905, 1109.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Resolvin D4 +12.729698","Annotations":"Resolvin D4 [ C22 H32 O5, overall=54.94, db=54.94, Lipid ID=LMFA04000009, METLIN ID=36433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Resolvin D4 +12.729698","Ionization mode":"+","Mass":"376.227","Retention Time":"12.729698","Score":"54.94","KEGG ID":"","MS1 Composite Spectrum":"(399.2158, 3592.56)(400.2172, 1644.64)(377.2339, 2036.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O5","Frequency":"10","HMP ID":"","LMP ID":"LMFA04000009"},{"Metabolite":"Sphingofungin A","Annotations":"Sphingofungin A [ C21 H41 N3 O6, overall=80.15, db=80.15, Lipid ID=LMSP01080061, METLIN ID=53961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphingofungin A","Ionization mode":"-","Mass":"477.3038","Retention Time":"10.587899","Score":"80.15","KEGG ID":"","MS1 Composite Spectrum":"(476.2965, 14518.1)(477.3013, 4852.81)(478.3006, 1931.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 N3 O6","Frequency":"10","HMP ID":"","LMP ID":"LMSP01080061"},{"Metabolite":"Sphingofungin A +6.2262993","Annotations":"Sphingofungin A [ C21 H41 N3 O6, overall=36.34, db=36.34, Lipid ID=LMSP01080061, METLIN ID=53961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphingofungin A +6.2262993","Ionization mode":"+","Mass":"453.2777","Retention Time":"6.2262993","Score":"36.34","KEGG ID":"","MS1 Composite Spectrum":"(454.2849, 102523.09)(455.287, 10058.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 N3 O6","Frequency":"10","HMP ID":"","LMP ID":"LMSP01080061"},{"Metabolite":"Thr Ala Thr","Annotations":"Thr Ala Thr [ C11 H21 N3 O6, overall=78.49, db=78.49, METLIN ID=23238 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ala Thr","Ionization mode":"+","Mass":"291.1445","Retention Time":"1.6245","Score":"78.49","KEGG ID":"","MS1 Composite Spectrum":"(274.1408, 7892.13)(275.1393, 2125.46)(276.1486, 3607.24)(314.129, 2308.21)(292.1517, 50546.86)(293.155, 7548.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"THTC +1.5376999","Annotations":"THTC [ C5 H8 O2 S, overall=97.27, db=97.27, KEGG ID=C11074, METLIN ID=68817 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THTC +1.5376999","Ionization mode":"+","Mass":"132.0248","Retention Time":"1.5376999","Score":"97.27","KEGG ID":"C11074","MS1 Composite Spectrum":"(133.0319, 7824.69)(150.0587, 51936.39)(151.0615, 3187.25)(152.0576, 2636.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys +1.0173","Annotations":"Val Lys [ C11 H23 N3 O3, overall=96.64, db=96.64, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys +1.0173","Ionization mode":"+","Mass":"245.1746","Retention Time":"1.0173","Score":"96.64","KEGG ID":"","MS1 Composite Spectrum":"(268.1658, 6317.96)(246.1821, 214275.02)(247.1849, 30755.16)(248.1872, 3656.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.0933334","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=47.59, db=47.59, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.0933334","Ionization mode":"+","Mass":"99.0685","Retention Time":"1.0933334","Score":"47.59","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0757, 13079.34)(101.0782, 1361.08)(117.1023, 22082.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan","Annotations":"(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan [ C18 H20 O5, overall=82.23, db=82.23, Lipid ID=LMPK12020279, METLIN ID=47495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan","Ionization mode":"+","Mass":"316.1316","Retention Time":"5.991778","Score":"82.23","KEGG ID":"","MS1 Composite Spectrum":"(339.1211, 10912.8)(340.1252, 2478.98)(334.1652, 14845.38)(335.1687, 3449.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5","Frequency":"9","HMP ID":"","LMP ID":"LMPK12020279"},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline +1.4008888","Annotations":"(2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=85.05, db=85.05, KEGG ID=C17366, METLIN ID=71640 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,5S)-trans-Carboxymethylproline +1.4008888","Ionization mode":"+","Mass":"173.0694","Retention Time":"1.4008888","Score":"85.05","KEGG ID":"C17366","MS1 Composite Spectrum":"(196.0604, 2637.34)(174.0766, 68978.09)(175.0804, 5984.16)(364.169, 2539.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"(5-Phenyl-1,2,4-triazol-3-yl)urea +1.0496668","Annotations":"(5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=76.04, db=76.04, KEGG ID=C15383, METLIN ID=70853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(5-Phenyl-1,2,4-triazol-3-yl)urea +1.0496668","Ionization mode":"+","Mass":"203.0804","Retention Time":"1.0496668","Score":"76.04","KEGG ID":"C15383","MS1 Composite Spectrum":"(204.088, 23226.15)(205.088, 3653.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N5 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-cyanoalanine","Annotations":"?-Glutamyl-?-cyanoalanine [ C9 H13 N3 O5, overall=76.52, db=76.52, CAS ID=, KEGG ID=C05711, METLIN ID=63617 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-cyanoalanine","Ionization mode":"+","Mass":"243.0863","Retention Time":"1.3724445","Score":"76.52","KEGG ID":"C05711","MS1 Composite Spectrum":"(266.0751, 3907.6)(244.0922, 31819.81)(245.0988, 4243.56)(487.1756, 5485.09)(488.1763, 1009.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"13-Deoxytedanolide -6.945","Annotations":"13-Deoxytedanolide [ C32 H50 O10, overall=99.40, db=99.40, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ]","CAS Number":"134455-11-1","ChEBI ID":"","Compound Name":"13-Deoxytedanolide -6.945","Ionization mode":"-","Mass":"594.3406","Retention Time":"6.945","Score":"99.4","KEGG ID":"C16861","MS1 Composite Spectrum":"(1187.677, 261317.12)(1188.6803, 186321.16)(1189.6832, 71175.69)(1190.6857, 19808.79)(1191.687, 4459.19)(1192.6924, 975.62)(593.3332, 1087255.6)(594.3374, 387896.75)(595.3391, 84326.8)(596.3417, 13662.28)(597.3442, 1788.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H50 O10","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"13-Deoxytedanolide -9.147667","Annotations":"13-Deoxytedanolide [ C32 H50 O10, overall=98.75, db=98.75, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ]","CAS Number":"134455-11-1","ChEBI ID":"","Compound Name":"13-Deoxytedanolide -9.147667","Ionization mode":"-","Mass":"594.3397","Retention Time":"9.147667","Score":"98.75","KEGG ID":"C16861","MS1 Composite Spectrum":"(1187.671, 1071.82)(1188.6804, 803.4)(593.3324, 64829.43)(594.3356, 23542.16)(595.3391, 5129.41)(596.342, 579.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H50 O10","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=94.60, db=94.60, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene","Ionization mode":"+","Mass":"207.0539","Retention Time":"3.6852221","Score":"94.6","KEGG ID":"C14801","MS1 Composite Spectrum":"(230.0433, 146492.0)(231.0467, 16227.94)(232.0495, 2436.43)(437.0957, 66716.7)(438.0993, 15407.72)(439.1017, 3135.4)(208.0615, 309898.78)(209.0646, 35755.59)(210.0689, 4366.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"2 -(Butylamido)-4-hydroxybutanoic acid","Annotations":"2 -(Butylamido)-4-hydroxybutanoic acid [ C8 H15 N O4, overall=86.38, db=86.38, KEGG ID=C11843, METLIN ID=69240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2 -(Butylamido)-4-hydroxybutanoic acid","Ionization mode":"+","Mass":"189.1002","Retention Time":"3.289667","Score":"86.38","KEGG ID":"C11843","MS1 Composite Spectrum":"(212.0946, 12605.34)(213.0967, 1995.7)(401.2035, 3126.49)(190.1075, 20082.74)(191.1113, 2006.82)(379.2029, 1160.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"2,5-Dichloro-4-oxohex-2-enedioate","Annotations":"2,5-Dichloro-4-oxohex-2-enedioate [ C6 H4 Cl2 O5, overall=61.28, db=61.28, KEGG ID=C12835, METLIN ID=69492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,5-Dichloro-4-oxohex-2-enedioate","Ionization mode":"+","Mass":"225.9454","Retention Time":"0.88077784","Score":"61.28","KEGG ID":"C12835","MS1 Composite Spectrum":"(226.9523, 736826.6)(227.9557, 28121.32)(228.9561, 10620.83)(452.8921, 4223.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl2 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-dodecanoic acid","Annotations":"2-oxo-dodecanoic acid [ C12 H22 O3, overall=79.69, db=79.69, METLIN ID=35780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-dodecanoic acid","Ionization mode":"+","Mass":"214.1578","Retention Time":"8.873555","Score":"79.69","KEGG ID":"","MS1 Composite Spectrum":"(197.1543, 1191.86)(237.1472, 4441.5)(238.1498, 1313.2)(215.1651, 33293.11)(216.1692, 5310.85)(232.1915, 25575.27)(233.195, 4055.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.101","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=86.75, db=86.75, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.101","Ionization mode":"+","Mass":"265.1796","Retention Time":"3.101","Score":"86.75","KEGG ID":"","MS1 Composite Spectrum":"(266.1869, 71705.88)(267.1898, 15927.51)(268.1877, 4085.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3-(3'-Methylthio)propylmalic acid","Annotations":"3-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=50.45, db=50.45, CAS ID=, KEGG ID=C17215, METLIN ID=64494 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(3'-Methylthio)propylmalic acid","Ionization mode":"+","Mass":"222.0573","Retention Time":"14.253333","Score":"50.45","KEGG ID":"C17215","MS1 Composite Spectrum":"(223.065, 2586.33)(445.1217, 2721.05)(446.1195, 1500.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid","Annotations":"3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid [ C24 H38 O4, overall=55.23, db=55.23, METLIN ID=42926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid","Ionization mode":"-","Mass":"390.2754","Retention Time":"10.119778","Score":"55.23","KEGG ID":"","MS1 Composite Spectrum":"(389.2686, 7593.6)(390.2719, 2154.86)(391.2545, 710.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.463222","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=95.13, db=95.13, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.463222","Ionization mode":"-","Mass":"406.2706","Retention Time":"7.463222","Score":"95.13","KEGG ID":"","MS1 Composite Spectrum":"(405.2634, 30899.74)(406.2665, 8662.89)(407.2701, 1566.03)(451.2686, 10866.75)(452.2719, 3039.19)(453.2753, 709.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"378.7438@5.9144444","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"378.7438@5.9144444","Ionization mode":"+","Mass":"378.7438","Retention Time":"5.9144444","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(379.7511, 62762.52)(380.7533, 3916.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid","Annotations":"3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid [ C29 H48 O7, overall=50.97, db=50.97, Lipid ID=LMST04080001, METLIN ID=84919 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid","Ionization mode":"+","Mass":"530.3184","Retention Time":"6.2831116","Score":"50.97","KEGG ID":"","MS1 Composite Spectrum":"(531.3257, 31765.75)(532.3281, 7185.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H48 O7","Frequency":"9","HMP ID":"","LMP ID":"LMST04080001"},{"Metabolite":"3-Buten-1-amine +1.036889","Annotations":"3-Buten-1-amine [ C4 H9 N, overall=87.67, db=87.67, KEGG ID=C12244, METLIN ID=69390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Buten-1-amine +1.036889","Ionization mode":"+","Mass":"89.0841","Retention Time":"1.036889","Score":"87.67","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0808, 97131.96)(73.0839, 3716.99)(90.0916, 9747.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxyanthranilic acid","Annotations":"3-Hydroxyanthranilic acid [ C7 H7 N O3, overall=77.00, db=77.00, CAS ID=548-93-6, KEGG ID=C00632, METLIN ID=3275, HMP ID=HMDB01476 ]","CAS Number":"548-93-6","ChEBI ID":"","Compound Name":"3-Hydroxyanthranilic acid","Ionization mode":"+","Mass":"153.0429","Retention Time":"1.1221111","Score":"77","KEGG ID":"C00632","MS1 Composite Spectrum":"(154.0503, 43538.81)(155.0534, 4162.42)(171.0771, 64877.57)(172.0817, 7030.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O3","Frequency":"9","HMP ID":"HMDB01476","LMP ID":""},{"Metabolite":"3-Hydroxy-N-methylpyridinium","Annotations":"3-Hydroxy-N-methylpyridinium [ C6 H8 N O, overall=99.36, db=99.36, CAS ID=4685-07-8, METLIN ID=2200 ]","CAS Number":"7/8/4685","ChEBI ID":"","Compound Name":"3-Hydroxy-N-methylpyridinium","Ionization mode":"+","Mass":"109.0529","Retention Time":"1.2444444","Score":"99.36","KEGG ID":"","MS1 Composite Spectrum":"(110.0603, 699236.2)(111.0636, 50919.02)(112.0654, 2383.4)(127.0866, 11398.79)(219.1146, 4358.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-adipic acid -5.3188887","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=87.50, db=87.50, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -5.3188887","Ionization mode":"-","Mass":"160.0735","Retention Time":"5.3188887","Score":"87.5","KEGG ID":"","MS1 Composite Spectrum":"(159.0662, 40877.73)(160.0698, 3079.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"9","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"400.7572@6.0074444","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"400.7572@6.0074444","Ionization mode":"+","Mass":"400.7572","Retention Time":"6.0074444","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(401.7645, 69545.05)(402.7665, 3904.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"442.7675@6.025","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"442.7675@6.025","Ionization mode":"+","Mass":"442.7675","Retention Time":"6.025","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(443.7751, 112749.06)(444.7773, 8659.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"461.6541@0.89300007","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"461.6541@0.89300007","Ionization mode":"-","Mass":"461.6541","Retention Time":"0.89300007","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(968.3075, 7989.74)(969.3063, 4737.24)(970.3029, 8690.9)(971.3073, 4006.29)(972.3013, 8455.09)(973.3131, 3561.59)(974.3023, 5653.57)(460.6464, 29244.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"464.7808@6.1074443","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"464.7808@6.1074443","Ionization mode":"+","Mass":"464.7808","Retention Time":"6.1074443","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(465.7879, 76123.79)(466.7908, 6934.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"499.6448@0.8938889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"499.6448@0.8938889","Ionization mode":"-","Mass":"499.6448","Retention Time":"0.8938889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(998.274, 2326.83)(999.2792, 2056.58)(1000.2691, 3315.25)(1001.2792, 1695.41)(1002.2644, 2384.85)(498.6375, 18058.72)(499.6371, 1293.39)(500.6345, 55054.92)(501.6334, 6379.6)(502.6317, 75589.09)(503.6307, 5821.73)(504.6287, 57540.31)(505.6284, 2515.26)(506.6258, 25359.48)(507.6303, 956.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl","Annotations":"4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl [ C12 H6 Cl4 O, overall=36.67, db=36.67, KEGG ID=C15248, METLIN ID=70725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl","Ionization mode":"-","Mass":"305.919","Retention Time":"0.83255553","Score":"36.67","KEGG ID":"C15248","MS1 Composite Spectrum":"(304.9115, 27633.46)(305.9103, 9592.9)(306.9211, 6635.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 Cl4 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=98.98, db=98.98, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ]","CAS Number":"76014-80-7","ChEBI ID":"","Compound Name":"4-Oxo-1-(3-pyridyl)-1-butanone","Ionization mode":"-","Mass":"163.063","Retention Time":"4.483667","Score":"98.98","KEGG ID":"C19567","MS1 Composite Spectrum":"(162.0557, 120196.35)(163.0589, 11158.21)(164.0608, 1115.67)(144.0456, 1477.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzyl alcohol -5.1148887","Annotations":"4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=99.46, db=99.46, KEGG ID=C06678, METLIN ID=66489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzyl alcohol -5.1148887","Ionization mode":"-","Mass":"188.0142","Retention Time":"5.1148887","Score":"99.46","KEGG ID":"C06678","MS1 Composite Spectrum":"(187.0071, 147143.66)(188.0105, 11951.96)(189.0044, 7105.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O4 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"526.655@6.438","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"526.655@6.438","Ionization mode":"+","Mass":"526.655","Retention Time":"6.438","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(527.6627, 132275.52)(528.6655, 18623.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"539.8257@5.920222","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"539.8257@5.920222","Ionization mode":"+","Mass":"539.8257","Retention Time":"5.920222","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(540.8332, 307212.84)(541.8371, 40059.27)(542.8345, 2983.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"541.6651@6.568556","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"541.6651@6.568556","Ionization mode":"+","Mass":"541.6651","Retention Time":"6.568556","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(542.6723, 201386.95)(543.675, 10722.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"557.6043@0.89277774","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"557.6043@0.89277774","Ionization mode":"-","Mass":"557.6043","Retention Time":"0.89277774","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1114.204, 1766.56)(1115.1963, 1476.85)(1116.2004, 1810.0)(1117.2177, 1184.71)(556.5966, 15151.54)(557.5997, 884.49)(558.5934, 47016.68)(559.5912, 2977.01)(560.5906, 72249.59)(561.5894, 3842.66)(562.5876, 59076.29)(563.588, 1842.23)(538.5805, 1232.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"561.8383@5.9236665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"561.8383@5.9236665","Ionization mode":"+","Mass":"561.8383","Retention Time":"5.9236665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(562.8457, 112929.1)(563.8477, 12300.84)(564.8403, 1312.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate -6.7102222","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=95.70, db=95.70, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -6.7102222","Ionization mode":"-","Mass":"370.1799","Retention Time":"6.7102222","Score":"95.7","KEGG ID":"","MS1 Composite Spectrum":"(369.173, 78927.62)(370.176, 16872.5)(371.1735, 4936.26)(372.1754, 792.8)(429.1936, 3966.38)(430.1977, 1010.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"9","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"6,8-Dihydroxypurine","Annotations":"6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=76.18, db=76.18, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ]","CAS Number":"13231-00-0","ChEBI ID":"","Compound Name":"6,8-Dihydroxypurine","Ionization mode":"+","Mass":"152.0341","Retention Time":"1.4486667","Score":"76.18","KEGG ID":"","MS1 Composite Spectrum":"(175.0231, 3862.29)(153.0414, 14933.25)(154.0451, 1488.83)(170.0661, 2517.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2","Frequency":"9","HMP ID":"HMDB01182","LMP ID":""},{"Metabolite":"627.1878@13.589","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"627.1878@13.589","Ionization mode":"+","Mass":"627.1878","Retention Time":"13.589","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(628.194, 5739.67)(629.1955, 3740.42)(630.1929, 3058.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"629.5414@0.8928889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"629.5414@0.8928889","Ionization mode":"-","Mass":"629.5414","Retention Time":"0.8928889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(628.5341, 6993.87)(629.5346, 4757.91)(630.5311, 5777.57)(631.5443, 1535.62)(632.5293, 9994.0)(633.5326, 2099.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"691.5005@0.8926667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"691.5005@0.8926667","Ionization mode":"-","Mass":"691.5005","Retention Time":"0.8926667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(690.4932, 6763.27)(691.4937, 2514.99)(692.4837, 10822.58)(693.4847, 4554.45)(694.4808, 11169.69)(695.4814, 3923.04)(696.4794, 8285.24)(697.4928, 1854.08)(698.4789, 4626.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"717.4842@0.89188886","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"717.4842@0.89188886","Ionization mode":"-","Mass":"717.4842","Retention Time":"0.89188886","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(716.4707, 3840.23)(717.4709, 3054.5)(718.4774, 2466.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"749.4597@0.8917779","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"749.4597@0.8917779","Ionization mode":"-","Mass":"749.4597","Retention Time":"0.8917779","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(748.46, 4314.17)(749.4634, 2193.17)(750.4458, 6703.22)(751.4437, 2467.07)(752.4387, 8156.35)(753.4394, 2089.64)(754.4377, 5624.39)(755.4454, 1396.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylxanthine","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=75.28, db=75.28, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ]","CAS Number":"552-62-5","ChEBI ID":"","Compound Name":"7-Methylxanthine","Ionization mode":"+","Mass":"166.0499","Retention Time":"3.3155556","Score":"75.28","KEGG ID":"C16353","MS1 Composite Spectrum":"(189.0387, 7928.9)(167.0569, 60748.64)(168.0623, 5727.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"9","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"7-Methylxanthine -3.3013334","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=86.03, db=86.03, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ]","CAS Number":"552-62-5","ChEBI ID":"","Compound Name":"7-Methylxanthine -3.3013334","Ionization mode":"-","Mass":"166.049","Retention Time":"3.3013334","Score":"86.03","KEGG ID":"C16353","MS1 Composite Spectrum":"(165.0416, 52451.6)(166.0448, 4657.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"9","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"7-Sulfocholic acid","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=91.89, db=91.89, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid","Ionization mode":"-","Mass":"488.2425","Retention Time":"7.1735554","Score":"91.89","KEGG ID":"","MS1 Composite Spectrum":"(487.2353, 9289.84)(488.2389, 2556.19)(489.2382, 1067.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"9","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"825.3904@0.89177775","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"825.3904@0.89177775","Ionization mode":"-","Mass":"825.3904","Retention Time":"0.89177775","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(824.3831, 10365.99)(825.4059, 4127.99)(826.3772, 12091.42)(827.4011, 2335.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"8-Hydroxy-7-methylguanine","Annotations":"8-Hydroxy-7-methylguanine [ C6 H7 N5 O2, overall=87.11, db=87.11, CAS ID=1688-85-3, METLIN ID=58348, HMP ID=HMDB06037 ]","CAS Number":"1688-85-3","ChEBI ID":"","Compound Name":"8-Hydroxy-7-methylguanine","Ionization mode":"-","Mass":"181.0598","Retention Time":"3.0201113","Score":"87.11","KEGG ID":"","MS1 Composite Spectrum":"(361.1109, 1245.56)(180.0524, 21696.51)(181.0549, 1892.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N5 O2","Frequency":"9","HMP ID":"HMDB06037","LMP ID":""},{"Metabolite":"8-methylcaffeine +3.6057777","Annotations":"8-methylcaffeine [ C9 H12 N4 O2, overall=39.94, db=39.94, CAS ID=832-66-6, METLIN ID=84980 ]","CAS Number":"832-66-6","ChEBI ID":"","Compound Name":"8-methylcaffeine +3.6057777","Ionization mode":"+","Mass":"208.0958","Retention Time":"3.6057777","Score":"39.94","KEGG ID":"","MS1 Composite Spectrum":"(231.0848, 3692.47)(209.1032, 4155.89)(210.1114, 1730.46)(226.1278, 2472.34)(434.2238, 2512.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N4 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"9,14-dihydroxy-octadecanoic acid -10.889223","Annotations":"9,14-dihydroxy-octadecanoic acid [ C18 H36 O4, overall=79.62, db=79.62, METLIN ID=35564 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,14-dihydroxy-octadecanoic acid -10.889223","Ionization mode":"-","Mass":"316.2602","Retention Time":"10.889223","Score":"79.62","KEGG ID":"","MS1 Composite Spectrum":"(315.253, 6981.55)(316.2565, 1594.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"917.3401@0.8905556","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"917.3401@0.8905556","Ionization mode":"-","Mass":"917.3401","Retention Time":"0.8905556","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(916.3328, 2554.96)(917.3335, 1935.91)(918.3325, 3424.79)(919.3277, 3086.74)(920.3319, 3873.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.733667","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=77.64, db=77.64, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.733667","Ionization mode":"+","Mass":"363.2623","Retention Time":"13.733667","Score":"77.64","KEGG ID":"","MS1 Composite Spectrum":"(364.2699, 5630.23)(365.2728, 1456.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"9","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +7.6407776","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=99.37, db=99.37, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +7.6407776","Ionization mode":"+","Mass":"346.2357","Retention Time":"7.6407776","Score":"99.37","KEGG ID":"","MS1 Composite Spectrum":"(369.225, 70978.05)(370.2285, 14525.66)(371.2308, 3011.73)(347.2429, 44535.07)(348.2459, 9541.16)(349.2476, 1931.44)(364.2692, 15617.69)(365.2723, 4028.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"9","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid -10.594777","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=78.56, db=78.56, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid -10.594777","Ionization mode":"-","Mass":"286.2136","Retention Time":"10.594777","Score":"78.56","KEGG ID":"","MS1 Composite Spectrum":"(285.2061, 5664.13)(286.2099, 1233.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"9","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=97.94, db=97.94, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","Ionization mode":"+","Mass":"330.2405","Retention Time":"8.042667","Score":"97.94","KEGG ID":"","MS1 Composite Spectrum":"(353.2303, 44254.82)(354.2342, 9570.98)(355.2371, 1661.62)(348.2748, 28159.4)(349.2782, 5620.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid +11.430332","Annotations":"Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid [ C17 H28 O2, overall=73.36, db=73.36, Lipid ID=LMFA01030482, METLIN ID=74139 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid +11.430332","Ionization mode":"+","Mass":"264.2094","Retention Time":"11.430332","Score":"73.36","KEGG ID":"","MS1 Composite Spectrum":"(287.1989, 2589.08)(265.2163, 7378.0)(266.2179, 1876.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 O2","Frequency":"9","HMP ID":"","LMP ID":"LMFA01030482"},{"Metabolite":"Ala Ser Val","Annotations":"Ala Ser Val [ C11 H21 N3 O5, overall=55.97, db=55.97, METLIN ID=18575 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Val","Ionization mode":"+","Mass":"275.1446","Retention Time":"1.393111","Score":"55.97","KEGG ID":"","MS1 Composite Spectrum":"(258.1345, 6073.78)(298.1379, 5893.3)(276.1544, 19564.7)(277.1541, 3988.76)(278.1583, 3728.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"AminoDHQ +1.6336665","Annotations":"AminoDHQ [ C7 H11 N O5, overall=81.54, db=81.54, CAS ID=, KEGG ID=C12109, METLIN ID=63733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"AminoDHQ +1.6336665","Ionization mode":"+","Mass":"189.0645","Retention Time":"1.6336665","Score":"81.54","KEGG ID":"C12109","MS1 Composite Spectrum":"(172.061, 5655.71)(212.0538, 9784.08)(401.1184, 2611.13)(190.0718, 40291.66)(191.0758, 3876.85)(396.1607, 1776.8)(379.1418, 1246.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Aminoparathion","Annotations":"Aminoparathion [ C10 H16 N O3 P S, overall=87.17, db=87.17, CAS ID=3735-01-1, KEGG ID=C06605, METLIN ID=6284, HMP ID=HMDB01504 ]","CAS Number":"1/1/3735","ChEBI ID":"","Compound Name":"Aminoparathion","Ionization mode":"-","Mass":"307.0644","Retention Time":"1.639111","Score":"87.17","KEGG ID":"C06605","MS1 Composite Spectrum":"(306.057, 13501.47)(307.0596, 1297.2)(308.0673, 536.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N O3 P S","Frequency":"9","HMP ID":"HMDB01504","LMP ID":""},{"Metabolite":"Arabinosylhypoxanthine","Annotations":"Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=83.36, db=83.36, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ]","CAS Number":"7013-16-3","ChEBI ID":"","Compound Name":"Arabinosylhypoxanthine","Ionization mode":"+","Mass":"268.0812","Retention Time":"2.904778","Score":"83.36","KEGG ID":"","MS1 Composite Spectrum":"(291.0702, 12714.02)(292.0725, 1548.78)(269.0886, 22744.02)(270.092, 3269.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"9","HMP ID":"HMDB03040","LMP ID":""},{"Metabolite":"Arg Arg Thr","Annotations":"Arg Arg Thr [ C16 H33 N9 O5, overall=77.55, db=77.55, METLIN ID=22983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Arg Thr","Ionization mode":"-","Mass":"477.2685","Retention Time":"10.587777","Score":"77.55","KEGG ID":"","MS1 Composite Spectrum":"(476.2614, 22714.54)(477.2648, 6100.27)(478.267, 1400.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N9 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Arg-OEt","Annotations":"Arg-OEt [ C8 H18 N4 O2, overall=97.52, db=97.52, KEGG ID=C01404, METLIN ID=65589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg-OEt","Ionization mode":"+","Mass":"202.1437","Retention Time":"1.1222222","Score":"97.52","KEGG ID":"C01404","MS1 Composite Spectrum":"(203.1509, 81060.12)(204.1536, 8144.29)(205.1555, 1410.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N4 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Azafenidin","Annotations":"Azafenidin [ C15 H13 Cl2 N3 O2, overall=56.74, db=56.74, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ]","CAS Number":"68049-83-2","ChEBI ID":"","Compound Name":"Azafenidin","Ionization mode":"+","Mass":"354.0627","Retention Time":"13.1536665","Score":"56.74","KEGG ID":"C10895","MS1 Composite Spectrum":"(355.0707, 6654.95)(356.0715, 2304.36)(357.0701, 1674.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 Cl2 N3 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Benztropine","Annotations":"Benztropine [ C21 H25 N O, overall=75.53, db=75.53, CAS ID=86-13-5, KEGG ID=C06846, METLIN ID=1292 ]","CAS Number":"86-13-5","ChEBI ID":"","Compound Name":"Benztropine","Ionization mode":"+","Mass":"324.2175","Retention Time":"11.396333","Score":"75.53","KEGG ID":"C06846","MS1 Composite Spectrum":"(325.2256, 7287.91)(326.2291, 1735.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +5.2543325","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=82.84, db=82.84, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +5.2543325","Ionization mode":"+","Mass":"226.121","Retention Time":"5.2543325","Score":"82.84","KEGG ID":"C19142","MS1 Composite Spectrum":"(209.1173, 14901.69)(210.1208, 3316.4)(249.1105, 28196.85)(250.1145, 4097.06)(227.1282, 27242.24)(228.1313, 4545.83)(244.155, 2504.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H13 N5 O2","Annotations":"[ C10 H13 N5 O2, overall=33.84, db=0.00, mfg=67.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H13 N5 O2","Ionization mode":"+","Mass":"235.1074","Retention Time":"6.4562225","Score":"33.84","KEGG ID":"","MS1 Composite Spectrum":"(236.1147, 8242.02)(237.1128, 1617.01)(253.1426, 2546.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H13 O3","Annotations":"[ C10 H13 O3, overall=34.75, db=0.00, mfg=69.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H13 O3","Ionization mode":"+","Mass":"181.0857","Retention Time":"3.1974444","Score":"34.75","KEGG ID":"","MS1 Composite Spectrum":"(204.0751, 4200.85)(182.093, 16442.94)(183.1029, 2522.74)(184.0977, 1911.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H14 N4 O3","Annotations":"[ C10 H14 N4 O3, overall=41.16, db=0.00, mfg=82.32 ]","CAS Number":"","ChEBI ID":"","Compound 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3446.19)(922.3278, 4073.84)(923.334, 1551.43)(924.3306, 1925.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H66 Cl N4 O4 S5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H72 N7 O3","Annotations":"[ C47 H72 N7 O3, overall=32.35, db=0.00, mfg=64.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H72 N7 O3","Ionization mode":"+","Mass":"782.5691","Retention Time":"10.620556","Score":"32.35","KEGG ID":"","MS1 Composite Spectrum":"(765.5636, 1947.76)(805.5595, 38896.42)(806.5625, 21980.6)(783.5765, 38369.15)(784.5794, 21318.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H72 N7 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H83 N O5","Annotations":"[ C47 H83 N O5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H83 N O5","Ionization mode":"+","Mass":"741.6282","Retention Time":"0.904111","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(764.6164, 16387.64)(759.6615, 12516.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H83 N O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H71 N4 O10","Annotations":"[ C48 H71 N4 O10, overall=45.77, db=0.00, mfg=91.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H71 N4 O10","Ionization mode":"+","Mass":"863.5165","Retention Time":"12.448111","Score":"45.77","KEGG ID":"","MS1 Composite Spectrum":"(864.5237, 11600.02)(865.5286, 6827.59)(866.5317, 2654.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H71 N4 O10","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C5 N2 S2","Annotations":"[ C5 N2 S2, overall=22.49, db=0.00, mfg=44.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 N2 S2","Ionization mode":"+","Mass":"151.949","Retention Time":"0.88211113","Score":"22.49","KEGG ID":"","MS1 Composite Spectrum":"(174.9388, 19910.24)(326.8853, 2074.28)(304.9032, 3273.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 N2 S2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H14 O3 +4.240222","Annotations":"[ C6 H14 O3, overall=37.76, db=0.00, mfg=75.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H14 O3 +4.240222","Ionization mode":"+","Mass":"134.0943","Retention Time":"4.240222","Score":"37.76","KEGG ID":"","MS1 Composite Spectrum":"(291.182, 2067.75)(135.1018, 16050.56)(136.1081, 1522.59)(152.1281, 2112.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H8 N3 O5","Annotations":"[ C6 H8 N3 O5, overall=48.82, db=0.00, mfg=97.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H8 N3 O5","Ionization mode":"+","Mass":"202.0458","Retention Time":"0.95522213","Score":"48.82","KEGG ID":"","MS1 Composite Spectrum":"(225.0355, 4661.12)(203.0533, 688409.25)(204.0571, 49173.8)(205.0619, 10878.17)(220.083, 1915.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N3 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 N2 O2 S","Annotations":"[ C7 H2 N2 O2 S, overall=23.76, db=0.00, mfg=47.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 N2 O2 S","Ionization mode":"-","Mass":"177.9858","Retention Time":"0.989","Score":"23.76","KEGG ID":"","MS1 Composite Spectrum":"(176.9791, 3406.18)(236.9974, 871.8)(222.9846, 4758.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 N2 O2 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 O11 S","Annotations":"[ C7 H2 O11 S, overall=36.02, db=0.00, mfg=72.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 O11 S","Ionization mode":"+","Mass":"293.9322","Retention Time":"0.8795555","Score":"36.02","KEGG ID":"","MS1 Composite Spectrum":"(294.9391, 57732.58)(295.9434, 3125.67)(588.87, 5268.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 O11 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H12 N","Annotations":"[ C9 H12 N, overall=35.35, db=0.00, mfg=70.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H12 N","Ionization mode":"+","Mass":"134.0947","Retention Time":"3.809222","Score":"35.35","KEGG ID":"","MS1 Composite Spectrum":"(117.0917, 1630.26)(157.0854, 8584.21)(158.084, 737.42)(135.1017, 9354.86)(152.128, 10188.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H16 N2 O2","Annotations":"[ C9 H16 N2 O2, overall=42.27, db=0.00, mfg=84.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H16 N2 O2","Ionization mode":"+","Mass":"184.1214","Retention Time":"4.715778","Score":"42.27","KEGG ID":"","MS1 Composite Spectrum":"(207.1114, 7423.92)(185.1291, 65224.96)(186.1317, 8124.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594 -7.057889","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=94.97, db=94.97, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594 -7.057889","Ionization mode":"-","Mass":"488.2425","Retention Time":"7.057889","Score":"94.97","KEGG ID":"","MS1 Composite Spectrum":"(487.2352, 12802.28)(488.2385, 3619.19)(489.2377, 883.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=96.45, db=96.45, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate","Ionization mode":"-","Mass":"472.2477","Retention Time":"7.2571115","Score":"96.45","KEGG ID":"","MS1 Composite Spectrum":"(471.2411, 323904.3)(472.2441, 86682.29)(473.2432, 25282.3)(474.2439, 5303.86)(475.2457, 777.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"9","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Cordycepin +0.942","Annotations":"Cordycepin [ C10 H13 N5 O3, overall=82.72, db=82.72, CAS ID=73-03-0, KEGG ID=C08431, METLIN ID=66970 ]","CAS Number":"73-03-0","ChEBI ID":"","Compound Name":"Cordycepin +0.942","Ionization mode":"+","Mass":"251.1014","Retention Time":"0.942","Score":"82.72","KEGG ID":"C08431","MS1 Composite Spectrum":"(234.0984, 13229.18)(235.1023, 2021.29)(274.0961, 1857.66)(252.1104, 9553.28)(253.1187, 1506.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Crotanecine","Annotations":"Crotanecine [ C8 H13 N O3, overall=74.60, db=74.60, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ]","CAS Number":"5096-50-4","ChEBI ID":"","Compound Name":"Crotanecine","Ionization mode":"+","Mass":"171.0903","Retention Time":"1.2427777","Score":"74.6","KEGG ID":"C10284","MS1 Composite Spectrum":"(194.0822, 2701.45)(172.0973, 36349.84)(173.1001, 3655.96)(174.0883, 3040.52)(189.1239, 35713.41)(190.1239, 6060.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Cymarin -7.5345554","Annotations":"Cymarin [ C30 H44 O9, overall=89.51, db=89.51, CAS ID=508-77-0, KEGG ID=C08859, METLIN ID=43835 ]","CAS Number":"508-77-0","ChEBI ID":"","Compound Name":"Cymarin -7.5345554","Ionization mode":"-","Mass":"608.3191","Retention Time":"7.5345554","Score":"89.51","KEGG ID":"C08859","MS1 Composite Spectrum":"(607.3118, 10198.31)(608.3152, 3892.79)(609.3244, 1241.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O9","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Dicamba","Annotations":"Dicamba [ C8 H6 Cl2 O3, overall=54.32, db=54.32, CAS ID=1918-00-9, KEGG ID=C18597, METLIN ID=44584 ]","CAS Number":"1918-00-9","ChEBI ID":"","Compound Name":"Dicamba","Ionization mode":"+","Mass":"109.9858","Retention Time":"0.8373334","Score":"54.32","KEGG ID":"C18597","MS1 Composite Spectrum":"(128.0197, 10204.81)(238.0055, 39817.06)(239.0071, 13023.97)(240.0022, 15813.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 Cl2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +1.6625556","Annotations":"Diethylene glycol [ C4 H10 O3, overall=87.60, db=87.60, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +1.6625556","Ionization mode":"+","Mass":"106.063","Retention Time":"1.6625556","Score":"87.6","KEGG ID":"C14689","MS1 Composite Spectrum":"(89.0598, 1753.56)(129.0525, 20314.85)(107.0702, 74101.52)(108.0737, 3072.1)(109.0756, 1177.4)(124.0968, 97738.13)(125.1003, 5242.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M1 -5.783556","Annotations":"Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=78.26, db=78.26, CAS ID=, METLIN ID=1555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M1 -5.783556","Ionization mode":"-","Mass":"324.1675","Retention Time":"5.783556","Score":"78.26","KEGG ID":"","MS1 Composite Spectrum":"(323.1605, 13951.94)(324.1635, 3247.86)(305.1495, 2149.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +5.7805557","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=82.73, db=82.73, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +5.7805557","Ionization mode":"+","Mass":"324.1691","Retention Time":"5.7805557","Score":"82.73","KEGG ID":"","MS1 Composite Spectrum":"(347.1578, 6240.94)(348.1619, 1576.14)(325.176, 29907.05)(326.1806, 5505.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Diisopropyl phthalate","Annotations":"Diisopropyl phthalate [ C14 H18 O4, overall=95.06, db=95.06, CAS ID=605-45-8, KEGG ID=C14468, METLIN ID=70085 ]","CAS Number":"605-45-8","ChEBI ID":"","Compound Name":"Diisopropyl phthalate","Ionization mode":"+","Mass":"272.1017","Retention Time":"1.1925557","Score":"95.06","KEGG ID":"C14468","MS1 Composite Spectrum":"(273.109, 222051.06)(274.1135, 28823.73)(275.1168, 4650.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Dioxacarb","Annotations":"Dioxacarb [ C11 H13 N O4, overall=70.04, db=70.04, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb","Ionization mode":"+","Mass":"223.086","Retention Time":"1.6312222","Score":"70.04","KEGG ID":"C18953","MS1 Composite Spectrum":"(224.0938, 95258.08)(225.0961, 13809.99)(241.1241, 3857.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Dolichyl b-D-glucosyl phosphate","Annotations":"Dolichyl b-D-glucosyl phosphate [ C21 H39 O9 P, overall=47.14, db=47.14, CAS ID=220496-27-5, KEGG ID=C01246, METLIN ID=5969, HMP ID=HMDB01054 ]","CAS Number":"220496-27-5","ChEBI ID":"","Compound Name":"Dolichyl b-D-glucosyl phosphate","Ionization mode":"-","Mass":"526.2501","Retention Time":"9.878222","Score":"47.14","KEGG ID":"C01246","MS1 Composite Spectrum":"(525.2428, 4999.1)(526.2462, 1576.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 O9 P","Frequency":"9","HMP ID":"HMDB01054","LMP ID":""},{"Metabolite":"dTDP-D-glucuronate +6.7235556","Annotations":"dTDP-D-glucuronate [ C16 H24 N2 O17 P2, overall=52.85, db=52.85, KEGG ID=C06017, METLIN ID=66343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dTDP-D-glucuronate +6.7235556","Ionization mode":"+","Mass":"600.0323","Retention Time":"6.7235556","Score":"52.85","KEGG ID":"C06017","MS1 Composite Spectrum":"(601.0396, 106892.59)(602.0421, 20907.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O17 P2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Gabapentin","Annotations":"Gabapentin [ C9 H17 N O2, overall=79.73, db=79.73, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ]","CAS Number":"60142-96-3","ChEBI ID":"","Compound Name":"Gabapentin","Ionization mode":"+","Mass":"171.1263","Retention Time":"5.6349998","Score":"79.73","KEGG ID":"C07018","MS1 Composite Spectrum":"(172.1336, 22824.63)(173.1362, 3483.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O2","Frequency":"9","HMP ID":"HMDB05015","LMP ID":""},{"Metabolite":"Gly Ile Ala","Annotations":"Gly Ile Ala [ C11 H21 N3 O4, overall=62.80, db=62.80, METLIN ID=20118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Ile Ala","Ionization mode":"+","Mass":"242.1274","Retention Time":"1.3862222","Score":"62.8","KEGG ID":"","MS1 Composite Spectrum":"(225.1249, 5152.4)(265.1171, 4078.76)(243.135, 6685.57)(260.159, 18045.43)(261.1589, 3093.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Halaminol A","Annotations":"Halaminol A [ C14 H29 N O, overall=82.48, db=82.48, Lipid ID=LMSP01080034, METLIN ID=53934 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Halaminol A","Ionization mode":"+","Mass":"227.2255","Retention Time":"12.222111","Score":"82.48","KEGG ID":"","MS1 Composite Spectrum":"(250.2152, 1627.41)(228.233, 10656.0)(229.2367, 1908.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O","Frequency":"9","HMP ID":"","LMP ID":"LMSP01080034"},{"Metabolite":"Hippeastrine","Annotations":"Hippeastrine [ C17 H17 N O5, overall=95.58, db=95.58, CAS ID=477-17-8, KEGG ID=C08528, METLIN ID=67045 ]","CAS Number":"477-17-8","ChEBI ID":"","Compound Name":"Hippeastrine","Ionization mode":"-","Mass":"361.1151","Retention Time":"7.766556","Score":"95.58","KEGG ID":"C08528","MS1 Composite Spectrum":"(360.1078, 16716.77)(361.111, 3671.81)(362.1147, 636.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys Met","Annotations":"His Lys Met [ C17 H30 N6 O4 S, overall=89.40, db=89.40, METLIN ID=16754 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys Met","Ionization mode":"-","Mass":"414.2062","Retention Time":"6.221","Score":"89.4","KEGG ID":"","MS1 Composite Spectrum":"(413.1989, 28707.82)(414.2023, 7513.13)(415.1964, 2821.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 N6 O4 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Hydrocortisone butyrate propionate -10.588555","Annotations":"Hydrocortisone butyrate propionate [ C28 H40 O7, overall=66.04, db=66.04, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydrocortisone butyrate propionate -10.588555","Ionization mode":"-","Mass":"488.2789","Retention Time":"10.588555","Score":"66.04","KEGG ID":"C13358","MS1 Composite Spectrum":"(487.2718, 4987.31)(488.2751, 1611.14)(489.2828, 904.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O7","Frequency":"9","HMP ID":"","LMP ID":"LMST02030128"},{"Metabolite":"Istamycin AO +5.789","Annotations":"Istamycin AO [ C13 H27 N3 O7, overall=72.27, db=72.27, KEGG ID=C17982, METLIN ID=71978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin AO +5.789","Ionization mode":"+","Mass":"337.1862","Retention Time":"5.789","Score":"72.27","KEGG ID":"C17982","MS1 Composite Spectrum":"(355.2204, 13660.86)(356.2221, 2238.98)(692.4061, 18696.01)(693.4099, 6355.49)(694.4147, 2223.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H27 N3 O7","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"L-gamma-glutamyl-L-valine","Annotations":"L-gamma-glutamyl-L-valine [ C10 H18 N2 O5, overall=51.84, db=51.84, METLIN ID=62020, HMP ID=HMDB11172 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-gamma-glutamyl-L-valine","Ionization mode":"+","Mass":"246.124","Retention Time":"1.3873334","Score":"51.84","KEGG ID":"","MS1 Composite Spectrum":"(229.1198, 8014.08)(269.1167, 4914.78)(247.1313, 13661.31)(248.1235, 4510.42)(249.129, 1644.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"9","HMP ID":"HMDB11172","LMP ID":""},{"Metabolite":"Lupulone +9.726334","Annotations":"Lupulone [ C26 H38 O4, overall=87.39, db=87.39, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ]","CAS Number":"468-28-0","ChEBI ID":"","Compound Name":"Lupulone +9.726334","Ionization mode":"+","Mass":"414.2746","Retention Time":"9.726334","Score":"87.39","KEGG ID":"C10706","MS1 Composite Spectrum":"(437.2644, 3831.46)(438.2672, 1391.52)(415.2821, 24963.9)(416.2852, 6960.37)(417.2878, 1550.75)(829.5529, 2231.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Madecassic Acid -6.944778","Annotations":"Madecassic Acid [ C30 H48 O6, overall=98.69, db=98.69, CAS ID=18449-41-7, METLIN ID=43874 ]","CAS Number":"18449-41-7","ChEBI ID":"","Compound Name":"Madecassic Acid -6.944778","Ionization mode":"-","Mass":"550.3503","Retention Time":"6.944778","Score":"98.69","KEGG ID":"","MS1 Composite Spectrum":"(549.343, 62071.34)(550.3461, 22698.8)(551.3487, 4485.99)(552.3514, 482.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Met-Gly-OH","Annotations":"Met-Gly-OH [ C12 H14 N2 O6 S, overall=97.93, db=97.93, METLIN ID=65069 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met-Gly-OH","Ionization mode":"-","Mass":"314.0566","Retention Time":"4.235778","Score":"97.93","KEGG ID":"","MS1 Composite Spectrum":"(313.0493, 31335.36)(314.0524, 4440.4)(315.0493, 1804.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O6 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopexamine sulfate","Annotations":"Methyldopexamine sulfate [ C23 H34 N2 O5 S, overall=65.11, db=65.11, CAS ID=, METLIN ID=2392 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopexamine sulfate","Ionization mode":"+","Mass":"467.2461","Retention Time":"3.4351113","Score":"65.11","KEGG ID":"","MS1 Composite Spectrum":"(468.2537, 63503.38)(469.2576, 11641.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 N2 O5 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Mitragynine","Annotations":"Mitragynine [ C23 H30 N2 O4, overall=82.20, db=82.20, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ]","CAS Number":"4098-40-2","ChEBI ID":"","Compound Name":"Mitragynine","Ionization mode":"+","Mass":"398.2208","Retention Time":"7.7056675","Score":"82.2","KEGG ID":"C09226","MS1 Composite Spectrum":"(421.2101, 6147.02)(422.2124, 1920.91)(399.2278, 14669.82)(400.2306, 4028.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N2 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=99.68, db=99.68, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269","Ionization mode":"+","Mass":"419.2208","Retention Time":"8.564445","Score":"99.68","KEGG ID":"","MS1 Composite Spectrum":"(442.2101, 41278.01)(443.2136, 11923.39)(444.2168, 2008.84)(420.2283, 36144.55)(421.2314, 11251.91)(422.2361, 2078.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Myristic Acid ethyl ester","Annotations":"Myristic Acid ethyl ester [ C16 H32 O2, overall=70.49, db=70.49, CAS ID=124-06-1, METLIN ID=45004 ]","CAS Number":"124-06-1","ChEBI ID":"","Compound Name":"Myristic Acid ethyl ester","Ionization mode":"-","Mass":"256.2395","Retention Time":"13.717889","Score":"70.49","KEGG ID":"","MS1 Composite Spectrum":"(255.2321, 6730.94)(256.2354, 1782.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Myrrhanol A","Annotations":"Myrrhanol A [ C30 H52 O3, overall=25.07, db=25.07, METLIN ID=53807 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myrrhanol A","Ionization mode":"+","Mass":"465.3432","Retention Time":"14.552891","Score":"25.07","KEGG ID":"","MS1 Composite Spectrum":"(483.3772, 3242.37)(948.7189, 1972.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"N-(3,4-Dichlorophenyl)-malonamate","Annotations":"N-(3,4-Dichlorophenyl)-malonamate [ C9 H7 Cl2 N O3, overall=51.46, db=51.46, KEGG ID=C04205, METLIN ID=66136 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(3,4-Dichlorophenyl)-malonamate","Ionization mode":"+","Mass":"264.0087","Retention Time":"0.8361111","Score":"51.46","KEGG ID":"C04205","MS1 Composite Spectrum":"(265.0163, 40013.51)(266.0184, 12958.89)(267.015, 11788.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 Cl2 N O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butylbenzene","Annotations":"n-Butylbenzene [ C10 H14, overall=85.93, db=85.93, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ]","CAS Number":"104-51-8","ChEBI ID":"","Compound Name":"n-Butylbenzene","Ionization mode":"+","Mass":"152.1204","Retention Time":"10.134778","Score":"85.93","KEGG ID":"C18150","MS1 Composite Spectrum":"(135.1172, 14255.75)(136.12, 1747.3)(153.1277, 13943.31)(154.1306, 2153.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-1-aminonaphthalene","Annotations":"N-Hydroxy-1-aminonaphthalene [ C10 H9 N O, overall=73.45, db=73.45, CAS ID=607-30-7, KEGG ID=C14789, METLIN ID=70323 ]","CAS Number":"607-30-7","ChEBI ID":"","Compound Name":"N-Hydroxy-1-aminonaphthalene","Ionization mode":"+","Mass":"159.069","Retention Time":"3.265","Score":"73.45","KEGG ID":"C14789","MS1 Composite Spectrum":"(160.0765, 15854.28)(161.0799, 2837.77)(177.1026, 10691.36)(178.1099, 2377.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"N-oleoyl ethanolamine","Annotations":"N-oleoyl ethanolamine [ C20 H39 N O2, overall=66.24, db=66.24, Lipid ID=LMFA08040015, METLIN ID=75539, HMP ID=HMDB02088 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl ethanolamine","Ionization mode":"+","Mass":"342.3247","Retention Time":"11.616444","Score":"66.24","KEGG ID":"","MS1 Composite Spectrum":"(343.3319, 5976.7)(344.335, 2198.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H39 N O2","Frequency":"9","HMP ID":"HMDB02088","LMP ID":"LMFA08040015"},{"Metabolite":"N-stearoyl glutamic acid","Annotations":"N-stearoyl glutamic acid [ C23 H43 N O5, overall=99.54, db=99.54, Lipid ID=LMFA08020090, METLIN ID=75472 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl glutamic acid","Ionization mode":"+","Mass":"413.3141","Retention Time":"12.345333","Score":"99.54","KEGG ID":"","MS1 Composite Spectrum":"(414.3213, 35446.06)(415.3248, 9394.85)(416.3275, 1882.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H43 N O5","Frequency":"9","HMP ID":"","LMP ID":"LMFA08020090"},{"Metabolite":"N-stearoyl valine +13.434556","Annotations":"N-stearoyl valine [ C23 H45 N O3, overall=72.20, db=72.20, Lipid ID=LMFA08020122, METLIN ID=75504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl valine +13.434556","Ionization mode":"+","Mass":"383.3405","Retention Time":"13.434556","Score":"72.2","KEGG ID":"","MS1 Composite Spectrum":"(406.3302, 3491.18)(384.3462, 4814.07)(385.3508, 1594.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H45 N O3","Frequency":"9","HMP ID":"","LMP ID":"LMFA08020122"},{"Metabolite":"Obtusilic acid","Annotations":"Obtusilic acid [ C10 H18 O2, overall=62.31, db=62.31, Lipid ID=LMFA01030031, METLIN ID=34721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Obtusilic acid","Ionization mode":"+","Mass":"170.1307","Retention Time":"5.215","Score":"62.31","KEGG ID":"","MS1 Composite Spectrum":"(171.1383, 12084.72)(172.1375, 2397.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O2","Frequency":"9","HMP ID":"","LMP ID":"LMFA01030031"},{"Metabolite":"Orthoform","Annotations":"Orthoform [ C8 H9 N O3, overall=82.75, db=82.75, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ]","CAS Number":"536-25-4","ChEBI ID":"","Compound Name":"Orthoform","Ionization mode":"+","Mass":"167.0585","Retention Time":"1.2694446","Score":"82.75","KEGG ID":"C14171","MS1 Composite Spectrum":"(168.0661, 47285.12)(169.0692, 5819.75)(185.0947, 2620.03)(352.159, 2313.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"para-Benzoquinone dioxime +1.626","Annotations":"para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=66.81, db=66.81, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ]","CAS Number":"105-11-3","ChEBI ID":"","Compound Name":"para-Benzoquinone dioxime +1.626","Ionization mode":"+","Mass":"138.0434","Retention Time":"1.626","Score":"66.81","KEGG ID":"C19345","MS1 Composite Spectrum":"(139.0507, 8288.57)(156.0775, 28264.86)(157.0868, 2764.67)(294.1222, 2656.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H68 N O8 P, overall=86.98, db=86.98, Lipid ID=LMGP02010977, METLIN ID=77212 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"+","Mass":"389.7261","Retention Time":"5.842222","Score":"86.98","KEGG ID":"","MS1 Composite Spectrum":"(390.7332, 34323.45)(391.7365, 4065.58)(780.4598, 160635.69)(781.4624, 60824.24)(782.4656, 16973.54)(783.4674, 3256.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H68 N O8 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP02010977"},{"Metabolite":"PE-NMe2(O-14:0/O-14:0)","Annotations":"PE-NMe2(O-14:0/O-14:0) [ C35 H74 N O6 P, overall=30.37, db=30.37, Lipid ID=LMGP02040008, METLIN ID=40768 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE-NMe2(O-14:0/O-14:0)","Ionization mode":"+","Mass":"657.5024","Retention Time":"12.783778","Score":"30.37","KEGG ID":"","MS1 Composite Spectrum":"(658.5104, 4008.39)(659.5116, 2802.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H74 N O6 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP02040008"},{"Metabolite":"PG(16:1(9Z)/0:0)","Annotations":"PG(16:1(9Z)/0:0) [ C22 H43 O9 P, overall=54.43, db=54.43, Lipid ID=LMGP04050013, METLIN ID=80001 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(16:1(9Z)/0:0)","Ionization mode":"+","Mass":"482.262","Retention Time":"10.609222","Score":"54.43","KEGG ID":"","MS1 Composite Spectrum":"(505.2511, 2480.44)(483.269, 5289.72)(484.2739, 1951.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 O9 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP04050013"},{"Metabolite":"PG(22:2(13Z,16Z)/0:0)","Annotations":"PG(22:2(13Z,16Z)/0:0) [ C28 H53 O9 P, overall=62.78, db=62.78, Lipid ID=LMGP04050027, METLIN ID=80015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(22:2(13Z,16Z)/0:0)","Ionization mode":"+","Mass":"547.3202","Retention Time":"11.64689","Score":"62.78","KEGG ID":"","MS1 Composite Spectrum":"(565.3531, 12428.5)(566.3555, 3086.63)(1112.671, 1726.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H53 O9 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP04050027"},{"Metabolite":"PG(O-18:0/18:3(6Z,9Z,12Z)) -10.595445","Annotations":"PG(O-18:0/18:3(6Z,9Z,12Z)) [ C42 H79 O9 P, overall=54.92, db=54.92, Lipid ID=LMGP04020029, METLIN ID=79840 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-18:0/18:3(6Z,9Z,12Z)) -10.595445","Ionization mode":"-","Mass":"804.5502","Retention Time":"10.595445","Score":"54.92","KEGG ID":"","MS1 Composite Spectrum":"(803.5425, 2509.82)(804.5455, 1380.04)(805.5569, 3610.6)(806.5615, 1539.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H79 O9 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP04020029"},{"Metabolite":"PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C46 H83 O9 P, overall=67.44, db=67.44, Lipid ID=LMGP04020064, METLIN ID=79875 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"810.5823","Retention Time":"10.610223","Score":"67.44","KEGG ID":"","MS1 Composite Spectrum":"(833.5714, 11491.93)(834.5712, 6543.01)(835.573, 2134.18)(811.5901, 16020.03)(812.5911, 6056.0)(813.5951, 1766.86)(828.6096, 1542.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H83 O9 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP04020064"},{"Metabolite":"Phenylacetylglycine dimethylamide","Annotations":"Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=85.08, db=85.08, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ]","CAS Number":"6/5/3738","ChEBI ID":"","Compound Name":"Phenylacetylglycine dimethylamide","Ionization mode":"+","Mass":"237.1479","Retention Time":"0.8362222","Score":"85.08","KEGG ID":"C12958","MS1 Composite Spectrum":"(238.1552, 37649.01)(239.1578, 6370.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Physovenine -5.4121113","Annotations":"Physovenine [ C14 H18 N2 O3, overall=88.46, db=88.46, CAS ID=6091-05-0, KEGG ID=C09232, METLIN ID=67539 ]","CAS Number":"6091-05-0","ChEBI ID":"","Compound Name":"Physovenine -5.4121113","Ionization mode":"-","Mass":"322.1519","Retention Time":"5.4121113","Score":"88.46","KEGG ID":"C09232","MS1 Composite Spectrum":"(643.2957, 4213.63)(644.3003, 1516.97)(645.3115, 1299.15)(321.1446, 19436.23)(322.1483, 3552.94)(323.151, 1572.04)(303.1346, 894.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/12:0) +6.2968884","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=89.66, db=89.66, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0) +6.2968884","Ionization mode":"+","Mass":"715.4282","Retention Time":"6.2968884","Score":"89.66","KEGG ID":"","MS1 Composite Spectrum":"(716.4358, 125689.0)(717.4388, 40589.41)(718.4408, 3976.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"PI(P-16:0/0:0)","Annotations":"PI(P-16:0/0:0) [ C25 H49 O11 P, overall=90.81, db=90.81, Lipid ID=LMGP06070003, METLIN ID=81203 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-16:0/0:0)","Ionization mode":"-","Mass":"616.3219","Retention Time":"6.946333","Score":"90.81","KEGG ID":"","MS1 Composite Spectrum":"(1231.637, 1338.88)(1232.643, 1317.12)(615.3147, 14454.6)(616.319, 5497.73)(617.319, 1387.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H49 O11 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP06070003"},{"Metabolite":"Piperidione","Annotations":"Piperidione [ C9 H15 N O2, overall=96.75, db=96.75, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ]","CAS Number":"77-03-2","ChEBI ID":"","Compound Name":"Piperidione","Ionization mode":"+","Mass":"186.1377","Retention Time":"3.890667","Score":"96.75","KEGG ID":"C17730","MS1 Composite Spectrum":"(187.1449, 321046.62)(188.1478, 34448.25)(189.1494, 3017.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Piperonyl sulfoxide","Annotations":"Piperonyl sulfoxide [ C18 H28 O3 S, overall=29.29, db=29.29, CAS ID=120-62-7, KEGG ID=C19147, METLIN ID=72888 ]","CAS Number":"120-62-7","ChEBI ID":"","Compound Name":"Piperonyl sulfoxide","Ionization mode":"+","Mass":"324.1793","Retention Time":"5.693111","Score":"29.29","KEGG ID":"C19147","MS1 Composite Spectrum":"(342.2124, 8258.23)(666.3896, 4335.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O3 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Pleurostyline +5.847111","Annotations":"Pleurostyline [ C25 H29 N3 O2, overall=61.09, db=61.09, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ]","CAS Number":"67257-79-8","ChEBI ID":"","Compound Name":"Pleurostyline +5.847111","Ionization mode":"+","Mass":"420.2466","Retention Time":"5.847111","Score":"61.09","KEGG ID":"C10612","MS1 Composite Spectrum":"(421.2603, 135917.4)(422.2622, 16921.11)(438.281, 38728.95)(439.2845, 4334.75)(858.5275, 69167.42)(859.5304, 28999.26)(860.5329, 8301.3)(861.5368, 1224.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Pleurostyline +5.936333","Annotations":"Pleurostyline [ C25 H29 N3 O2, overall=84.45, db=84.45, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ]","CAS Number":"67257-79-8","ChEBI ID":"","Compound Name":"Pleurostyline +5.936333","Ionization mode":"+","Mass":"411.7391","Retention Time":"5.936333","Score":"84.45","KEGG ID":"C10612","MS1 Composite Spectrum":"(412.7467, 19731.21)(413.7495, 2946.29)(824.4851, 81947.91)(825.4877, 33686.56)(826.4915, 9863.04)(827.4928, 1996.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Practolol +3.937667","Annotations":"Practolol [ C14 H22 N2 O3, overall=85.92, db=85.92, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ]","CAS Number":"6673-35-4","ChEBI ID":"","Compound Name":"Practolol +3.937667","Ionization mode":"+","Mass":"283.1894","Retention Time":"3.937667","Score":"85.92","KEGG ID":"C11696","MS1 Composite Spectrum":"(284.1973, 28694.54)(285.2004, 4837.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"PS(19:0/0:0)","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=84.53, db=84.53, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0)","Ionization mode":"+","Mass":"539.3237","Retention Time":"5.8324447","Score":"84.53","KEGG ID":"","MS1 Composite Spectrum":"(540.331, 165900.81)(541.3336, 32907.02)(542.3362, 2482.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP03050028"},{"Metabolite":"PS(O-20:0/0:0) +5.8921113","Annotations":"PS(O-20:0/0:0) [ C26 H54 N O8 P, overall=70.28, db=70.28, Lipid ID=LMGP03060001, METLIN ID=78861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-20:0/0:0) +5.8921113","Ionization mode":"+","Mass":"561.337","Retention Time":"5.8921113","Score":"70.28","KEGG ID":"","MS1 Composite Spectrum":"(562.3446, 228568.52)(563.3474, 47808.97)(564.35, 3499.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H54 N O8 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP03060001"},{"Metabolite":"Pseudouridine -1.6374445","Annotations":"Pseudouridine [ C9 H12 N2 O6, overall=96.73, db=96.73, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ]","CAS Number":"1445-07-4","ChEBI ID":"","Compound Name":"Pseudouridine -1.6374445","Ionization mode":"-","Mass":"244.0693","Retention Time":"1.6374445","Score":"96.73","KEGG ID":"C02067","MS1 Composite Spectrum":"(243.0622, 26722.58)(244.0663, 2775.67)(245.0652, 898.3)(289.0674, 4066.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O6","Frequency":"9","HMP ID":"HMDB00767","LMP ID":""},{"Metabolite":"Quinagolide +6.7464447","Annotations":"Quinagolide [ C20 H33 N3 O3 S, overall=87.23, db=87.23, CAS ID=87056-78-8, METLIN ID=2207 ]","CAS Number":"87056-78-8","ChEBI ID":"","Compound Name":"Quinagolide +6.7464447","Ionization mode":"+","Mass":"417.2051","Retention Time":"6.7464447","Score":"87.23","KEGG ID":"","MS1 Composite Spectrum":"(418.2125, 79252.04)(419.2157, 23226.46)(420.218, 4298.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 N3 O3 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Risperidone -7.7713337","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=94.02, db=94.02, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone -7.7713337","Ionization mode":"-","Mass":"470.2323","Retention Time":"7.7713337","Score":"94.02","KEGG ID":"C07238","MS1 Composite Spectrum":"(939.4599, 4683.6)(940.4635, 2566.04)(941.4635, 1294.55)(469.2262, 472598.97)(470.2288, 139897.81)(471.2285, 39139.22)(472.2295, 6944.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"9","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"S-[(E)-Prop-1-enyl]-L-cysteine S-oxide","Annotations":"S-[(E)-Prop-1-enyl]-L-cysteine S-oxide [ C6 H11 N O3 S, overall=45.36, db=45.36, CAS ID=23315-20-0, KEGG ID=C08295, METLIN ID=66892 ]","CAS Number":"23315-20-0","ChEBI ID":"","Compound Name":"S-[(E)-Prop-1-enyl]-L-cysteine S-oxide","Ionization mode":"+","Mass":"177.0464","Retention Time":"3.4738889","Score":"45.36","KEGG ID":"C08295","MS1 Composite Spectrum":"(200.0358, 5422.42)(178.0539, 13435.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Se-Adenosylselenohomocysteine","Annotations":"Se-Adenosylselenohomocysteine [ C14 H20 N6 O5 Se, overall=66.64, db=66.64, KEGG ID=C05692, METLIN ID=61983, HMP ID=HMDB11117 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Se-Adenosylselenohomocysteine","Ionization mode":"-","Mass":"426.0723","Retention Time":"3.4161112","Score":"66.64","KEGG ID":"C05692","MS1 Composite Spectrum":"(425.0653, 8464.29)(426.0689, 1472.35)(427.0637, 2875.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N6 O5 Se","Frequency":"9","HMP ID":"HMDB11117","LMP ID":""},{"Metabolite":"Serratanidine","Annotations":"Serratanidine [ C16 H25 N O4, overall=51.38, db=51.38, CAS ID=19637-58-2, KEGG ID=C09899, METLIN ID=67995 ]","CAS Number":"19637-58-2","ChEBI ID":"","Compound Name":"Serratanidine","Ionization mode":"+","Mass":"295.1762","Retention Time":"5.5896664","Score":"51.38","KEGG ID":"C09899","MS1 Composite Spectrum":"(296.1828, 7601.5)(313.2102, 44993.13)(314.213, 2435.75)(591.3565, 1788.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Solanidine","Annotations":"Solanidine [ C27 H43 N O, overall=99.76, db=99.76, Lipid ID=LMST01150007, KEGG ID=C06543, METLIN ID=41808 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Solanidine","Ionization mode":"+","Mass":"397.3344","Retention Time":"8.325","Score":"99.76","KEGG ID":"C06543","MS1 Composite Spectrum":"(398.342, 227120.08)(399.3453, 68244.83)(400.3483, 10000.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O","Frequency":"9","HMP ID":"","LMP ID":"LMST01150007"},{"Metabolite":"Sophoranone","Annotations":"Sophoranone [ C30 H36 O4, overall=75.43, db=75.43, Lipid ID=LMPK12140034, KEGG ID=C08719, METLIN ID=52524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sophoranone","Ionization mode":"+","Mass":"477.2911","Retention Time":"7.3854446","Score":"75.43","KEGG ID":"C08719","MS1 Composite Spectrum":"(478.2984, 16459.48)(479.2999, 5314.35)(480.3014, 1826.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H36 O4","Frequency":"9","HMP ID":"","LMP ID":"LMPK12140034"},{"Metabolite":"Symphytine +5.9939995","Annotations":"Symphytine [ C20 H31 N O6, overall=61.58, db=61.58, CAS ID=22571-95-5, KEGG ID=C10409, METLIN ID=68313 ]","CAS Number":"22571-95-5","ChEBI ID":"","Compound Name":"Symphytine +5.9939995","Ionization mode":"+","Mass":"381.2123","Retention Time":"5.9939995","Score":"61.58","KEGG ID":"C10409","MS1 Composite Spectrum":"(399.2464, 15671.25)(400.25, 2450.43)(780.4579, 7210.42)(781.4604, 2474.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Syringolin A","Annotations":"Syringolin A [ C24 H39 N5 O6, overall=54.40, db=54.40, KEGG ID=C15701, METLIN ID=71033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Syringolin A","Ionization mode":"+","Mass":"510.3209","Retention Time":"6.3932223","Score":"54.4","KEGG ID":"C15701","MS1 Composite Spectrum":"(511.3282, 7395.78)(512.3312, 1194.65)(513.3212, 2006.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N5 O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Tacrolimus +6.569333","Annotations":"Tacrolimus [ C44 H69 N O12, overall=86.04, db=86.04, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ]","CAS Number":"104987-11-3","ChEBI ID":"","Compound Name":"Tacrolimus +6.569333","Ionization mode":"+","Mass":"803.4811","Retention Time":"6.569333","Score":"86.04","KEGG ID":"C01375","MS1 Composite Spectrum":"(804.4884, 31544.83)(805.4916, 12772.73)(806.4917, 1598.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O12","Frequency":"9","HMP ID":"","LMP ID":"LMPK04000003"},{"Metabolite":"Teleocidin B-1","Annotations":"Teleocidin B-1 [ C28 H41 N3 O2, overall=41.38, db=41.38, CAS ID=95044-71-6, KEGG ID=C05150, METLIN ID=66297 ]","CAS Number":"95044-71-6","ChEBI ID":"","Compound Name":"Teleocidin B-1","Ionization mode":"+","Mass":"451.3274","Retention Time":"13.755","Score":"41.38","KEGG ID":"C05150","MS1 Composite Spectrum":"(469.3554, 2555.73)(920.6865, 1955.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H41 N3 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"trans,trans-1,4-Diphenyl-1,3-butadiene","Annotations":"trans,trans-1,4-Diphenyl-1,3-butadiene [ C16 H14, overall=85.05, db=85.05, KEGG ID=C14761, METLIN ID=70315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans,trans-1,4-Diphenyl-1,3-butadiene","Ionization mode":"+","Mass":"228.091","Retention Time":"4.699111","Score":"85.05","KEGG ID":"C14761","MS1 Composite Spectrum":"(229.0983, 29841.8)(230.1025, 5604.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Trimeprazine sulfoxide","Annotations":"Trimeprazine sulfoxide [ C18 H22 N2 O S, overall=71.26, db=71.26, CAS ID=10071-07-5, METLIN ID=2943 ]","CAS Number":"10071-07-5","ChEBI ID":"","Compound Name":"Trimeprazine sulfoxide","Ionization mode":"+","Mass":"314.1479","Retention Time":"0.9372222","Score":"71.26","KEGG ID":"","MS1 Composite Spectrum":"(337.1334, 1388.66)(315.1552, 136085.11)(316.1582, 24655.83)(317.1622, 4905.98)(332.1823, 2076.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(butoxyethyl)phosphate -10.605223","Annotations":"Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=57.94, db=57.94, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ]","CAS Number":"78-51-3","ChEBI ID":"","Compound Name":"Tris(butoxyethyl)phosphate -10.605223","Ionization mode":"-","Mass":"458.2631","Retention Time":"10.605223","Score":"57.94","KEGG ID":"C14446","MS1 Composite Spectrum":"(457.2554, 7363.98)(458.2588, 2615.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 O7 P","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +4.385","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=97.80, db=97.80, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +4.385","Ionization mode":"+","Mass":"294.1586","Retention Time":"4.385","Score":"97.8","KEGG ID":"","MS1 Composite Spectrum":"(317.1464, 2024.25)(295.166, 279240.8)(296.1691, 46567.35)(297.172, 7421.53)(298.1671, 1613.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Thr Lys","Annotations":"Tyr Thr Lys [ C19 H30 N4 O6, overall=94.11, db=94.11, METLIN ID=22716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr Lys","Ionization mode":"+","Mass":"410.2153","Retention Time":"4.709222","Score":"94.11","KEGG ID":"","MS1 Composite Spectrum":"(411.2218, 14390.47)(412.2245, 3737.06)(428.249, 77798.11)(429.2521, 16034.19)(430.2533, 3080.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N4 O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Lys","Annotations":"Tyr Tyr Lys [ C24 H32 N4 O6, overall=53.27, db=53.27, METLIN ID=23500 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Lys","Ionization mode":"+","Mass":"472.2348","Retention Time":"10.609889","Score":"53.27","KEGG ID":"","MS1 Composite Spectrum":"(473.242, 10664.37)(474.2478, 2922.65)(475.2412, 3625.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N4 O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Undecanedioic acid -7.585","Annotations":"Undecanedioic acid [ C11 H20 O4, overall=85.01, db=85.01, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ]","CAS Number":"1852-04-6","ChEBI ID":"","Compound Name":"Undecanedioic acid -7.585","Ionization mode":"-","Mass":"216.136","Retention Time":"7.585","Score":"85.01","KEGG ID":"","MS1 Composite Spectrum":"(215.1287, 9090.62)(216.1323, 1338.43)(197.1179, 825.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O4","Frequency":"9","HMP ID":"HMDB00888","LMP ID":"LMFA01170007"},{"Metabolite":"Zalcitabine","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=92.67, db=92.67, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine","Ionization mode":"+","Mass":"211.0959","Retention Time":"3.0861113","Score":"92.67","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1032, 29688.8)(213.107, 3373.8)(214.11, 1374.71)(229.1288, 3085.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin -5.555625","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=86.49, db=86.49, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -5.555625","Ionization mode":"-","Mass":"386.175","Retention Time":"5.555625","Score":"86.49","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1676, 16063.62)(386.1713, 3942.74)(387.1689, 1060.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol","Annotations":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=68.91, db=68.91, KEGG ID=C04166, METLIN ID=66125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol","Ionization mode":"+","Mass":"224.1414","Retention Time":"9.103375","Score":"68.91","KEGG ID":"C04166","MS1 Composite Spectrum":"(247.1304, 1933.36)(225.1487, 7080.32)(226.152, 1787.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(±)8-gingerol","Annotations":"(±)8-gingerol [ C19 H30 O4, overall=64.47, db=64.47, CAS ID=77398-92-6, METLIN ID=84966 ]","CAS Number":"77398-92-6","ChEBI ID":"","Compound Name":"(±)8-gingerol","Ionization mode":"-","Mass":"322.217","Retention Time":"11.994123","Score":"64.47","KEGG ID":"","MS1 Composite Spectrum":"(321.2097, 4850.1)(322.2142, 1002.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid","Annotations":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=55.92, db=55.92, Lipid ID=LMFA02010014, METLIN ID=74959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid","Ionization mode":"+","Mass":"285.2309","Retention Time":"11.81525","Score":"55.92","KEGG ID":"","MS1 Composite Spectrum":"(286.2384, 6781.81)(287.2376, 2201.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O3","Frequency":"8","HMP ID":"","LMP ID":"LMFA02010014"},{"Metabolite":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone","Annotations":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=80.14, db=80.14, Lipid ID=LMPK12140130, METLIN ID=52620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone","Ionization mode":"-","Mass":"330.1093","Retention Time":"6.145","Score":"80.14","KEGG ID":"","MS1 Composite Spectrum":"(329.1018, 10011.93)(330.1054, 1832.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"8","HMP ID":"","LMP ID":"LMPK12140130"},{"Metabolite":"(2S)-2-Phospholactate","Annotations":"(2S)-2-Phospholactate [ C3 H7 O6 P, overall=76.93, db=76.93, KEGG ID=C19156, METLIN ID=72896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S)-2-Phospholactate","Ionization mode":"-","Mass":"169.9966","Retention Time":"5.190625","Score":"76.93","KEGG ID":"C19156","MS1 Composite Spectrum":"(168.9893, 36873.43)(169.9933, 1647.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 O6 P","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(4S)-4,5-Dihydroxypentan-2,3-dione -3.1940002","Annotations":"(4S)-4,5-Dihydroxypentan-2,3-dione [ C5 H8 O4, overall=99.85, db=99.85, CAS ID=, KEGG ID=C11838, METLIN ID=63432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4S)-4,5-Dihydroxypentan-2,3-dione -3.1940002","Ionization mode":"-","Mass":"132.0423","Retention Time":"3.1940002","Score":"99.85","KEGG ID":"C11838","MS1 Composite Spectrum":"(131.035, 74526.98)(132.0386, 3894.58)(133.0397, 952.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(6S)-dehydrovomifoliol","Annotations":"(6S)-dehydrovomifoliol [ C13 H18 O3, overall=43.46, db=43.46, KEGG ID=C02533, METLIN ID=53371 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(6S)-dehydrovomifoliol","Ionization mode":"+","Mass":"222.1272","Retention Time":"8.589874","Score":"43.46","KEGG ID":"C02533","MS1 Composite Spectrum":"(245.1166, 1918.73)(240.1604, 4156.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-3-methylglutaconic acid +0.971125","Annotations":"(E)-3-methylglutaconic acid [ C6 H8 O4, overall=80.37, db=80.37, Lipid ID=LMFA01170068, METLIN ID=45911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(E)-3-methylglutaconic acid +0.971125","Ionization mode":"+","Mass":"144.0427","Retention Time":"0.971125","Score":"80.37","KEGG ID":"","MS1 Composite Spectrum":"(127.0406, 2113.65)(145.0488, 5534.08)(162.0766, 42440.21)(163.0775, 3690.5)(306.1214, 2501.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O4","Frequency":"8","HMP ID":"","LMP ID":"LMFA01170068"},{"Metabolite":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole -4.4807506","Annotations":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, overall=61.67, db=61.67, METLIN ID=693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole -4.4807506","Ionization mode":"-","Mass":"233.0663","Retention Time":"4.4807506","Score":"61.67","KEGG ID":"","MS1 Composite Spectrum":"(465.1247, 3891.05)(466.1291, 988.44)(232.059, 10497.25)(233.0576, 1684.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid","Annotations":"1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=97.55, db=97.55, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ]","CAS Number":"1026078-50-1","ChEBI ID":"","Compound Name":"1,4'-Bipiperidine-1'-carboxylic acid","Ionization mode":"+","Mass":"229.1797","Retention Time":"2.2265","Score":"97.55","KEGG ID":"C16836","MS1 Composite Spectrum":"(230.187, 73454.84)(231.1897, 9464.75)(232.1916, 1516.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1007.2722@0.890125","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1007.2722@0.890125","Ionization mode":"-","Mass":"1007.2722","Retention Time":"0.890125","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1006.2649, 3523.27)(1007.264, 3070.11)(1008.2644, 3847.83)(1009.2636, 2780.46)(1010.2683, 2249.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1059.2378@0.89062494","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1059.2378@0.89062494","Ionization mode":"-","Mass":"1059.2378","Retention Time":"0.89062494","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1058.2305, 2746.75)(1059.2347, 1844.72)(1060.2129, 3934.89)(1061.2335, 1746.97)(1062.2178, 2936.22)(1063.2314, 1772.1)(1064.2162, 2583.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"121.9617@0.81949997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"121.9617@0.81949997","Ionization mode":"-","Mass":"121.9617","Retention Time":"0.81949997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(120.9544, 2075.01)(180.9754, 8911.13)(166.9598, 1946.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one","Annotations":"12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one [ C19 H25 F O3, overall=28.16, db=28.16, KEGG ID=C15165, METLIN ID=70655 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one","Ionization mode":"+","Mass":"320.1823","Retention Time":"6.7996244","Score":"28.16","KEGG ID":"C15165","MS1 Composite Spectrum":"(343.1734, 1818.04)(321.1877, 2123.36)(338.2168, 3269.61)(339.2182, 1653.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 F O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"161.8494@0.99775","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"161.8494@0.99775","Ionization mode":"-","Mass":"161.8494","Retention Time":"0.99775","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(160.843, 136541.39)(161.8436, 3299.33)(162.8399, 124796.94)(163.8396, 1763.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"170.9198@0.886","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"170.9198@0.886","Ionization mode":"+","Mass":"170.9198","Retention Time":"0.886","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(364.8266, 4966.12)(188.9544, 7854.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +10.609125","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=72.85, db=72.85, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +10.609125","Ionization mode":"+","Mass":"349.2827","Retention Time":"10.609125","Score":"72.85","KEGG ID":"","MS1 Composite Spectrum":"(332.2796, 7854.89)(333.2826, 2297.57)(350.2896, 6364.2)(351.2952, 1617.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"8","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"190.9389@0.831125","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"190.9389@0.831125","Ionization mode":"-","Mass":"190.9389","Retention Time":"0.831125","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(189.9317, 20389.57)(190.9293, 5979.26)(191.9328, 709.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyluric acid","Annotations":"1-Methyluric acid [ C6 H6 N4 O3, overall=99.54, db=99.54, CAS ID=708-79-2, KEGG ID=C16359, METLIN ID=2821, HMP ID=HMDB03099 ]","CAS Number":"708-79-2","ChEBI ID":"","Compound Name":"1-Methyluric acid","Ionization mode":"-","Mass":"182.0438","Retention Time":"3.1087499","Score":"99.54","KEGG ID":"C16359","MS1 Composite Spectrum":"(363.0797, 25536.58)(364.0823, 4097.57)(365.0835, 950.27)(181.0368, 114691.21)(182.0395, 8588.01)(183.0401, 898.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O3","Frequency":"8","HMP ID":"HMDB03099","LMP ID":""},{"Metabolite":"1-Naphthylamine","Annotations":"1-Naphthylamine [ C10 H9 N, overall=98.56, db=98.56, CAS ID=134-32-7, KEGG ID=C14790, METLIN ID=70324 ]","CAS Number":"134-32-7","ChEBI ID":"","Compound Name":"1-Naphthylamine","Ionization mode":"+","Mass":"143.0738","Retention Time":"4.6495","Score":"98.56","KEGG ID":"C14790","MS1 Composite Spectrum":"(309.1357, 1122.22)(144.0812, 151719.9)(145.0845, 17782.24)(146.0871, 2078.93)(161.1077, 51776.44)(162.1118, 6767.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2 -(Butylamido)-4-hydroxybutanoic acid +1.0313749","Annotations":"2 -(Butylamido)-4-hydroxybutanoic acid [ C8 H15 N O4, overall=78.10, db=78.10, KEGG ID=C11843, METLIN ID=69240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2 -(Butylamido)-4-hydroxybutanoic acid +1.0313749","Ionization mode":"+","Mass":"189.1011","Retention Time":"1.0313749","Score":"78.1","KEGG ID":"C11843","MS1 Composite Spectrum":"(172.0989, 2737.39)(212.0915, 4134.05)(190.1084, 24067.76)(191.1106, 3047.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 +11.89","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=46.09, db=46.09, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 +11.89","Ionization mode":"+","Mass":"344.2188","Retention Time":"11.89","Score":"46.09","KEGG ID":"","MS1 Composite Spectrum":"(367.2084, 4399.18)(362.254, 3940.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"231.8354@0.900375","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"231.8354@0.900375","Ionization mode":"+","Mass":"231.8354","Retention Time":"0.900375","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(254.8244, 146565.48)(486.6584, 18402.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.1303749","Annotations":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=85.07, db=85.07, Lipid ID=LMFA01050242, METLIN ID=74608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.1303749","Ionization mode":"+","Mass":"174.0536","Retention Time":"1.1303749","Score":"85.07","KEGG ID":"","MS1 Composite Spectrum":"(197.0431, 11539.15)(175.0632, 2116.76)(192.0873, 19583.42)(193.0902, 1699.73)(349.1117, 1635.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"8","HMP ID":"","LMP ID":"LMFA01050242"},{"Metabolite":"2-Hydroxymethylclavam","Annotations":"2-Hydroxymethylclavam [ C6 H9 N O3, overall=44.89, db=44.89, CAS ID=66036-39-3, KEGG ID=C17357, METLIN ID=71631 ]","CAS Number":"66036-39-3","ChEBI ID":"","Compound Name":"2-Hydroxymethylclavam","Ionization mode":"+","Mass":"143.0586","Retention Time":"3.133","Score":"44.89","KEGG ID":"C17357","MS1 Composite Spectrum":"(309.1064, 4108.09)(144.0662, 6315.91)(161.0919, 5001.06)(304.1525, 1184.41)(287.1303, 2353.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylpyridine","Annotations":"2-Methylpyridine [ C6 H7 N, overall=98.93, db=98.93, CAS ID=109-06-8, KEGG ID=C14447, METLIN ID=70069 ]","CAS Number":"109-06-8","ChEBI ID":"","Compound Name":"2-Methylpyridine","Ionization mode":"+","Mass":"93.0578","Retention Time":"1.062","Score":"98.93","KEGG ID":"C14447","MS1 Composite Spectrum":"(209.1066, 2648.9)(94.0654, 362401.56)(95.0685, 29250.23)(96.0713, 1930.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2-Nitrofuran","Annotations":"2-Nitrofuran [ C4 H3 N O3, overall=16.58, db=16.58, CAS ID=609-39-2, KEGG ID=C14414, METLIN ID=70043 ]","CAS Number":"609-39-2","ChEBI ID":"","Compound Name":"2-Nitrofuran","Ionization mode":"-","Mass":"113.0138","Retention Time":"0.96237504","Score":"16.58","KEGG ID":"C14414","MS1 Composite Spectrum":"(112.0065, 1622.8)(158.0122, 48496.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H3 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2-Phenylbutyrolactone","Annotations":"2-Phenylbutyrolactone [ C10 H10 O2, overall=70.53, db=70.53, CAS ID=6836-98-2, METLIN ID=1824 ]","CAS Number":"6836-98-2","ChEBI ID":"","Compound Name":"2-Phenylbutyrolactone","Ionization mode":"+","Mass":"162.0684","Retention Time":"8.306","Score":"70.53","KEGG ID":"","MS1 Composite Spectrum":"(163.076, 13500.98)(164.0803, 2470.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyridyl hydroxymethane sulfonic acid","Annotations":"2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=99.48, db=99.48, KEGG ID=C11327, METLIN ID=68992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Pyridyl hydroxymethane sulfonic acid","Ionization mode":"-","Mass":"189.0095","Retention Time":"1.27525","Score":"99.48","KEGG ID":"C11327","MS1 Composite Spectrum":"(188.0023, 109662.58)(189.0054, 9265.15)(190.0003, 5868.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O4 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.371876","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=91.82, db=91.82, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.371876","Ionization mode":"-","Mass":"390.2756","Retention Time":"9.371876","Score":"91.82","KEGG ID":"C11637","MS1 Composite Spectrum":"(779.5451, 779.0)(389.2684, 12983.19)(390.2716, 3650.59)(391.2747, 1011.78)(435.2735, 5791.68)(436.2761, 2322.08)(437.2871, 847.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.42025","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=96.36, db=96.36, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.42025","Ionization mode":"-","Mass":"392.2913","Retention Time":"10.42025","Score":"96.36","KEGG ID":"","MS1 Composite Spectrum":"(783.5778, 5499.71)(784.5805, 3033.26)(785.5836, 1066.71)(391.2843, 65518.0)(392.2875, 16741.36)(393.2904, 2863.39)(451.3057, 710.06)(437.2896, 52518.41)(438.2928, 14667.26)(439.2955, 2664.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methyl-2-thiohydantoin","Annotations":"3-Methyl-2-thiohydantoin [ C4 H6 N2 O S, overall=46.13, db=46.13, CAS ID=694-68-8, METLIN ID=1188 ]","CAS Number":"694-68-8","ChEBI ID":"","Compound Name":"3-Methyl-2-thiohydantoin","Ionization mode":"-","Mass":"176.028","Retention Time":"0.9625","Score":"46.13","KEGG ID":"","MS1 Composite Spectrum":"(351.0442, 1554.81)(175.0178, 5338.57)(221.0261, 3501.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N2 O S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methylamino-1,2-propandiol","Annotations":"3-Methylamino-1,2-propandiol [ C4 H11 N O2, overall=87.66, db=87.66, CAS ID=40137-22-2, METLIN ID=44718 ]","CAS Number":"40137-22-2","ChEBI ID":"","Compound Name":"3-Methylamino-1,2-propandiol","Ionization mode":"+","Mass":"105.0792","Retention Time":"0.97425","Score":"87.66","KEGG ID":"","MS1 Composite Spectrum":"(128.0698, 2867.77)(233.1501, 6811.58)(106.0862, 31329.07)(107.0896, 1302.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-adipic acid","Annotations":"3-oxo-adipic acid [ C6 H8 O5, overall=47.57, db=47.57, Lipid ID=LMFA01170096, METLIN ID=74939, HMP ID=HMDB00398 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-adipic acid","Ionization mode":"-","Mass":"160.0364","Retention Time":"1.3837501","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(319.0667, 1292.38)(159.0298, 4784.0)(219.0514, 2614.17)(205.0345, 1666.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O5","Frequency":"8","HMP ID":"HMDB00398","LMP ID":"LMFA01170096"},{"Metabolite":"422.7702@6.094375","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"422.7702@6.094375","Ionization mode":"+","Mass":"422.7702","Retention Time":"6.094375","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(423.7778, 61742.49)(424.7807, 4402.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"445.6798@0.8945","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"445.6798@0.8945","Ionization mode":"-","Mass":"445.6798","Retention Time":"0.8945","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(890.3501, 3970.03)(891.3478, 3373.91)(892.345, 3540.0)(893.3458, 2249.72)(894.3418, 2013.26)(444.6728, 71457.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"486.7938@6.1848755","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"486.7938@6.1848755","Ionization mode":"+","Mass":"486.7938","Retention Time":"6.1848755","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(487.801, 64318.65)(488.8041, 6167.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4-Formylsalicylic acid","Annotations":"4-Formylsalicylic acid [ C8 H6 O4, overall=86.04, db=86.04, CAS ID=51572-88-4, KEGG ID=C14100, METLIN ID=69795 ]","CAS Number":"51572-88-4","ChEBI ID":"","Compound Name":"4-Formylsalicylic acid","Ionization mode":"-","Mass":"166.0263","Retention Time":"4.36075","Score":"86.04","KEGG ID":"C14100","MS1 Composite Spectrum":"(165.0192, 30493.05)(166.0222, 3191.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) +6.969125","Annotations":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=45.70, db=45.70, Lipid ID=LMPK12050012, METLIN ID=47535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) +6.969125","Ionization mode":"+","Mass":"644.2307","Retention Time":"6.969125","Score":"45.7","KEGG ID":"","MS1 Composite Spectrum":"(667.2223, 2085.87)(645.238, 22040.68)(646.2408, 9540.2)(647.2473, 6168.77)(1289.4664, 1274.72)(1290.4742, 1251.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H36 O11","Frequency":"8","HMP ID":"","LMP ID":"LMPK12050012"},{"Metabolite":"4-PIOL -0.87012494","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=57.24, db=57.24, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ]","CAS Number":"132033-91-1","ChEBI ID":"","Compound Name":"4-PIOL -0.87012494","Ionization mode":"-","Mass":"214.0926","Retention Time":"0.87012494","Score":"57.24","KEGG ID":"C13710","MS1 Composite Spectrum":"(213.0854, 73610.6)(214.0886, 5442.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4-Pyridoxic acid +3.0055","Annotations":"4-Pyridoxic acid [ C8 H9 N O4, overall=80.50, db=80.50, CAS ID=82-82-6, KEGG ID=C00847, METLIN ID=239, HMP ID=HMDB00017 ]","CAS Number":"82-82-6","ChEBI ID":"","Compound Name":"4-Pyridoxic acid +3.0055","Ionization mode":"+","Mass":"183.0537","Retention Time":"3.0055","Score":"80.5","KEGG ID":"C00847","MS1 Composite Spectrum":"(184.061, 34337.91)(185.0657, 3575.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O4","Frequency":"8","HMP ID":"HMDB00017","LMP ID":""},{"Metabolite":"523.6074@0.89425004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"523.6074@0.89425004","Ionization mode":"-","Mass":"523.6074","Retention Time":"0.89425004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1092.2145, 2489.72)(1093.2167, 2260.27)(1094.2106, 2894.28)(522.6, 11264.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"556.3405@6.60875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"556.3405@6.60875","Ionization mode":"+","Mass":"556.3405","Retention Time":"6.60875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(557.3477, 195647.31)(558.3498, 11297.29)(559.3502, 2737.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"570.6813@6.5632505","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"570.6813@6.5632505","Ionization mode":"+","Mass":"570.6813","Retention Time":"6.5632505","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(571.6884, 102697.2)(572.6919, 16691.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"585.6912@6.6862497","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"585.6912@6.6862497","Ionization mode":"+","Mass":"585.6912","Retention Time":"6.6862497","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(586.6987, 123806.77)(587.7014, 8441.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate +3.6609998","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=35.62, db=35.62, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate +3.6609998","Ionization mode":"+","Mass":"370.1838","Retention Time":"3.6609998","Score":"35.62","KEGG ID":"","MS1 Composite Spectrum":"(393.1739, 6317.13)(394.1781, 1842.68)(371.1925, 10572.85)(372.1963, 3372.27)(388.2182, 2725.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"8","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5'-Deoxy-5'-fluoroadenosine","Annotations":"5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=65.59, db=65.59, KEGG ID=C19766, METLIN ID=73343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5'-Deoxy-5'-fluoroadenosine","Ionization mode":"+","Mass":"269.0931","Retention Time":"1.3929999","Score":"65.59","KEGG ID":"C19766","MS1 Composite Spectrum":"(270.1, 29408.68)(271.0964, 5777.56)(287.1287, 6880.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 F N5 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methoxytryptophan","Annotations":"5-Methoxytryptophan [ C12 H14 N2 O3, overall=49.77, db=49.77, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ]","CAS Number":"2504-22-5","ChEBI ID":"","Compound Name":"5-Methoxytryptophan","Ionization mode":"+","Mass":"251.1271","Retention Time":"0.93574995","Score":"49.77","KEGG ID":"","MS1 Composite Spectrum":"(252.1348, 49156.46)(253.1279, 11447.7)(254.126, 3666.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O3","Frequency":"8","HMP ID":"HMDB02339","LMP ID":""},{"Metabolite":"614.7074@6.674875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"614.7074@6.674875","Ionization mode":"+","Mass":"614.7074","Retention Time":"6.674875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(615.7151, 51858.68)(616.718, 9789.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"633.5337@0.8927501","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"633.5337@0.8927501","Ionization mode":"-","Mass":"633.5337","Retention Time":"0.8927501","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1326.0726, 1035.02)(632.5264, 10944.59)(633.5342, 2055.64)(634.5231, 17104.48)(635.523, 4383.05)(636.5201, 16976.99)(637.5194, 3532.96)(638.5167, 10428.7)(639.5201, 1339.14)(640.517, 5338.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"6-O-Methylguanine","Annotations":"6-O-Methylguanine [ C6 H7 N5 O, overall=82.37, db=82.37, CAS ID=20535-83-5, METLIN ID=64619 ]","CAS Number":"20535-83-5","ChEBI ID":"","Compound Name":"6-O-Methylguanine","Ionization mode":"+","Mass":"165.0657","Retention Time":"1.7393749","Score":"82.37","KEGG ID":"","MS1 Composite Spectrum":"(166.0729, 87258.38)(167.0763, 7916.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N5 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"6-O-Methylguanine +1.8257501","Annotations":"6-O-Methylguanine [ C6 H7 N5 O, overall=97.00, db=97.00, CAS ID=20535-83-5, METLIN ID=64619 ]","CAS Number":"20535-83-5","ChEBI ID":"","Compound Name":"6-O-Methylguanine +1.8257501","Ionization mode":"+","Mass":"165.0656","Retention Time":"1.8257501","Score":"97","KEGG ID":"","MS1 Composite Spectrum":"(166.0729, 110161.91)(167.0756, 8316.81)(168.0747, 1238.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N5 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"708.7645@6.528375","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"708.7645@6.528375","Ionization mode":"+","Mass":"708.7645","Retention Time":"6.528375","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(709.7717, 59203.52)(710.7743, 17766.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.621625","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=96.55, db=96.55, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.621625","Ionization mode":"-","Mass":"346.2338","Retention Time":"7.621625","Score":"96.55","KEGG ID":"","MS1 Composite Spectrum":"(345.2272, 67468.2)(346.2306, 13033.19)(347.2335, 2007.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"8","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"A 80987","Annotations":"A 80987 [ C37 H43 N5 O6, overall=52.76, db=52.76, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ]","CAS Number":"144141-97-9","ChEBI ID":"","Compound Name":"A 80987","Ionization mode":"+","Mass":"653.3248","Retention Time":"12.98475","Score":"52.76","KEGG ID":"C15661","MS1 Composite Spectrum":"(654.3309, 3682.94)(655.335, 2116.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H43 N5 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenic acids","Annotations":"Acetylenic acids [ C16 H20 O2, overall=68.30, db=68.30, Lipid ID=LMFA01030703, METLIN ID=74304 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids","Ionization mode":"+","Mass":"244.1432","Retention Time":"1.6238749","Score":"68.3","KEGG ID":"","MS1 Composite Spectrum":"(227.1389, 2861.57)(267.1332, 4454.42)(245.1504, 237994.7)(246.1537, 33593.69)(247.158, 5708.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O2","Frequency":"8","HMP ID":"","LMP ID":"LMFA01030703"},{"Metabolite":"Ala Pro","Annotations":"Ala Pro [ C8 H14 N2 O3, overall=51.80, db=51.80, METLIN ID=23860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Pro","Ionization mode":"+","Mass":"186.1011","Retention Time":"1.182125","Score":"51.8","KEGG ID":"","MS1 Composite Spectrum":"(169.097, 3003.85)(187.1083, 25093.25)(188.1073, 6730.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"all-trans-hexaprenyl diphosphate +5.54475","Annotations":"all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=97.23, db=97.23, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-hexaprenyl diphosphate +5.54475","Ionization mode":"+","Mass":"603.3469","Retention Time":"5.54475","Score":"97.23","KEGG ID":"C01230","MS1 Composite Spectrum":"(604.3534, 33815.46)(605.3562, 10333.06)(606.3587, 2605.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"8","HMP ID":"","LMP ID":"LMPR03030005"},{"Metabolite":"alpha-Methylstyrene +10.137751","Annotations":"alpha-Methylstyrene [ C9 H10, overall=87.35, db=87.35, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ]","CAS Number":"98-83-9","ChEBI ID":"","Compound Name":"alpha-Methylstyrene +10.137751","Ionization mode":"+","Mass":"118.0783","Retention Time":"10.137751","Score":"87.35","KEGG ID":"C14395","MS1 Composite Spectrum":"(119.0856, 35655.15)(120.0885, 3596.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Anandamide (20:2, n-6)","Annotations":"Anandamide (20:2, n-6) [ C22 H41 N O2, overall=47.36, db=47.36, Lipid ID=LMFA08040002, METLIN ID=36738 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anandamide (20:2, n-6)","Ionization mode":"+","Mass":"351.313","Retention Time":"12.665","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(374.3036, 2913.87)(352.3213, 3698.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H41 N O2","Frequency":"8","HMP ID":"","LMP ID":"LMFA08040002"},{"Metabolite":"Anthranilic acid +1.598875","Annotations":"Anthranilic acid [ C7 H7 N O2, overall=86.59, db=86.59, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ]","CAS Number":"118-92-3","ChEBI ID":"","Compound Name":"Anthranilic acid +1.598875","Ionization mode":"+","Mass":"154.0745","Retention Time":"1.598875","Score":"86.59","KEGG ID":"C00108","MS1 Composite Spectrum":"(155.0818, 55677.47)(156.0848, 5456.36)(309.154, 4525.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a monosaccharide +6.3924994","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=86.01, db=86.01, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide +6.3924994","Ionization mode":"+","Mass":"759.4552","Retention Time":"6.3924994","Score":"86.01","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.4621, 36515.63)(761.4654, 13404.57)(762.4661, 1748.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Benzaldehyde","Annotations":"Benzaldehyde [ C7 H6 O, overall=87.05, db=87.05, CAS ID=100-52-7, KEGG ID=C00261, METLIN ID=58358, HMP ID=HMDB06115 ]","CAS Number":"100-52-7","ChEBI ID":"","Compound Name":"Benzaldehyde","Ionization mode":"+","Mass":"106.0418","Retention Time":"1.6320001","Score":"87.05","KEGG ID":"C00261","MS1 Composite Spectrum":"(107.0491, 11672.12)(124.0758, 83340.88)(125.0795, 7166.43)(230.1152, 15086.97)(213.0899, 2594.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O","Frequency":"8","HMP ID":"HMDB06115","LMP ID":""},{"Metabolite":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate","Annotations":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=72.50, db=72.50, KEGG ID=C04561, METLIN ID=66209 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate","Ionization mode":"-","Mass":"208.1098","Retention Time":"8.670624","Score":"72.5","KEGG ID":"C04561","MS1 Composite Spectrum":"(207.1025, 3792.17)(208.1056, 830.43)(253.1045, 1072.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +5.220625","Annotations":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=79.19, db=79.19, KEGG ID=C04561, METLIN ID=66209 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +5.220625","Ionization mode":"+","Mass":"208.1105","Retention Time":"5.220625","Score":"79.19","KEGG ID":"C04561","MS1 Composite Spectrum":"(191.1072, 23561.76)(192.1107, 4123.02)(209.1177, 26885.09)(210.1218, 4798.17)(226.1459, 1589.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Bethanechol","Annotations":"Bethanechol [ C7 H17 N2 O2, overall=85.91, db=85.91, CAS ID=674-38-4, KEGG ID=C06850, METLIN ID=1323 ]","CAS Number":"674-38-4","ChEBI ID":"","Compound Name":"Bethanechol","Ionization mode":"+","Mass":"160.1218","Retention Time":"0.8736249","Score":"85.91","KEGG ID":"C06850","MS1 Composite Spectrum":"(183.1109, 16882.39)(161.1289, 47138.76)(162.1324, 3808.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Bethanechol +1.19025","Annotations":"Bethanechol [ C7 H17 N2 O2, overall=85.60, db=85.60, CAS ID=674-38-4, KEGG ID=C06850, METLIN ID=1323 ]","CAS Number":"674-38-4","ChEBI ID":"","Compound Name":"Bethanechol +1.19025","Ionization mode":"+","Mass":"143.0951","Retention Time":"1.19025","Score":"85.6","KEGG ID":"C06850","MS1 Composite Spectrum":"(126.0916, 2542.78)(144.1023, 279102.3)(145.1058, 23325.04)(161.1291, 678417.9)(162.1319, 56905.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"b-Glucose","Annotations":"b-Glucose [ C6 H12 O6, overall=98.56, db=98.56, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ]","CAS Number":"492-61-5","ChEBI ID":"","Compound Name":"b-Glucose","Ionization mode":"+","Mass":"180.064","Retention Time":"0.94299996","Score":"98.56","KEGG ID":"C00221","MS1 Composite Spectrum":"(203.0529, 160092.84)(204.0567, 10952.37)(205.0626, 2487.21)(383.1157, 17989.34)(384.1208, 3034.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"8","HMP ID":"HMDB00516","LMP ID":""},{"Metabolite":"C10 H2 N3 O5 S2 -0.798375","Annotations":"[ C10 H2 N3 O5 S2, overall=44.20, db=0.00, mfg=88.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N3 O5 S2 -0.798375","Ionization mode":"-","Mass":"307.9442","Retention Time":"0.798375","Score":"44.2","KEGG ID":"","MS1 Composite Spectrum":"(306.9369, 21383.9)(307.9376, 3275.82)(308.9363, 1414.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N3 O5 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H6 Cl2 O S2","Annotations":"[ C11 H6 Cl2 O S2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H6 Cl2 O S2","Ionization mode":"+","Mass":"287.9234","Retention Time":"0.8815","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(310.913, 12960.1)(576.8526, 9648.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H6 Cl2 O S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H25 Cl3 N2 O9 S2","Annotations":"[ C12 H25 Cl3 N2 O9 S2, overall=44.43, db=0.00, mfg=88.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H25 Cl3 N2 O9 S2","Ionization mode":"-","Mass":"510.0065","Retention Time":"5.028875","Score":"44.43","KEGG ID":"","MS1 Composite Spectrum":"(508.9988, 6667.44)(510.0053, 1359.59)(510.9967, 7497.38)(512.0015, 1077.76)(512.9949, 2663.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 Cl3 N2 O9 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H3 Cl N2 O10 S2","Annotations":"[ C12 H3 Cl N2 O10 S2, overall=39.42, db=0.00, mfg=78.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H3 Cl N2 O10 S2","Ionization mode":"+","Mass":"433.8928","Retention Time":"0.88125","Score":"39.42","KEGG ID":"","MS1 Composite Spectrum":"(434.9007, 44253.0)(435.9046, 2846.36)(436.8974, 16151.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H3 Cl N2 O10 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H16 N6","Annotations":"[ C13 H16 N6, overall=41.23, db=0.00, mfg=82.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H16 N6","Ionization mode":"+","Mass":"256.1427","Retention Time":"3.3141246","Score":"41.23","KEGG ID":"","MS1 Composite Spectrum":"(239.1419, 2465.72)(279.1353, 3436.29)(257.151, 14504.93)(258.1527, 2946.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H25 N O3 +13.266501","Annotations":"[ C13 H25 N O3, overall=42.12, db=0.00, mfg=84.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H25 N O3 +13.266501","Ionization mode":"+","Mass":"243.1842","Retention Time":"13.266501","Score":"42.12","KEGG ID":"","MS1 Composite Spectrum":"(226.1807, 16982.4)(227.1821, 3514.04)(266.1725, 2725.51)(244.1913, 11248.79)(245.1937, 1834.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H25 N2 O2 S","Annotations":"[ C13 H25 N2 O2 S, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H25 N2 O2 S","Ionization mode":"+","Mass":"273.1626","Retention Time":"5.463625","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(274.171, 4081.87)(291.1969, 6973.76)(547.333, 4097.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N2 O2 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H17 N2 O2","Annotations":"[ C14 H17 N2 O2, overall=29.13, db=0.00, mfg=58.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H17 N2 O2","Ionization mode":"+","Mass":"245.129","Retention Time":"1.38125","Score":"29.13","KEGG ID":"","MS1 Composite Spectrum":"(228.1258, 13996.91)(268.1115, 5236.39)(246.1363, 23451.15)(247.137, 6985.0)(263.1594, 4440.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H21 N5 O2","Annotations":"[ C14 H21 N5 O2, overall=37.18, db=0.00, mfg=74.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H21 N5 O2","Ionization mode":"+","Mass":"291.1698","Retention Time":"8.78025","Score":"37.18","KEGG ID":"","MS1 Composite Spectrum":"(292.1771, 7517.92)(293.1749, 1024.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N5 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H23 N O6","Annotations":"[ C15 H23 N O6, overall=42.09, db=0.00, mfg=84.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H23 N O6","Ionization mode":"+","Mass":"313.153","Retention Time":"6.37875","Score":"42.09","KEGG ID":"","MS1 Composite Spectrum":"(336.1418, 3083.58)(314.16, 27227.97)(315.1642, 4758.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H38 N10 O8","Annotations":"[ C15 H38 N10 O8, overall=46.91, db=0.00, mfg=93.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H38 N10 O8","Ionization mode":"+","Mass":"486.2871","Retention Time":"6.0565004","Score":"46.91","KEGG ID":"","MS1 Composite Spectrum":"(487.298, 14361.06)(488.3033, 3617.19)(504.3209, 210367.31)(505.3232, 34279.03)(506.3251, 2102.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H38 N10 O8","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H14 N O21","Annotations":"[ C16 H14 N O21, overall=39.04, db=0.00, mfg=78.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H14 N O21","Ionization mode":"+","Mass":"556.0058","Retention Time":"6.5221252","Score":"39.04","KEGG ID":"","MS1 Composite Spectrum":"(557.0131, 115952.47)(558.0161, 18682.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N O21","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H20 N4 O2","Annotations":"[ C16 H20 N4 O2, overall=41.95, db=0.00, mfg=83.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H20 N4 O2","Ionization mode":"+","Mass":"300.1582","Retention Time":"10.013625","Score":"41.95","KEGG ID":"","MS1 Composite Spectrum":"(301.1659, 3860.22)(318.192, 12560.31)(319.196, 2601.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N4 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H33 Cl N3 O12 -3.4512498","Annotations":"[ C16 H33 Cl N3 O12, overall=48.99, db=0.00, mfg=97.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H33 Cl N3 O12 -3.4512498","Ionization mode":"-","Mass":"494.1752","Retention Time":"3.4512498","Score":"48.99","KEGG ID":"","MS1 Composite Spectrum":"(493.1679, 44660.41)(494.1711, 8686.97)(495.1664, 14396.83)(496.1692, 2860.1)(497.1747, 614.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 Cl N3 O12","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H42 N15 O7","Annotations":"[ C16 H42 N15 O7, overall=29.52, db=0.00, mfg=59.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H42 N15 O7","Ionization mode":"+","Mass":"556.3403","Retention Time":"6.5245","Score":"29.52","KEGG ID":"","MS1 Composite Spectrum":"(557.3475, 96701.57)(558.3497, 6294.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H42 N15 O7","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H11 N6 O17 +6.64825","Annotations":"[ C17 H11 N6 O17, overall=27.79, db=0.00, mfg=55.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H11 N6 O17 +6.64825","Ionization mode":"+","Mass":"571.0159","Retention Time":"6.64825","Score":"27.79","KEGG ID":"","MS1 Composite Spectrum":"(572.0233, 153387.6)(573.0258, 10614.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H11 N6 O17","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H20 Cl N O","Annotations":"[ C17 H20 Cl N O, overall=23.02, db=0.00, mfg=46.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H20 Cl N O","Ionization mode":"+","Mass":"289.1278","Retention Time":"1.327625","Score":"23.02","KEGG ID":"","MS1 Composite Spectrum":"(272.1207, 8437.04)(290.1381, 5189.18)(291.1519, 2572.56)(292.1445, 6274.61)(293.1507, 1435.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 Cl N O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H21 N5 O2","Annotations":"[ C18 H21 N5 O2, overall=41.71, db=0.00, mfg=83.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H21 N5 O2","Ionization mode":"+","Mass":"339.1695","Retention Time":"6.6405","Score":"41.71","KEGG ID":"","MS1 Composite Spectrum":"(362.158, 10706.07)(363.1624, 2287.77)(340.1764, 24162.97)(341.1795, 5859.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N5 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H2 N O22 S","Annotations":"[ C19 H2 N O22 S, overall=37.38, db=0.00, mfg=74.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H2 N O22 S","Ionization mode":"+","Mass":"627.8782","Retention Time":"6.083374","Score":"37.38","KEGG ID":"","MS1 Composite Spectrum":"(628.8853, 210168.56)(629.8873, 26663.87)(630.8835, 1959.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H2 N O22 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H6 Cl2 N O14 S3","Annotations":"[ C19 H6 Cl2 N O14 S3, overall=43.87, db=0.00, mfg=87.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H6 Cl2 N O14 S3","Ionization mode":"-","Mass":"637.8326","Retention Time":"0.8712499","Score":"43.87","KEGG ID":"","MS1 Composite Spectrum":"(636.8261, 20054.41)(637.8276, 3138.37)(638.8241, 13697.2)(639.8236, 2146.02)(640.8177, 5380.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H6 Cl2 N O14 S3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H29 N13 O3","Annotations":"[ C20 H29 N13 O3, overall=41.13, db=0.00, mfg=82.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H29 N13 O3","Ionization mode":"+","Mass":"499.2518","Retention Time":"10.611375","Score":"41.13","KEGG ID":"","MS1 Composite Spectrum":"(500.2591, 12189.78)(501.2624, 3236.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N13 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H2 O18 S2","Annotations":"[ C21 H2 O18 S2, overall=29.68, db=0.00, mfg=59.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H2 O18 S2","Ionization mode":"+","Mass":"605.8649","Retention Time":"6.0230002","Score":"29.68","KEGG ID":"","MS1 Composite 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1879.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H2 O24","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H4 N3 O24","Annotations":"[ C22 H4 N3 O24, overall=38.53, db=0.00, mfg=77.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H4 N3 O24","Ionization mode":"+","Mass":"693.9173","Retention Time":"6.2469997","Score":"38.53","KEGG ID":"","MS1 Composite Spectrum":"(694.9245, 130841.06)(695.9275, 18839.54)(696.9228, 1424.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H4 N3 O24","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H45 N8 O2","Annotations":"[ C22 H45 N8 O2, overall=38.13, db=0.00, mfg=76.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H45 N8 O2","Ionization mode":"+","Mass":"453.3658","Retention Time":"12.211999","Score":"38.13","KEGG ID":"","MS1 Composite Spectrum":"(454.3747, 5782.24)(455.3751, 1791.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H45 N8 O2","Frequency":"8","HMP ID":"","LMP 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db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 O","Ionization mode":"+","Mass":"82.0418","Retention Time":"1.2292501","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(83.0492, 16497.72)(100.0758, 217722.05)(182.1177, 1286.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H8 N5 O","Annotations":"[ C5 H8 N5 O, overall=22.58, db=0.00, mfg=45.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H8 N5 O","Ionization mode":"+","Mass":"154.0724","Retention Time":"0.87624997","Score":"22.58","KEGG ID":"","MS1 Composite Spectrum":"(177.0612, 20101.58)(155.0795, 7552.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N5 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C52 H102 N5","Annotations":"[ C52 H102 N5, overall=26.77, db=0.00, mfg=53.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C52 H102 N5","Ionization mode":"+","Mass":"796.8166","Retention Time":"6.704875","Score":"26.77","KEGG ID":"","MS1 Composite Spectrum":"(797.8239, 12410.53)(798.8272, 5211.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H102 N5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C52 H96 O S3","Annotations":"[ C52 H96 O S3, overall=39.29, db=0.00, mfg=78.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C52 H96 O S3","Ionization mode":"-","Mass":"832.662","Retention Time":"13.721251","Score":"39.29","KEGG ID":"","MS1 Composite Spectrum":"(831.6512, 1044.75)(832.6556, 793.79)(877.6612, 3519.7)(878.6635, 2346.22)(879.6633, 1916.61)(880.6596, 311.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H96 O S3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H12 O3 S","Annotations":"[ C6 H12 O3 S, overall=39.04, db=0.00, mfg=78.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H12 O3 S","Ionization mode":"+","Mass":"164.0512","Retention Time":"3.36825","Score":"39.04","KEGG ID":"","MS1 Composite Spectrum":"(147.0478, 18355.56)(187.0405, 5712.99)(165.0584, 66750.51)(166.0686, 5330.86)(167.06, 4175.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O3 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H3 Cl3 O9 S","Annotations":"[ C6 H3 Cl3 O9 S, overall=44.35, db=0.00, mfg=88.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H3 Cl3 O9 S","Ionization mode":"-","Mass":"355.8551","Retention Time":"0.8797501","Score":"44.35","KEGG ID":"","MS1 Composite Spectrum":"(710.7085, 2360.39)(770.7184, 3423.85)(354.8481, 29246.03)(355.849, 1494.41)(356.8451, 27008.36)(357.8484, 1171.78)(358.8425, 10597.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H3 Cl3 O9 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C6 N S","Annotations":"[ C6 N S, overall=36.30, db=0.00, mfg=72.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 N S","Ionization mode":"+","Mass":"117.9729","Retention Time":"0.836875","Score":"36.3","KEGG ID":"","MS1 Composite Spectrum":"(140.962, 45722.25)(141.9593, 10729.01)(142.9615, 1448.98)(253.983, 28130.93)(254.9843, 6748.18)(255.9792, 5540.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 N S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H16 N2 +0.82062495","Annotations":"[ C7 H16 N2, overall=43.17, db=0.00, mfg=86.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H16 N2 +0.82062495","Ionization mode":"+","Mass":"128.1317","Retention Time":"0.82062495","Score":"43.17","KEGG ID":"","MS1 Composite Spectrum":"(129.1386, 13960.82)(146.1656, 255635.56)(147.1687, 21254.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 O S5","Annotations":"[ C8 H4 O S5, overall=37.88, db=0.00, mfg=75.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 O S5","Ionization mode":"-","Mass":"275.8878","Retention Time":"0.90949994","Score":"37.88","KEGG ID":"","MS1 Composite Spectrum":"(550.7683, 3813.36)(551.7668, 1501.86)(552.7672, 1811.9)(274.8804, 14221.56)(275.8796, 2718.97)(276.8778, 2714.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 O S5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C9 Cl2 O8 S5","Annotations":"[ C9 Cl2 O8 S5, overall=23.78, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 Cl2 O8 S5","Ionization mode":"+","Mass":"465.759","Retention Time":"0.89237493","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(448.7565, 15472.78)(466.7645, 7565.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 Cl2 O8 S5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H Cl N O3 S2","Annotations":"[ C9 H Cl N O3 S2, overall=40.20, db=0.00, mfg=80.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H Cl N O3 S2","Ionization mode":"-","Mass":"269.9082","Retention Time":"0.910125","Score":"40.2","KEGG ID":"","MS1 Composite Spectrum":"(268.9007, 11015.7)(269.9004, 1751.98)(270.8982, 4119.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H Cl N O3 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H13 N O4","Annotations":"[ C9 H13 N O4, overall=36.62, db=0.00, mfg=73.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H13 N O4","Ionization mode":"-","Mass":"199.0841","Retention Time":"3.3905","Score":"36.62","KEGG ID":"","MS1 Composite Spectrum":"(198.0768, 7251.04)(199.0784, 1163.36)(258.0978, 1708.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N O3","Annotations":"[ C9 H21 N O3, overall=41.79, db=0.00, mfg=83.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N O3","Ionization mode":"+","Mass":"191.1528","Retention Time":"1.60625","Score":"41.79","KEGG ID":"","MS1 Composite Spectrum":"(214.1442, 2870.55)(192.1603, 22531.92)(193.1631, 2142.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Callytriol C","Annotations":"Callytriol C [ C23 H24 O3, overall=80.12, db=80.12, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ]","CAS Number":"185548-40-7","ChEBI ID":"","Compound Name":"Callytriol C","Ionization mode":"+","Mass":"370.1556","Retention Time":"10.934375","Score":"80.12","KEGG ID":"C17005","MS1 Composite Spectrum":"(371.163, 5962.35)(372.166, 1469.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Callytriol C -11.043875","Annotations":"Callytriol C [ C23 H24 O3, overall=81.81, db=81.81, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ]","CAS Number":"185548-40-7","ChEBI ID":"","Compound Name":"Callytriol C -11.043875","Ionization mode":"-","Mass":"394.1775","Retention Time":"11.043875","Score":"81.81","KEGG ID":"C17005","MS1 Composite Spectrum":"(393.1702, 4248.19)(394.1736, 1025.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10401","Annotations":"CAY10401 [ C24 H34 N2 O2, overall=53.65, db=53.65, CAS ID=288862-89-5, METLIN ID=63081 ]","CAS Number":"288862-89-5","ChEBI ID":"","Compound Name":"CAY10401","Ionization mode":"-","Mass":"428.2676","Retention Time":"9.708125","Score":"53.65","KEGG ID":"","MS1 Composite Spectrum":"(427.2603, 23897.27)(428.2636, 6565.4)(429.2588, 8059.06)(430.2606, 2290.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594 -7.84875","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=92.26, db=92.26, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594 -7.84875","Ionization mode":"-","Mass":"428.2219","Retention Time":"7.84875","Score":"92.26","KEGG ID":"","MS1 Composite Spectrum":"(427.2144, 12122.34)(428.2174, 3327.51)(429.2187, 1107.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -7.5486245","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=95.83, db=95.83, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -7.5486245","Ionization mode":"-","Mass":"472.2478","Retention Time":"7.5486245","Score":"95.83","KEGG ID":"","MS1 Composite Spectrum":"(471.2409, 146577.69)(472.2441, 41206.04)(473.2434, 12652.83)(474.2435, 2458.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"8","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"cis-Zeatin","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=94.35, db=94.35, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin","Ionization mode":"+","Mass":"219.1128","Retention Time":"1.7256249","Score":"94.35","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.12, 43172.33)(221.1227, 6144.39)(222.1142, 905.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +2.58825","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=97.97, db=97.97, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +2.58825","Ionization mode":"+","Mass":"219.1125","Retention Time":"2.58825","Score":"97.97","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.1194, 91956.25)(221.1226, 11397.92)(222.1152, 1161.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Crotanecine +1.398","Annotations":"Crotanecine [ C8 H13 N O3, overall=58.02, db=58.02, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ]","CAS Number":"5096-50-4","ChEBI ID":"","Compound Name":"Crotanecine +1.398","Ionization mode":"+","Mass":"171.091","Retention Time":"1.398","Score":"58.02","KEGG ID":"C10284","MS1 Composite Spectrum":"(365.1714, 1822.4)(172.099, 15378.39)(173.0954, 807.04)(189.1255, 13936.18)(343.1847, 3628.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"cyclandelate","Annotations":"cyclandelate [ C17 H24 O3, overall=79.39, db=79.39, CAS ID=456-59-7, METLIN ID=3970 ]","CAS Number":"456-59-7","ChEBI ID":"","Compound Name":"cyclandelate","Ionization mode":"-","Mass":"276.1721","Retention Time":"9.452499","Score":"79.39","KEGG ID":"","MS1 Composite Spectrum":"(275.1648, 3835.87)(276.1682, 916.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Cymarin","Annotations":"Cymarin [ C30 H44 O9, overall=86.65, db=86.65, CAS ID=508-77-0, KEGG ID=C08859, METLIN ID=43835 ]","CAS Number":"508-77-0","ChEBI ID":"","Compound Name":"Cymarin","Ionization mode":"-","Mass":"608.3195","Retention Time":"7.3662496","Score":"86.65","KEGG ID":"C08859","MS1 Composite Spectrum":"(607.3124, 3956.02)(608.3156, 1605.0)(609.3208, 687.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O9","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester +5.4361253","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=92.19, db=92.19, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester +5.4361253","Ionization mode":"+","Mass":"210.1261","Retention Time":"5.4361253","Score":"92.19","KEGG ID":"","MS1 Composite Spectrum":"(193.1246, 1768.48)(211.1334, 55673.51)(212.1352, 9298.25)(213.1427, 893.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Cypendazole","Annotations":"Cypendazole [ C16 H19 N5 O3, overall=80.34, db=80.34, CAS ID=28559-00-4, KEGG ID=C18917, METLIN ID=72678 ]","CAS Number":"28559-00-4","ChEBI ID":"","Compound Name":"Cypendazole","Ionization mode":"+","Mass":"329.1476","Retention Time":"3.0426247","Score":"80.34","KEGG ID":"C18917","MS1 Composite Spectrum":"(330.1549, 17179.05)(331.1577, 3727.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N5 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Cyromazine","Annotations":"Cyromazine [ C6 H10 N6, overall=45.57, db=45.57, CAS ID=66215-27-8, KEGG ID=C14147, METLIN ID=69834 ]","CAS Number":"66215-27-8","ChEBI ID":"","Compound Name":"Cyromazine","Ionization mode":"+","Mass":"188.0803","Retention Time":"1.336125","Score":"45.57","KEGG ID":"C14147","MS1 Composite Spectrum":"(211.0701, 4295.11)(399.1549, 1591.99)(189.0853, 17816.24)(377.1753, 1600.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside","Annotations":"Decoside [ C30 H42 O9, overall=59.81, db=59.81, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside","Ionization mode":"-","Mass":"606.3037","Retention Time":"7.2454996","Score":"59.81","KEGG ID":"C08860","MS1 Composite Spectrum":"(605.2967, 3214.42)(606.2992, 1634.69)(607.3114, 1166.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxyguanidinoproclavaminic acid","Annotations":"Deoxyguanidinoproclavaminic acid [ C9 H16 N4 O3, overall=95.30, db=95.30, CAS ID=, KEGG ID=C06656, METLIN ID=64561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxyguanidinoproclavaminic acid","Ionization mode":"+","Mass":"228.1228","Retention Time":"1.136625","Score":"95.3","KEGG ID":"C06656","MS1 Composite Spectrum":"(251.1133, 1631.24)(229.1301, 49534.88)(230.1332, 5993.25)(231.133, 1906.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Desflurane","Annotations":"Desflurane [ C3 H2 F6 O, overall=88.55, db=88.55, CAS ID=57041-67-5, KEGG ID=C07519, METLIN ID=66668 ]","CAS Number":"57041-67-5","ChEBI ID":"","Compound Name":"Desflurane","Ionization mode":"+","Mass":"185.028","Retention Time":"0.818125","Score":"88.55","KEGG ID":"C07519","MS1 Composite Spectrum":"(186.0353, 62139.44)(187.0384, 5673.75)(188.0403, 1132.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 F6 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=89.04, db=89.04, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride","Ionization mode":"+","Mass":"324.1061","Retention Time":"1.0825001","Score":"89.04","KEGG ID":"C04420","MS1 Composite Spectrum":"(347.0951, 70912.27)(348.0987, 10191.79)(349.1073, 4333.49)(671.2008, 2744.38)(325.1159, 2224.52)(342.1401, 11427.28)(343.1353, 2130.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride +1.1516249","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=91.92, db=91.92, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride +1.1516249","Ionization mode":"+","Mass":"324.106","Retention Time":"1.1516249","Score":"91.92","KEGG ID":"C04420","MS1 Composite Spectrum":"(347.0953, 74554.78)(348.099, 10865.33)(349.107, 3739.43)(671.2008, 1565.06)(342.1398, 13923.11)(343.1389, 1805.25)(344.1483, 1857.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Diacetyl","Annotations":"Diacetyl [ C4 H6 O2, overall=87.59, db=87.59, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ]","CAS Number":"431-03-8","ChEBI ID":"","Compound Name":"Diacetyl","Ionization mode":"+","Mass":"86.0368","Retention Time":"0.99075","Score":"87.59","KEGG ID":"C00741","MS1 Composite Spectrum":"(87.044, 20605.74)(104.0707, 161364.98)(105.074, 8939.85)(190.1097, 9732.61)(191.1059, 2775.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O2","Frequency":"8","HMP ID":"HMDB03407","LMP ID":""},{"Metabolite":"Dibutyl succinate -8.121","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=86.36, db=86.36, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate -8.121","Ionization mode":"-","Mass":"230.1514","Retention Time":"8.121","Score":"86.36","KEGG ID":"C19143","MS1 Composite Spectrum":"(229.1443, 20515.96)(230.1476, 2454.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +6.4227505","Annotations":"Diethylene glycol [ C4 H10 O3, overall=47.50, db=47.50, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +6.4227505","Ionization mode":"+","Mass":"106.0634","Retention Time":"6.4227505","Score":"47.5","KEGG ID":"C14689","MS1 Composite Spectrum":"(89.0598, 5412.74)(107.0704, 11971.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethoxane","Annotations":"Dimethoxane [ C8 H14 O4, overall=45.26, db=45.26, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ]","CAS Number":"828-00-2","ChEBI ID":"","Compound Name":"Dimethoxane","Ionization mode":"+","Mass":"174.0903","Retention Time":"5.4625","Score":"45.26","KEGG ID":"C19402","MS1 Composite Spectrum":"(157.0872, 2536.45)(197.0791, 8243.07)(175.0972, 4402.12)(192.1253, 4928.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +8.8846245","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=34.38, db=34.38, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +8.8846245","Ionization mode":"+","Mass":"588.2948","Retention Time":"8.8846245","Score":"34.38","KEGG ID":"C19704","MS1 Composite Spectrum":"(611.284, 2323.53)(589.302, 6023.68)(590.3058, 2678.26)(591.3173, 7009.82)(592.3219, 1924.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"DL-8-hydroxy stearic acid","Annotations":"DL-8-hydroxy stearic acid [ C18 H36 O3, overall=45.40, db=45.40, Lipid ID=LMFA01050060, METLIN ID=35438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DL-8-hydroxy stearic acid","Ionization mode":"-","Mass":"300.2653","Retention Time":"13.411626","Score":"45.4","KEGG ID":"","MS1 Composite Spectrum":"(659.5456, 1463.15)(660.5493, 821.69)(299.2579, 1380.72)(281.2478, 3041.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"8","HMP ID":"","LMP ID":"LMFA01050060"},{"Metabolite":"dolichyl D-xylosyl phosphates","Annotations":"dolichyl D-xylosyl phosphates [ C30 H53 O8 P, overall=52.07, db=52.07, Lipid ID=LMPR03080011, KEGG ID=C01191, METLIN ID=53859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dolichyl D-xylosyl phosphates","Ionization mode":"+","Mass":"572.3519","Retention Time":"12.336375","Score":"52.07","KEGG ID":"C01191","MS1 Composite Spectrum":"(573.3598, 9622.1)(574.3622, 2911.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H53 O8 P","Frequency":"8","HMP ID":"","LMP ID":"LMPR03080011"},{"Metabolite":"D-Phe-Pro-Arg-CH2Cl +6.48","Annotations":"D-Phe-Pro-Arg-CH2Cl [ C21 H31 Cl N6 O3, overall=67.30, db=67.30, KEGG ID=C02828, METLIN ID=65847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phe-Pro-Arg-CH2Cl +6.48","Ionization mode":"+","Mass":"467.2415","Retention Time":"6.48","Score":"67.3","KEGG ID":"C02828","MS1 Composite Spectrum":"(468.2488, 28068.31)(469.2524, 8264.5)(470.2538, 1017.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 Cl N6 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Echitovenine +7.57075","Annotations":"Echitovenine [ C23 H28 N2 O4, overall=82.91, db=82.91, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Echitovenine +7.57075","Ionization mode":"+","Mass":"396.2052","Retention Time":"7.57075","Score":"82.91","KEGG ID":"C11784","MS1 Composite Spectrum":"(419.1948, 7674.87)(420.1989, 2189.34)(397.2123, 13256.57)(398.2157, 3527.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N2 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine","Annotations":"Enicoflavine [ C10 H13 N O4, overall=81.41, db=81.41, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine","Ionization mode":"+","Mass":"189.102","Retention Time":"1.39725","Score":"81.41","KEGG ID":"C09946","MS1 Composite Spectrum":"(172.1002, 9148.94)(212.0929, 167944.34)(213.0959, 19569.75)(190.1086, 27635.7)(191.1117, 3599.65)(192.1002, 1394.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine +1.4085001","Annotations":"Enicoflavine [ C10 H13 N O4, overall=70.87, db=70.87, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine +1.4085001","Ionization mode":"+","Mass":"211.0867","Retention Time":"1.4085001","Score":"70.87","KEGG ID":"C09946","MS1 Composite Spectrum":"(212.093, 43830.46)(213.0944, 7321.78)(229.12, 26440.89)(230.1183, 10034.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"ent-Corey PG-Lactone Diol +4.969375","Annotations":"ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=98.51, db=98.51, METLIN ID=64780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Corey PG-Lactone Diol +4.969375","Ionization mode":"+","Mass":"268.168","Retention Time":"4.969375","Score":"98.51","KEGG ID":"","MS1 Composite Spectrum":"(251.1626, 2447.76)(269.1753, 104394.8)(270.1786, 18149.82)(271.1803, 3121.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Ergoline-8-methanol, 10-methoxy-, (8b)- -6.6074996","Annotations":"Ergoline-8-methanol, 10-methoxy-, (8b)- [ C16 H20 N2 O2, overall=95.14, db=95.14, CAS ID=105115-78-4, METLIN ID=1516 ]","CAS Number":"105115-78-4","ChEBI ID":"","Compound Name":"Ergoline-8-methanol, 10-methoxy-, (8b)- -6.6074996","Ionization mode":"-","Mass":"318.1569","Retention Time":"6.6074996","Score":"95.14","KEGG ID":"","MS1 Composite Spectrum":"(317.1495, 31294.67)(318.1533, 6261.07)(319.1559, 1011.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Euxanthone","Annotations":"Euxanthone [ C13 H8 O4, overall=78.53, db=78.53, CAS ID=529-61-3, KEGG ID=C10061, METLIN ID=68103 ]","CAS Number":"529-61-3","ChEBI ID":"","Compound Name":"Euxanthone","Ionization mode":"+","Mass":"246.052","Retention Time":"0.95137495","Score":"78.53","KEGG ID":"C10061","MS1 Composite Spectrum":"(229.0487, 38951.57)(230.0526, 3781.08)(247.0603, 24777.65)(248.0644, 2155.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine +1.157125","Annotations":"Fagomine [ C6 H13 N O3, overall=85.73, db=85.73, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +1.157125","Ionization mode":"+","Mass":"147.0899","Retention Time":"1.157125","Score":"85.73","KEGG ID":"C10144","MS1 Composite Spectrum":"(148.0972, 31856.6)(149.1, 2815.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine +1.336625","Annotations":"Fagomine [ C6 H13 N O3, overall=72.65, db=72.65, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +1.336625","Ionization mode":"+","Mass":"147.0906","Retention Time":"1.336625","Score":"72.65","KEGG ID":"C10144","MS1 Composite Spectrum":"(130.0862, 835.99)(170.0819, 2391.77)(317.1738, 3076.77)(148.0971, 15140.0)(149.1007, 2215.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Fampridine +1.393625","Annotations":"Fampridine [ C5 H6 N2, overall=47.39, db=47.39, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ]","CAS Number":"504-24-5","ChEBI ID":"","Compound Name":"Fampridine +1.393625","Ionization mode":"+","Mass":"94.0522","Retention Time":"1.393625","Score":"47.39","KEGG ID":"C13728","MS1 Composite Spectrum":"(95.0602, 4872.22)(112.0869, 3713.33)(206.1365, 4082.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +1.25225","Annotations":"Gabaculine [ C7 H9 N O2, overall=83.29, db=83.29, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +1.25225","Ionization mode":"+","Mass":"139.0639","Retention Time":"1.25225","Score":"83.29","KEGG ID":"C12110","MS1 Composite Spectrum":"(140.0712, 45694.85)(141.0733, 4415.75)(157.0975, 10103.23)(158.0942, 2390.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin X2 -9.70325","Annotations":"Gentamicin X2 [ C19 H38 N4 O10, overall=66.58, db=66.58, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ]","CAS Number":"36889-17-5","ChEBI ID":"","Compound Name":"Gentamicin X2 -9.70325","Ionization mode":"-","Mass":"528.2655","Retention Time":"9.70325","Score":"66.58","KEGG ID":"C17702","MS1 Composite Spectrum":"(527.2582, 7239.22)(528.2622, 2301.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N4 O10","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Heptaminol","Annotations":"Heptaminol [ C8 H19 N O, overall=99.90, db=99.90, CAS ID=543-15-7, METLIN ID=44338 ]","CAS Number":"543-15-7","ChEBI ID":"","Compound Name":"Heptaminol","Ionization mode":"+","Mass":"145.147","Retention Time":"1.398125","Score":"99.9","KEGG ID":"","MS1 Composite Spectrum":"(146.154, 171539.69)(147.1573, 16112.65)(148.1594, 1564.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Heritonin","Annotations":"Heritonin [ C16 H18 O3, overall=34.30, db=34.30, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ]","CAS Number":"123914-48-7","ChEBI ID":"","Compound Name":"Heritonin","Ionization mode":"+","Mass":"258.1241","Retention Time":"1.391","Score":"34.3","KEGG ID":"C09936","MS1 Composite Spectrum":"(241.1234, 4571.31)(281.116, 4819.92)(259.1318, 16244.08)(260.1261, 4589.9)(276.1543, 8341.4)(277.1536, 1945.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine +4.1555","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=84.94, db=84.94, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +4.1555","Ionization mode":"+","Mass":"173.1057","Retention Time":"4.1555","Score":"84.94","KEGG ID":"","MS1 Composite Spectrum":"(156.1026, 4061.94)(196.0962, 5637.13)(369.2012, 1927.03)(174.1129, 46174.97)(175.1163, 5252.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"8","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Isoguanosine","Annotations":"Isoguanosine [ C10 H13 N5 O5, overall=96.52, db=96.52, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ]","CAS Number":"1818-71-9","ChEBI ID":"","Compound Name":"Isoguanosine","Ionization mode":"+","Mass":"283.0923","Retention Time":"2.988125","Score":"96.52","KEGG ID":"C08432","MS1 Composite Spectrum":"(306.0816, 10417.3)(307.0837, 1599.89)(284.0996, 78328.59)(285.1027, 8760.33)(286.105, 1586.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +11.986751","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=98.11, db=98.11, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +11.986751","Ionization mode":"+","Mass":"590.3106","Retention Time":"11.986751","Score":"98.11","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.2992, 5488.48)(614.3023, 2093.5)(591.3179, 39195.09)(592.3216, 15792.8)(593.3244, 3631.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"8","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +9.242","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=72.14, db=72.14, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +9.242","Ionization mode":"+","Mass":"590.3106","Retention Time":"9.242","Score":"72.14","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.3015, 5256.72)(614.3048, 2912.18)(591.3174, 47940.69)(592.321, 19895.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"8","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Kuhlmanniquinol","Annotations":"Kuhlmanniquinol [ C18 H20 O5, overall=90.41, db=90.41, Lipid ID=LMPK12100071, METLIN ID=48431 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kuhlmanniquinol","Ionization mode":"-","Mass":"316.1302","Retention Time":"5.975375","Score":"90.41","KEGG ID":"","MS1 Composite Spectrum":"(315.1229, 13311.25)(316.1258, 2979.96)(317.1274, 939.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5","Frequency":"8","HMP ID":"","LMP ID":"LMPK12100071"},{"Metabolite":"L-Homotyrosine +1.6335","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=69.04, db=69.04, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +1.6335","Ionization mode":"+","Mass":"195.0909","Retention Time":"1.6335","Score":"69.04","KEGG ID":"C18622","MS1 Composite Spectrum":"(413.169, 1155.68)(196.0981, 7528.09)(197.1002, 1360.92)(213.1275, 4658.02)(391.1869, 1501.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-proline +3.5625","Annotations":"L-prolyl-L-proline [ C10 H16 N2 O3, overall=83.88, db=83.88, METLIN ID=62027, HMP ID=HMDB11180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-proline +3.5625","Ionization mode":"+","Mass":"212.1167","Retention Time":"3.5625","Score":"83.88","KEGG ID":"","MS1 Composite Spectrum":"(235.1054, 4010.38)(213.1241, 26130.1)(214.1261, 3058.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3","Frequency":"8","HMP ID":"HMDB11180","LMP ID":""},{"Metabolite":"LY255283 +13.442374","Annotations":"LY255283 [ C19 H28 N4 O3, overall=55.47, db=55.47, CAS ID=117690-79-6, METLIN ID=63069 ]","CAS Number":"117690-79-6","ChEBI ID":"","Compound Name":"LY255283 +13.442374","Ionization mode":"+","Mass":"377.2446","Retention Time":"13.442374","Score":"55.47","KEGG ID":"","MS1 Composite Spectrum":"(360.2393, 2711.28)(361.2392, 1206.82)(378.2512, 3652.68)(379.2521, 1777.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Trp -10.5895","Annotations":"Lys Lys Trp [ C23 H36 N6 O4, overall=96.16, db=96.16, METLIN ID=23569 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Trp -10.5895","Ionization mode":"-","Mass":"460.2784","Retention Time":"10.5895","Score":"96.16","KEGG ID":"","MS1 Composite Spectrum":"(459.2712, 33196.6)(460.2746, 9141.94)(461.2787, 1760.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N6 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Lysine","Annotations":"Lysine [ C6 H14 N2 O2, overall=86.72, db=86.72, KEGG ID=C16440, METLIN ID=71200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lysine","Ionization mode":"-","Mass":"146.1055","Retention Time":"0.86875","Score":"86.72","KEGG ID":"C16440","MS1 Composite Spectrum":"(145.0982, 39397.71)(146.102, 2706.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Mandelonitrile","Annotations":"Mandelonitrile [ C8 H7 N O, overall=87.60, db=87.60, CAS ID=532-28-5, KEGG ID=C00561, METLIN ID=63621 ]","CAS Number":"532-28-5","ChEBI ID":"","Compound Name":"Mandelonitrile","Ionization mode":"+","Mass":"133.0528","Retention Time":"5.639","Score":"87.6","KEGG ID":"C00561","MS1 Composite Spectrum":"(156.0419, 1816.81)(134.0602, 134809.95)(135.0636, 12353.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Mephenesin -5.374875","Annotations":"Mephenesin [ C10 H14 O3, overall=98.63, db=98.63, CAS ID=59-47-2, METLIN ID=43479 ]","CAS Number":"59-47-2","ChEBI ID":"","Compound Name":"Mephenesin -5.374875","Ionization mode":"-","Mass":"182.0938","Retention Time":"5.374875","Score":"98.63","KEGG ID":"","MS1 Composite Spectrum":"(181.0868, 7357.57)(182.0898, 1106.43)(241.1077, 104926.51)(242.1109, 14592.22)(243.116, 2125.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen +9.100875","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=45.52, db=45.52, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +9.100875","Ionization mode":"+","Mass":"592.3258","Retention Time":"9.100875","Score":"45.52","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3159, 120429.37)(616.3188, 47544.61)(617.3303, 64576.29)(618.3342, 23016.41)(619.3368, 5504.65)(1207.6377, 8872.4)(1208.641, 6994.98)(1209.6427, 3763.13)(1210.6412, 1570.51)(593.334, 204070.22)(594.3371, 77208.2)(595.3484, 101291.66)(596.3519, 35815.05)(597.3552, 7075.82)(598.3579, 1108.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"8","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Meteloidine","Annotations":"Meteloidine [ C13 H21 N O4, overall=84.35, db=84.35, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ]","CAS Number":"526-13-6","ChEBI ID":"","Compound Name":"Meteloidine","Ionization mode":"+","Mass":"272.1742","Retention Time":"3.4929998","Score":"84.35","KEGG ID":"C10861","MS1 Composite Spectrum":"(273.1816, 37943.47)(274.1843, 6146.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"MG(16:1(9Z)/0:0/0:0) -12.7560005","Annotations":"MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=76.77, db=76.77, METLIN ID=62347, HMP ID=HMDB11565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:1(9Z)/0:0/0:0) -12.7560005","Ionization mode":"-","Mass":"328.2602","Retention Time":"12.7560005","Score":"76.77","KEGG ID":"","MS1 Composite Spectrum":"(327.2533, 4142.34)(328.2569, 1108.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O4","Frequency":"8","HMP ID":"HMDB11565","LMP ID":""},{"Metabolite":"Microlenin -7.8615","Annotations":"Microlenin [ C29 H34 O7, overall=89.07, db=89.07, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -7.8615","Ionization mode":"-","Mass":"494.2298","Retention Time":"7.8615","Score":"89.07","KEGG ID":"C09510","MS1 Composite Spectrum":"(987.4568, 816.25)(493.2225, 25129.81)(494.2258, 6741.4)(495.2256, 2265.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.1861258","Annotations":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine [ C28 H42 N2 O3 S, overall=74.26, db=74.26, Lipid ID=LMFA08020053, METLIN ID=36721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.1861258","Ionization mode":"+","Mass":"469.2658","Retention Time":"6.1861258","Score":"74.26","KEGG ID":"","MS1 Composite Spectrum":"(487.2996, 124789.43)(488.3019, 20509.02)(489.3019, 1580.34)(956.5615, 9721.71)(957.5667, 4259.94)(958.5691, 1578.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N2 O3 S","Frequency":"8","HMP ID":"","LMP ID":"LMFA08020053"},{"Metabolite":"N-(2,3-Dihydroxybenzoyl)-L-serine","Annotations":"N-(2,3-Dihydroxybenzoyl)-L-serine [ C10 H11 N O6, overall=77.38, db=77.38, CAS ID=7724-78-9, KEGG ID=C04204, METLIN ID=66135 ]","CAS Number":"7724-78-9","ChEBI ID":"","Compound Name":"N-(2,3-Dihydroxybenzoyl)-L-serine","Ionization mode":"-","Mass":"241.0585","Retention Time":"3.488625","Score":"77.38","KEGG ID":"C04204","MS1 Composite Spectrum":"(240.0508, 16629.2)(241.0584, 1794.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=84.94, db=84.94, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine","Ionization mode":"+","Mass":"240.1217","Retention Time":"1.40625","Score":"84.94","KEGG ID":"C04138","MS1 Composite Spectrum":"(263.1116, 14042.54)(264.1133, 2633.64)(265.116, 6231.72)(241.1291, 166511.11)(242.1329, 19665.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N?-Acetyl-L-arginine","Annotations":"N?-Acetyl-L-arginine [ C8 H16 N4 O3, overall=44.91, db=44.91, CAS ID=155-84-0, METLIN ID=58241, HMP ID=HMDB04620 ]","CAS Number":"155-84-0","ChEBI ID":"","Compound Name":"N?-Acetyl-L-arginine","Ionization mode":"+","Mass":"216.1229","Retention Time":"1.386125","Score":"44.91","KEGG ID":"","MS1 Composite Spectrum":"(217.1308, 40094.63)(218.1424, 8983.27)(219.1349, 31065.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N4 O3","Frequency":"8","HMP ID":"HMDB04620","LMP ID":""},{"Metabolite":"N1,N12-Diacetylspermine +1.23","Annotations":"N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=98.44, db=98.44, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ]","CAS Number":"61345-83-3","ChEBI ID":"","Compound Name":"N1,N12-Diacetylspermine +1.23","Ionization mode":"+","Mass":"286.2375","Retention Time":"1.23","Score":"98.44","KEGG ID":"C03413","MS1 Composite Spectrum":"(287.2448, 236742.2)(288.2477, 41046.89)(289.25, 4073.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 N4 O2","Frequency":"8","HMP ID":"HMDB02172","LMP ID":""},{"Metabolite":"N-Acetyl-D-quinovosamine +1.303875","Annotations":"N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=83.93, db=83.93, KEGG ID=C15481, METLIN ID=70939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-D-quinovosamine +1.303875","Ionization mode":"+","Mass":"205.0965","Retention Time":"1.303875","Score":"83.93","KEGG ID":"C15481","MS1 Composite Spectrum":"(228.0867, 4523.27)(206.1028, 33919.51)(207.1056, 3997.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=58.25, db=58.25, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine","Ionization mode":"+","Mass":"181.0752","Retention Time":"1.31625","Score":"58.25","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0822, 23036.97)(183.0822, 4890.97)(199.1105, 3377.38)(380.1822, 1347.49)(363.1541, 1539.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methyl-L-alanine","Annotations":"N-Methyl-L-alanine [ C4 H9 N O2, overall=86.64, db=86.64, CAS ID=3913-67-5, KEGG ID=C02721, METLIN ID=65818 ]","CAS Number":"3913-67-5","ChEBI ID":"","Compound Name":"N-Methyl-L-alanine","Ionization mode":"-","Mass":"103.0632","Retention Time":"0.93900007","Score":"86.64","KEGG ID":"C02721","MS1 Composite Spectrum":"(102.0563, 22446.43)(103.0599, 1296.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"n-Pentadecylamine +10.276751","Annotations":"n-Pentadecylamine [ C15 H33 N, overall=69.72, db=69.72, CAS ID=2570-26-5, METLIN ID=34540 ]","CAS Number":"2570-26-5","ChEBI ID":"","Compound Name":"n-Pentadecylamine +10.276751","Ionization mode":"+","Mass":"227.2616","Retention Time":"10.276751","Score":"69.72","KEGG ID":"","MS1 Composite Spectrum":"(228.2692, 9545.71)(229.2729, 2537.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H33 N","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl glutamine","Annotations":"N-stearoyl glutamine [ C23 H44 N2 O4, overall=79.52, db=79.52, Lipid ID=LMFA08020130, METLIN ID=75512 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl glutamine","Ionization mode":"+","Mass":"429.3565","Retention Time":"13.197624","Score":"79.52","KEGG ID":"","MS1 Composite Spectrum":"(430.3638, 16353.98)(431.3687, 4559.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 N2 O4","Frequency":"8","HMP ID":"","LMP ID":"LMFA08020130"},{"Metabolite":"Nupharidine","Annotations":"Nupharidine [ C15 H23 N O2, overall=48.39, db=48.39, CAS ID=468-89-3, KEGG ID=C17463, METLIN ID=71708 ]","CAS Number":"468-89-3","ChEBI ID":"","Compound Name":"Nupharidine","Ionization mode":"+","Mass":"249.1711","Retention Time":"8.781","Score":"48.39","KEGG ID":"C17463","MS1 Composite Spectrum":"(250.1784, 16285.26)(251.1783, 4006.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Orthoform +1.400625","Annotations":"Orthoform [ C8 H9 N O3, overall=79.80, db=79.80, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ]","CAS Number":"536-25-4","ChEBI ID":"","Compound Name":"Orthoform +1.400625","Ionization mode":"+","Mass":"167.0589","Retention Time":"1.400625","Score":"79.8","KEGG ID":"C14171","MS1 Composite Spectrum":"(168.0662, 30761.27)(169.0694, 3642.25)(170.0571, 2097.87)(185.0951, 6094.22)(352.154, 1885.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Otonecine +5.5015006","Annotations":"Otonecine [ C9 H15 N O3, overall=77.65, db=77.65, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine +5.5015006","Ionization mode":"+","Mass":"185.1066","Retention Time":"5.5015006","Score":"77.65","KEGG ID":"C10356","MS1 Composite Spectrum":"(208.0972, 3988.56)(186.1133, 37197.95)(187.1182, 2783.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid","Annotations":"p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid [ C13 H19 N O5 S, overall=46.05, db=46.05, CAS ID=28242-02-6, METLIN ID=2089 ]","CAS Number":"28242-02-6","ChEBI ID":"","Compound Name":"p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid","Ionization mode":"-","Mass":"301.0969","Retention Time":"1.386375","Score":"46.05","KEGG ID":"","MS1 Composite Spectrum":"(647.1957, 1765.75)(300.0885, 10457.63)(301.0921, 2828.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O5 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"PE(14:0/16:0)","Annotations":"PE(14:0/16:0) [ C35 H70 N O8 P, overall=58.59, db=58.59, Lipid ID=LMGP02010302, METLIN ID=40699 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(14:0/16:0)","Ionization mode":"-","Mass":"709.4905","Retention Time":"0.89212507","Score":"58.59","KEGG ID":"","MS1 Composite Spectrum":"(708.4832, 7660.85)(709.4841, 4659.24)(710.4814, 3448.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H70 N O8 P","Frequency":"8","HMP ID":"","LMP ID":"LMGP02010302"},{"Metabolite":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))","Annotations":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H70 N O8 P, overall=81.69, db=81.69, KEGG ID=C00350, METLIN ID=60789, HMP ID=HMDB09393 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"+","Mass":"781.4681","Retention Time":"6.4386253","Score":"81.69","KEGG ID":"C00350","MS1 Composite Spectrum":"(782.4752, 19719.26)(783.4789, 6979.3)(784.4771, 1399.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H70 N O8 P","Frequency":"8","HMP ID":"HMDB09393","LMP ID":""},{"Metabolite":"Perindoprilat lactam A","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=87.25, db=87.25, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A","Ionization mode":"+","Mass":"322.1891","Retention Time":"6.467","Score":"87.25","KEGG ID":"","MS1 Composite Spectrum":"(345.1787, 4816.65)(346.182, 1692.4)(323.1966, 24121.39)(324.2011, 5171.24)(325.1984, 1850.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Petromyzonol","Annotations":"Petromyzonol [ C24 H42 O4, overall=66.76, db=66.76, Lipid ID=LMST04010301, METLIN ID=84614 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Petromyzonol","Ionization mode":"+","Mass":"411.3347","Retention Time":"12.865001","Score":"66.76","KEGG ID":"","MS1 Composite Spectrum":"(412.342, 4031.03)(413.3464, 1573.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H42 O4","Frequency":"8","HMP ID":"","LMP ID":"LMST04010301"},{"Metabolite":"Phe Phe Ile -6.77925","Annotations":"Phe Phe Ile [ C24 H31 N3 O4, overall=73.52, db=73.52, METLIN ID=22412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Ile -6.77925","Ionization mode":"-","Mass":"471.2355","Retention Time":"6.77925","Score":"73.52","KEGG ID":"","MS1 Composite Spectrum":"(470.2279, 7027.21)(471.231, 2048.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 N3 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"PI(O-16:0/13:0)","Annotations":"PI(O-16:0/13:0) [ C38 H75 O12 P, overall=46.96, db=46.96, Lipid ID=LMGP06020003, METLIN ID=80987 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(O-16:0/13:0)","Ionization mode":"+","Mass":"754.4985","Retention Time":"0.90275","Score":"46.96","KEGG ID":"","MS1 Composite Spectrum":"(777.4881, 22682.76)(772.5319, 21263.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H75 O12 P","Frequency":"8","HMP ID":"","LMP ID":"LMGP06020003"},{"Metabolite":"Prasterone sulfate","Annotations":"Prasterone sulfate [ C19 H28 O5 S, overall=94.17, db=94.17, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ]","CAS Number":"78590-17-7","ChEBI ID":"","Compound Name":"Prasterone sulfate","Ionization mode":"-","Mass":"368.1644","Retention Time":"7.3537498","Score":"94.17","KEGG ID":"C04555","MS1 Composite Spectrum":"(367.1571, 160657.44)(368.1603, 34382.11)(369.1579, 9571.71)(370.1601, 1730.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"8","HMP ID":"HMDB01032","LMP ID":""},{"Metabolite":"Pro Ala","Annotations":"Pro Ala [ C8 H14 N2 O3, overall=89.39, db=89.39, METLIN ID=23941 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ala","Ionization mode":"+","Mass":"186.1012","Retention Time":"1.623","Score":"89.39","KEGG ID":"","MS1 Composite Spectrum":"(209.0907, 1535.78)(395.1874, 1165.97)(187.1085, 79775.83)(188.1124, 8306.42)(189.1203, 2094.04)(373.2096, 5125.6)(374.2043, 2354.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ser Pro","Annotations":"Pro Ser Pro [ C13 H21 N3 O5, overall=78.63, db=78.63, METLIN ID=23277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ser Pro","Ionization mode":"+","Mass":"299.1485","Retention Time":"3.2493753","Score":"78.63","KEGG ID":"","MS1 Composite Spectrum":"(322.1375, 4063.75)(300.1558, 12726.32)(301.1578, 2626.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N3 O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Propionylglycine","Annotations":"Propionylglycine [ C5 H9 N O3, overall=84.92, db=84.92, CAS ID=21709-90-0, METLIN ID=5749, HMP ID=HMDB00783 ]","CAS Number":"21709-90-0","ChEBI ID":"","Compound Name":"Propionylglycine","Ionization mode":"+","Mass":"131.0582","Retention Time":"0.9574999","Score":"84.92","KEGG ID":"","MS1 Composite Spectrum":"(154.0481, 3367.58)(285.1107, 2420.82)(132.0656, 21211.38)(133.0674, 1590.37)(263.1238, 3373.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O3","Frequency":"8","HMP ID":"HMDB00783","LMP ID":""},{"Metabolite":"Proscillaridin A","Annotations":"Proscillaridin A [ C30 H42 O8, overall=98.39, db=98.39, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A","Ionization mode":"-","Mass":"590.3086","Retention Time":"6.8833747","Score":"98.39","KEGG ID":"C12816","MS1 Composite Spectrum":"(1179.6132, 6439.22)(1180.6155, 4482.33)(1181.6226, 2373.49)(589.3011, 53433.73)(590.3044, 18805.21)(591.3073, 4585.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"8","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"PS(19:0/0:0) +5.970375","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=83.58, db=83.58, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0) +5.970375","Ionization mode":"+","Mass":"539.3241","Retention Time":"5.970375","Score":"83.58","KEGG ID":"","MS1 Composite Spectrum":"(540.3314, 187228.86)(541.3341, 38269.84)(542.3364, 2719.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"8","HMP ID":"","LMP ID":"LMGP03050028"},{"Metabolite":"PS(19:1(9Z)/14:1(9Z))","Annotations":"PS(19:1(9Z)/14:1(9Z)) [ C39 H72 N O10 P, overall=46.44, db=46.44, Lipid ID=LMGP03010483, METLIN ID=78147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:1(9Z)/14:1(9Z))","Ionization mode":"+","Mass":"767.4666","Retention Time":"6.649","Score":"46.44","KEGG ID":"","MS1 Composite Spectrum":"(768.4739, 22848.43)(769.4761, 8176.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H72 N O10 P","Frequency":"8","HMP ID":"","LMP ID":"LMGP03010483"},{"Metabolite":"Pseudouridine","Annotations":"Pseudouridine [ C9 H12 N2 O6, overall=78.25, db=78.25, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ]","CAS Number":"1445-07-4","ChEBI ID":"","Compound Name":"Pseudouridine","Ionization mode":"+","Mass":"244.07","Retention Time":"1.7005","Score":"78.25","KEGG ID":"C02067","MS1 Composite Spectrum":"(267.0592, 10697.09)(268.0641, 1442.19)(245.0775, 8246.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O6","Frequency":"8","HMP ID":"HMDB00767","LMP ID":""},{"Metabolite":"Pseudouridine +1.33525","Annotations":"Pseudouridine [ C9 H12 N2 O6, overall=47.13, db=47.13, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ]","CAS Number":"1445-07-4","ChEBI ID":"","Compound Name":"Pseudouridine +1.33525","Ionization mode":"+","Mass":"244.0702","Retention Time":"1.33525","Score":"47.13","KEGG ID":"C02067","MS1 Composite Spectrum":"(267.0591, 9538.68)(245.0779, 5394.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O6","Frequency":"8","HMP ID":"HMDB00767","LMP ID":""},{"Metabolite":"Ptilosteroid A","Annotations":"Ptilosteroid A [ C21 H34 O8 S, overall=93.02, db=93.02, Lipid ID=LMST02030212, METLIN ID=84302 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ptilosteroid A","Ionization mode":"-","Mass":"446.1958","Retention Time":"6.8665004","Score":"93.02","KEGG ID":"","MS1 Composite Spectrum":"(445.1887, 19899.23)(446.1919, 5190.22)(447.1907, 1586.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O8 S","Frequency":"8","HMP ID":"","LMP ID":"LMST02030212"},{"Metabolite":"Risperidone -7.6067495","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=90.36, db=90.36, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone -7.6067495","Ionization mode":"-","Mass":"470.2322","Retention Time":"7.6067495","Score":"90.36","KEGG ID":"C07238","MS1 Composite Spectrum":"(469.2249, 27645.57)(470.2278, 7738.17)(471.2282, 2574.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"8","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Sarmentosin epoxide","Annotations":"Sarmentosin epoxide [ C11 H17 N O8, overall=98.87, db=98.87, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ]","CAS Number":"81907-02-0","ChEBI ID":"","Compound Name":"Sarmentosin epoxide","Ionization mode":"-","Mass":"291.0948","Retention Time":"1.377625","Score":"98.87","KEGG ID":"C08341","MS1 Composite Spectrum":"(581.1838, 1274.02)(582.1864, 753.27)(290.0876, 62284.18)(291.0907, 8057.33)(292.0933, 1433.22)(350.1061, 792.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O8","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Sarracine","Annotations":"Sarracine [ C18 H27 N O5, overall=42.78, db=42.78, CAS ID=2492-09-3, KEGG ID=C10383, METLIN ID=68293 ]","CAS Number":"9/3/2492","ChEBI ID":"","Compound Name":"Sarracine","Ionization mode":"+","Mass":"337.1905","Retention Time":"10.408","Score":"42.78","KEGG ID":"C10383","MS1 Composite Spectrum":"(338.1979, 4890.31)(339.2032, 2050.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Secobarbital +0.99249995","Annotations":"Secobarbital [ C12 H18 N2 O3, overall=96.08, db=96.08, CAS ID=, METLIN ID=43331 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Secobarbital +0.99249995","Ionization mode":"+","Mass":"238.1324","Retention Time":"0.99249995","Score":"96.08","KEGG ID":"","MS1 Composite Spectrum":"(239.1397, 67020.48)(240.143, 9763.96)(241.1416, 2285.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Tabernamine","Annotations":"Tabernamine [ C40 H48 N4 O2, overall=70.58, db=70.58, CAS ID=59626-92-5, KEGG ID=C09242, METLIN ID=67547 ]","CAS Number":"59626-92-5","ChEBI ID":"","Compound Name":"Tabernamine","Ionization mode":"+","Mass":"616.378","Retention Time":"12.307375","Score":"70.58","KEGG ID":"C09242","MS1 Composite Spectrum":"(617.3853, 8042.81)(618.3884, 2826.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H48 N4 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Tafluprost","Annotations":"Tafluprost [ C25 H34 F2 O5, overall=72.48, db=72.48, CAS ID=209860-87-7, METLIN ID=44903 ]","CAS Number":"209860-87-7","ChEBI ID":"","Compound Name":"Tafluprost","Ionization mode":"+","Mass":"469.2616","Retention Time":"3.4277499","Score":"72.48","KEGG ID":"","MS1 Composite Spectrum":"(470.2691, 83975.22)(471.272, 15415.02)(472.271, 4294.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 F2 O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Taurine","Annotations":"Taurine [ C2 H7 N O3 S, overall=63.21, db=63.21, CAS ID=107-35-7, KEGG ID=C00245, METLIN ID=31, HMP ID=HMDB00251 ]","CAS Number":"107-35-7","ChEBI ID":"","Compound Name":"Taurine","Ionization mode":"+","Mass":"125.0152","Retention Time":"0.83625","Score":"63.21","KEGG ID":"C00245","MS1 Composite Spectrum":"(126.0226, 65093.09)(127.03, 3576.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H7 N O3 S","Frequency":"8","HMP ID":"HMDB00251","LMP ID":""},{"Metabolite":"Tauroursocholic acid +5.250375","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=81.39, db=81.39, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid +5.250375","Ionization mode":"+","Mass":"515.2943","Retention Time":"5.250375","Score":"81.39","KEGG ID":"","MS1 Composite Spectrum":"(516.301, 28175.3)(517.3047, 7335.64)(518.308, 1722.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"8","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tenovin-6","Annotations":"Tenovin-6 [ C25 H34 N4 O2 S, overall=82.63, db=82.63, CAS ID=1011557-82-6, METLIN ID=45456 ]","CAS Number":"1011557-82-6","ChEBI ID":"","Compound Name":"Tenovin-6","Ionization mode":"+","Mass":"454.2417","Retention Time":"4.908","Score":"82.63","KEGG ID":"","MS1 Composite Spectrum":"(477.2297, 2097.68)(455.2485, 13225.34)(456.251, 3152.54)(472.2756, 245428.73)(473.2785, 54764.15)(474.2806, 11675.52)(475.2831, 1404.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N4 O2 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"THA +9.728","Annotations":"THA [ C24 H36 O2, overall=99.55, db=99.55, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +9.728","Ionization mode":"+","Mass":"374.2823","Retention Time":"9.728","Score":"99.55","KEGG ID":"","MS1 Composite Spectrum":"(357.2789, 47238.97)(358.2821, 13068.75)(359.2859, 2010.63)(375.2888, 24464.47)(376.2921, 6654.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"8","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Theaflavin-3-gallate","Annotations":"Theaflavin-3-gallate [ C36 H28 O16, overall=44.53, db=44.53, CAS ID=28543-07-9, METLIN ID=58315, HMP ID=HMDB05786 ]","CAS Number":"28543-07-9","ChEBI ID":"","Compound Name":"Theaflavin-3-gallate","Ionization mode":"+","Mass":"738.1144","Retention Time":"6.590125","Score":"44.53","KEGG ID":"","MS1 Composite Spectrum":"(739.1217, 43048.27)(740.1251, 13799.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H28 O16","Frequency":"8","HMP ID":"HMDB05786","LMP ID":""},{"Metabolite":"Thr Leu +3.8046248","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=96.57, db=96.57, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu +3.8046248","Ionization mode":"+","Mass":"232.1432","Retention Time":"3.8046248","Score":"96.57","KEGG ID":"","MS1 Composite Spectrum":"(255.1347, 6990.34)(256.1336, 2479.36)(233.1505, 162949.6)(234.1534, 19429.84)(235.1541, 3117.12)(465.2913, 2945.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Tigloidine","Annotations":"Tigloidine [ C13 H21 N O2, overall=82.44, db=82.44, CAS ID=495-83-0, KEGG ID=C10868, METLIN ID=68642 ]","CAS Number":"495-83-0","ChEBI ID":"","Compound Name":"Tigloidine","Ionization mode":"+","Mass":"245.1383","Retention Time":"3.5612497","Score":"82.44","KEGG ID":"C10868","MS1 Composite Spectrum":"(268.1283, 5590.11)(246.1474, 40329.27)(247.1499, 5215.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"trans,trans-Farnesyl phosphate","Annotations":"trans,trans-Farnesyl phosphate [ C15 H27 O4 P, overall=72.23, db=72.23, KEGG ID=C20121, METLIN ID=73539 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans,trans-Farnesyl phosphate","Ionization mode":"+","Mass":"302.1654","Retention Time":"5.57325","Score":"72.23","KEGG ID":"C20121","MS1 Composite Spectrum":"(320.1992, 3158.91)(622.3646, 8686.43)(623.3672, 2634.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 O4 P","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"trans-2-Phenylcyclopropanecarboxylic acid","Annotations":"trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=85.45, db=85.45, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ]","CAS Number":"939-90-2","ChEBI ID":"","Compound Name":"trans-2-Phenylcyclopropanecarboxylic acid","Ionization mode":"+","Mass":"162.0686","Retention Time":"8.25575","Score":"85.45","KEGG ID":"C15419","MS1 Composite Spectrum":"(163.0759, 11943.97)(164.0796, 1402.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A +8.564501","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=92.37, db=92.37, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +8.564501","Ionization mode":"+","Mass":"302.1634","Retention Time":"8.564501","Score":"92.37","KEGG ID":"","MS1 Composite Spectrum":"(303.1707, 24455.06)(304.1743, 5341.75)(305.1759, 1804.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"8","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Tyramine-O-sulfate","Annotations":"Tyramine-O-sulfate [ C8 H11 N O4 S, overall=99.48, db=99.48, CAS ID=30223-92-8, METLIN ID=58408, HMP ID=HMDB06409 ]","CAS Number":"30223-92-8","ChEBI ID":"","Compound Name":"Tyramine-O-sulfate","Ionization mode":"-","Mass":"217.0408","Retention Time":"1.75325","Score":"99.48","KEGG ID":"","MS1 Composite Spectrum":"(216.0336, 154752.77)(217.0365, 15248.86)(218.0317, 7020.47)(219.034, 584.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O4 S","Frequency":"8","HMP ID":"HMDB06409","LMP ID":""},{"Metabolite":"U-18666A","Annotations":"U-18666A [ C25 H41 N O2, overall=52.59, db=52.59, CAS ID=3039-71-2, METLIN ID=45165 ]","CAS Number":"3039-71-2","ChEBI ID":"","Compound Name":"U-18666A","Ionization mode":"+","Mass":"387.3111","Retention Time":"12.293875","Score":"52.59","KEGG ID":"","MS1 Composite Spectrum":"(388.3179, 6676.3)(389.3193, 2078.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H41 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Undecylprodigiosin +6.7068744","Annotations":"Undecylprodigiosin [ C25 H35 N3 O, overall=77.91, db=77.91, CAS ID=52340-48-4, KEGG ID=C12023, METLIN ID=69260 ]","CAS Number":"52340-48-4","ChEBI ID":"","Compound Name":"Undecylprodigiosin +6.7068744","Ionization mode":"+","Mass":"415.2597","Retention Time":"6.7068744","Score":"77.91","KEGG ID":"C12023","MS1 Composite Spectrum":"(416.2669, 5240.78)(417.2682, 1574.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N3 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val -3.397125","Annotations":"Val Val [ C10 H20 N2 O3, overall=99.47, db=99.47, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val -3.397125","Ionization mode":"-","Mass":"216.1472","Retention Time":"3.397125","Score":"99.47","KEGG ID":"","MS1 Composite Spectrum":"(215.14, 79889.36)(216.1433, 10315.26)(217.1466, 1086.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Valeroyl Salicylate","Annotations":"Valeroyl Salicylate [ C12 H14 O4, overall=47.13, db=47.13, CAS ID=64206-54-8, METLIN ID=43594 ]","CAS Number":"64206-54-8","ChEBI ID":"","Compound Name":"Valeroyl Salicylate","Ionization mode":"+","Mass":"122.0363","Retention Time":"1.644125","Score":"47.13","KEGG ID":"","MS1 Composite Spectrum":"(123.0443, 5394.2)(140.0691, 2517.44)(245.0781, 6808.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"VPGPR Enterostatin","Annotations":"VPGPR Enterostatin [ C23 H40 N8 O6, overall=59.01, db=59.01, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ]","CAS Number":"144964-56-7","ChEBI ID":"","Compound Name":"VPGPR Enterostatin","Ionization mode":"+","Mass":"541.3306","Retention Time":"6.482875","Score":"59.01","KEGG ID":"","MS1 Composite Spectrum":"(542.3378, 121711.92)(543.3403, 16096.09)(544.3332, 1164.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N8 O6","Frequency":"8","HMP ID":"HMDB03577","LMP ID":""},{"Metabolite":"Zaprinast","Annotations":"Zaprinast [ C13 H13 N5 O2, overall=75.63, db=75.63, CAS ID=37762-06-4, METLIN ID=44292 ]","CAS Number":"37762-06-4","ChEBI ID":"","Compound Name":"Zaprinast","Ionization mode":"+","Mass":"271.1069","Retention Time":"1.3501251","Score":"75.63","KEGG ID":"","MS1 Composite Spectrum":"(272.1142, 32995.07)(273.1152, 7217.04)(289.1412, 9134.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N5 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.341857","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=92.62, db=92.62, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.341857","Ionization mode":"-","Mass":"408.2857","Retention Time":"7.341857","Score":"92.62","KEGG ID":"","MS1 Composite Spectrum":"(407.2789, 20212.54)(408.2821, 6092.98)(409.2867, 1105.1)(453.2831, 1426.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.754715","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=73.78, db=73.78, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.754715","Ionization mode":"-","Mass":"408.2855","Retention Time":"8.754715","Score":"73.78","KEGG ID":"","MS1 Composite Spectrum":"(407.2784, 5427.08)(408.2822, 1243.45)(453.2834, 3878.48)(454.2875, 1372.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -6.5519996","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=84.57, db=84.57, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid -6.5519996","Ionization mode":"-","Mass":"244.1307","Retention Time":"6.5519996","Score":"84.57","KEGG ID":"C11405","MS1 Composite Spectrum":"(243.1236, 7938.24)(244.128, 924.53)(225.1134, 739.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"7","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"?-Glutamyl-?-aminobutyraldehyde","Annotations":"?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=75.76, db=75.76, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminobutyraldehyde","Ionization mode":"+","Mass":"216.1116","Retention Time":"1.2621429","Score":"75.76","KEGG ID":"C15700","MS1 Composite Spectrum":"(239.104, 2743.55)(217.1189, 29407.05)(218.1226, 4836.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1,1-Bis(4-hydroxyphenyl)ethane","Annotations":"1,1-Bis(4-hydroxyphenyl)ethane [ C14 H14 O2, overall=46.40, db=46.40, KEGG ID=C14349, METLIN ID=69984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,1-Bis(4-hydroxyphenyl)ethane","Ionization mode":"+","Mass":"214.0967","Retention Time":"1.621","Score":"46.4","KEGG ID":"C14349","MS1 Composite Spectrum":"(197.0939, 6404.87)(237.0859, 7928.01)(215.1039, 14065.42)(216.1033, 2293.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Epoxypropane","Annotations":"1,2-Epoxypropane [ C3 H6 O, overall=47.59, db=47.59, CAS ID=75-56-9, KEGG ID=C15508, METLIN ID=70953 ]","CAS Number":"75-56-9","ChEBI ID":"","Compound Name":"1,2-Epoxypropane","Ionization mode":"+","Mass":"58.0419","Retention Time":"3.8104286","Score":"47.59","KEGG ID":"C15508","MS1 Composite Spectrum":"(81.0339, 1834.95)(59.0492, 5215.31)(117.0912, 4387.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,7-Trimethyluric acid","Annotations":"1,3,7-Trimethyluric acid [ C8 H10 N4 O3, overall=99.69, db=99.69, CAS ID=5415-44-1, KEGG ID=C16361, METLIN ID=58099, HMP ID=HMDB02123 ]","CAS Number":"5415-44-1","ChEBI ID":"","Compound Name":"1,3,7-Trimethyluric acid","Ionization mode":"-","Mass":"210.0752","Retention Time":"4.123857","Score":"99.69","KEGG ID":"C16361","MS1 Composite Spectrum":"(209.0679, 177141.22)(210.0707, 17368.75)(211.0717, 2067.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 O3","Frequency":"7","HMP ID":"HMDB02123","LMP ID":""},{"Metabolite":"1,5-Naphthalenediamine","Annotations":"1,5-Naphthalenediamine [ C10 H10 N2, overall=86.23, db=86.23, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ]","CAS Number":"2243-62-1","ChEBI ID":"","Compound Name":"1,5-Naphthalenediamine","Ionization mode":"+","Mass":"180.0654","Retention Time":"3.6567142","Score":"86.23","KEGG ID":"C19463","MS1 Composite Spectrum":"(181.0727, 23234.65)(182.0781, 2890.44)(183.0707, 490.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1,5-Naphthalenediamine +3.9932857","Annotations":"1,5-Naphthalenediamine [ C10 H10 N2, overall=83.66, db=83.66, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ]","CAS Number":"2243-62-1","ChEBI ID":"","Compound Name":"1,5-Naphthalenediamine +3.9932857","Ionization mode":"+","Mass":"180.0657","Retention Time":"3.9932857","Score":"83.66","KEGG ID":"C19463","MS1 Composite Spectrum":"(181.073, 47712.72)(182.0771, 4954.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1,8-Diazacyclotetradecane-2,9-dione","Annotations":"1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=96.93, db=96.93, KEGG ID=C04277, METLIN ID=66151 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,8-Diazacyclotetradecane-2,9-dione","Ionization mode":"+","Mass":"243.1955","Retention Time":"3.2611427","Score":"96.93","KEGG ID":"C04277","MS1 Composite Spectrum":"(244.2028, 164087.1)(245.2057, 24362.5)(246.2075, 2175.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"10,11-Dihydro-10,11-dihydroxyprotriptyline +9.169143","Annotations":"10,11-Dihydro-10,11-dihydroxyprotriptyline [ C19 H23 N O2, overall=68.10, db=68.10, CAS ID=29785-65-7, METLIN ID=2188 ]","CAS Number":"29785-65-7","ChEBI ID":"","Compound Name":"10,11-Dihydro-10,11-dihydroxyprotriptyline +9.169143","Ionization mode":"+","Mass":"297.1715","Retention Time":"9.169143","Score":"68.1","KEGG ID":"","MS1 Composite Spectrum":"(617.3315, 122256.14)(618.3344, 45861.8)(619.3375, 10360.0)(620.3409, 936.08)(298.1788, 24472.98)(299.1805, 1934.12)(595.3492, 11071.71)(596.3513, 4071.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"100.0012@0.8364286","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"100.0012@0.8364286","Ionization mode":"+","Mass":"100.0012","Retention Time":"0.8364286","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(82.9978, 15044.28)(83.9997, 2369.68)(101.0084, 21219.02)(102.0115, 5571.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1027.2628@0.8904285","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1027.2628@0.8904285","Ionization mode":"-","Mass":"1027.2628","Retention Time":"0.8904285","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1026.2555, 5818.98)(1027.2544, 2142.14)(1028.2562, 7041.16)(1029.2512, 1949.63)(1030.2516, 6730.92)(1031.2505, 1520.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1035.2559@0.8902856","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1035.2559@0.8902856","Ionization mode":"-","Mass":"1035.2559","Retention Time":"0.8902856","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1034.2487, 3556.64)(1035.2452, 1752.69)(1036.2493, 2784.46)(1037.247, 1963.97)(1038.2449, 3137.27)(1039.2423, 1423.97)(1040.2384, 3562.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"11-Methyl-9Z,12-tridecadienyl acetate +10.480429","Annotations":"11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=85.91, db=85.91, Lipid ID=LMFA05000328, METLIN ID=46279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Methyl-9Z,12-tridecadienyl acetate +10.480429","Ionization mode":"+","Mass":"252.2093","Retention Time":"10.480429","Score":"85.91","KEGG ID":"","MS1 Composite Spectrum":"(253.2167, 17257.75)(254.22, 2996.84)(270.2418, 1861.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O2","Frequency":"7","HMP ID":"","LMP ID":"LMFA05000328"},{"Metabolite":"1220.8396@10.608857","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1220.8396@10.608857","Ionization mode":"+","Mass":"1220.8396","Retention Time":"10.608857","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1243.8269, 2563.34)(1244.8323, 2290.48)(1245.8326, 1672.86)(1221.8472, 16510.81)(1222.8503, 13173.9)(1223.8542, 6261.68)(1224.8538, 1865.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"13-Deoxytedanolide +10.31043","Annotations":"13-Deoxytedanolide [ C32 H50 O10, overall=73.54, db=73.54, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ]","CAS Number":"134455-11-1","ChEBI ID":"","Compound Name":"13-Deoxytedanolide +10.31043","Ionization mode":"+","Mass":"611.3662","Retention Time":"10.31043","Score":"73.54","KEGG ID":"C16861","MS1 Composite Spectrum":"(612.3737, 4027.84)(613.3781, 1449.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H50 O10","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"13-tetradecen-2,4-diyn-1-ol","Annotations":"13-tetradecen-2,4-diyn-1-ol [ C14 H20 O, overall=69.64, db=69.64, Lipid ID=LMFA05000016, METLIN ID=36473 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-tetradecen-2,4-diyn-1-ol","Ionization 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6088.0)(361.2426, 1931.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"7","HMP ID":"HMDB02277","LMP ID":""},{"Metabolite":"2,5-Dichloro-4-oxohex-2-enedioate +0.8791429","Annotations":"2,5-Dichloro-4-oxohex-2-enedioate [ C6 H4 Cl2 O5, overall=58.10, db=58.10, KEGG ID=C12835, METLIN ID=69492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,5-Dichloro-4-oxohex-2-enedioate +0.8791429","Ionization mode":"+","Mass":"203.9632","Retention Time":"0.8791429","Score":"58.1","KEGG ID":"C12835","MS1 Composite Spectrum":"(226.9526, 671380.1)(227.9559, 24627.63)(228.9566, 8482.95)(430.9137, 39409.14)(431.9161, 2814.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl2 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"20-Dihydrodexamethasone","Annotations":"20-Dihydrodexamethasone [ C22 H31 F O5, overall=90.09, db=90.09, CAS ID=55879-48-6, METLIN ID=614 ]","CAS Number":"55879-48-6","ChEBI ID":"","Compound 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db=84.54, Lipid ID=LMFA01100007, METLIN ID=74860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-tetradecanoic acid +10.649285","Ionization mode":"+","Mass":"243.2206","Retention Time":"10.649285","Score":"84.54","KEGG ID":"","MS1 Composite Spectrum":"(266.21, 5792.31)(244.2279, 35928.33)(245.2312, 5730.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O2","Frequency":"7","HMP ID":"","LMP ID":"LMFA01100007"},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate +1.3991429","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=27.35, db=27.35, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate +1.3991429","Ionization mode":"+","Mass":"162.0544","Retention Time":"1.3991429","Score":"27.35","KEGG ID":"C03979","MS1 Composite Spectrum":"(145.0517, 6113.7)(163.0615, 4610.53)(180.0885, 5316.42)(342.1476, 2929.83)(343.1522, 1350.23)(344.1544, 2234.6)(325.1116, 1750.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate +1.6197144","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=25.46, db=25.46, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate +1.6197144","Ionization mode":"+","Mass":"162.0543","Retention Time":"1.6197144","Score":"25.46","KEGG ID":"C03979","MS1 Composite Spectrum":"(347.0954, 4652.84)(348.097, 1506.04)(163.0624, 7132.91)(180.0896, 5301.29)(342.1438, 2765.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"2-Deoxy-scyllo-inosamine +0.97728574","Annotations":"2-Deoxy-scyllo-inosamine [ C6 H13 N O4, overall=47.23, db=47.23, CAS ID=72075-06-0, KEGG ID=C17580, METLIN ID=71789 ]","CAS Number":"72075-06-0","ChEBI ID":"","Compound Name":"2-Deoxy-scyllo-inosamine 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]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-2,4',6'-trimethoxychalcone","Ionization mode":"+","Mass":"336.0974","Retention Time":"10.593572","Score":"83.59","KEGG ID":"","MS1 Composite Spectrum":"(337.1049, 20858.7)(338.1089, 4439.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"7","HMP ID":"","LMP ID":"LMPK12120205"},{"Metabolite":"2-Hydroxymethylclavam +0.99785715","Annotations":"2-Hydroxymethylclavam [ C6 H9 N O3, overall=45.94, db=45.94, CAS ID=66036-39-3, KEGG ID=C17357, METLIN ID=71631 ]","CAS Number":"66036-39-3","ChEBI ID":"","Compound Name":"2-Hydroxymethylclavam +0.99785715","Ionization mode":"+","Mass":"143.0588","Retention Time":"0.99785715","Score":"45.94","KEGG ID":"C17357","MS1 Composite Spectrum":"(144.0659, 22374.75)(145.069, 2323.6)(161.0926, 58216.29)(287.1268, 3114.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +1.5124286","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=86.78, db=86.78, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +1.5124286","Ionization mode":"+","Mass":"145.1104","Retention Time":"1.5124286","Score":"86.78","KEGG ID":"","MS1 Composite Spectrum":"(146.1177, 51197.03)(147.1212, 4858.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-(4'-Methylthio)butylmalic acid","Annotations":"3-(4'-Methylthio)butylmalic acid [ C9 H16 O5 S, overall=51.92, db=51.92, CAS ID=, KEGG ID=C17219, METLIN ID=64498 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(4'-Methylthio)butylmalic acid","Ionization mode":"+","Mass":"253.1005","Retention Time":"1.6247143","Score":"51.92","KEGG ID":"C17219","MS1 Composite Spectrum":"(254.1064, 7992.6)(255.1057, 2290.02)(271.1347, 3902.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O5 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3,5-Dimethoxyallylbenzene","Annotations":"3,5-Dimethoxyallylbenzene [ C11 H14 O2, overall=81.93, db=81.93, KEGG ID=C17782, METLIN ID=71902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,5-Dimethoxyallylbenzene","Ionization mode":"+","Mass":"178.0998","Retention Time":"5.387429","Score":"81.93","KEGG ID":"C17782","MS1 Composite Spectrum":"(161.0968, 3702.44)(179.1071, 36395.51)(180.1098, 5768.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.608428","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=99.91, db=99.91, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.608428","Ionization mode":"+","Mass":"392.2929","Retention Time":"10.608428","Score":"99.91","KEGG ID":"","MS1 Composite Spectrum":"(415.2821, 75511.48)(416.2856, 19886.72)(417.288, 3604.06)(393.3008, 4438.08)(410.3266, 260181.05)(411.3298, 71365.57)(412.3323, 11202.31)(413.3329, 1448.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.691999","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=80.63, db=80.63, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.691999","Ionization mode":"+","Mass":"392.2924","Retention Time":"9.691999","Score":"80.63","KEGG ID":"","MS1 Composite Spectrum":"(415.2822, 21566.29)(416.2859, 6275.87)(807.574, 10026.03)(808.5773, 5450.91)(809.5824, 1561.82)(410.3264, 7010.27)(411.329, 1939.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.4744287","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=99.69, db=99.69, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.4744287","Ionization mode":"+","Mass":"406.2721","Retention Time":"7.4744287","Score":"99.69","KEGG ID":"","MS1 Composite Spectrum":"(389.2682, 8857.12)(390.2712, 2834.02)(429.2612, 38318.75)(430.2645, 10016.87)(431.2663, 2190.99)(835.5335, 28353.42)(836.5357, 16133.96)(837.5401, 5155.45)(407.2793, 87226.35)(408.2826, 23694.34)(409.2859, 4408.7)(424.3055, 5948.34)(425.308, 2068.17)(830.5764, 3133.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"343.7389@0.8942858","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"343.7389@0.8942858","Ionization mode":"-","Mass":"343.7389","Retention Time":"0.8942858","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(732.4727, 4889.0)(733.4735, 2270.77)(734.4683, 10509.57)(735.4688, 4619.16)(736.4647, 13122.41)(737.4659, 4581.06)(738.4639, 9331.42)(739.4611, 2849.58)(740.4602, 5280.03)(342.7325, 16281.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"381.7591@0.89699996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"381.7591@0.89699996","Ionization mode":"+","Mass":"381.7591","Retention Time":"0.89699996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(786.5031, 10315.09)(382.7664, 30399.6)(781.5492, 9028.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"383.7266@0.8941429","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"383.7266@0.8941429","Ionization mode":"-","Mass":"383.7266","Retention Time":"0.8941429","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(766.4414, 5969.76)(767.4407, 4541.84)(768.4356, 3747.78)(382.7206, 18158.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"387.7212@0.89357144","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"387.7212@0.89357144","Ionization mode":"-","Mass":"387.7212","Retention Time":"0.89357144","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(774.4321, 6613.63)(775.432, 4044.84)(776.4323, 4062.44)(777.4328, 2082.9)(778.4315, 2484.06)(386.7139, 41131.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"387.9451@0.8298572","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"387.9451@0.8298572","Ionization mode":"-","Mass":"387.9451","Retention Time":"0.8298572","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(386.938, 22844.28)(387.9397, 10740.94)(388.9375, 12429.25)(389.9384, 3664.96)(390.9359, 1955.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=47.21, db=47.21, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal","Ionization mode":"+","Mass":"115.0636","Retention Time":"0.88828576","Score":"47.21","KEGG ID":"C18170","MS1 Composite Spectrum":"(116.0705, 4375.21)(133.0974, 11276.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +1.5724286","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=87.83, db=87.83, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal +1.5724286","Ionization mode":"+","Mass":"115.0634","Retention Time":"1.5724286","Score":"87.83","KEGG ID":"C18170","MS1 Composite Spectrum":"(138.0526, 3036.76)(253.1188, 2269.47)(116.0707, 47673.43)(117.0737, 3027.9)(231.1364, 6264.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deoxyguanosine","Annotations":"3-Deoxyguanosine [ C10 H13 N5 O4, overall=81.65, db=81.65, CAS ID=3608-58-0, METLIN ID=4149 ]","CAS Number":"3608-58-0","ChEBI ID":"","Compound Name":"3-Deoxyguanosine","Ionization mode":"+","Mass":"267.0974","Retention Time":"3.096143","Score":"81.65","KEGG ID":"","MS1 Composite Spectrum":"(290.0869, 9619.36)(291.087, 2115.99)(268.1047, 44285.64)(269.111, 7559.46)(270.1071, 1263.85)(535.2049, 3227.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid +6.4741435","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=68.87, db=68.87, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +6.4741435","Ionization mode":"+","Mass":"263.1739","Retention Time":"6.4741435","Score":"68.87","KEGG ID":"","MS1 Composite Spectrum":"(264.1809, 8038.81)(265.1845, 2387.03)(266.1879, 1485.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"7","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-Methyl-L-histidine","Annotations":"3-Methyl-L-histidine [ C7 H11 N3 O2, overall=98.41, db=98.41, CAS ID=368-16-1, KEGG ID=C01152, METLIN ID=3293 ]","CAS Number":"368-16-1","ChEBI ID":"","Compound Name":"3-Methyl-L-histidine","Ionization mode":"+","Mass":"169.0855","Retention Time":"0.9224286","Score":"98.41","KEGG ID":"C01152","MS1 Composite Spectrum":"(170.0929, 312431.94)(171.0957, 27755.93)(172.0973, 4205.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"4-(dimethylamino)cinnamaldehyde","Annotations":"4-(dimethylamino)cinnamaldehyde [ C11 H13 N O, overall=78.60, db=78.60, CAS ID=6203-18-5, METLIN ID=85013 ]","CAS Number":"6203-18-5","ChEBI ID":"","Compound Name":"4-(dimethylamino)cinnamaldehyde","Ionization 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5359.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"4-Aminomethylindole","Annotations":"4-Aminomethylindole [ C9 H9 N2, overall=46.64, db=46.64, CAS ID=3468-18-6, METLIN ID=44973 ]","CAS Number":"3468-18-6","ChEBI ID":"","Compound Name":"4-Aminomethylindole","Ionization mode":"+","Mass":"145.0768","Retention Time":"1.6185714","Score":"46.64","KEGG ID":"","MS1 Composite Spectrum":"(168.0662, 10167.21)(313.1452, 1684.69)(146.0826, 3153.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxycinnamic acid +9.477142","Annotations":"4-Hydroxycinnamic acid [ C9 H8 O3, overall=81.68, db=81.68, CAS ID=7400-08-0, KEGG ID=C00811, METLIN ID=6450, HMP ID=HMDB02035 ]","CAS Number":"7400-08-0","ChEBI ID":"","Compound Name":"4-Hydroxycinnamic acid +9.477142","Ionization mode":"+","Mass":"182.0586","Retention Time":"9.477142","Score":"81.68","KEGG ID":"C00811","MS1 Composite Spectrum":"(165.0554, 10794.35)(166.0585, 1383.78)(183.0665, 8216.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O3","Frequency":"7","HMP ID":"HMDB02035","LMP ID":""},{"Metabolite":"4-Hydroxyfurano[2'',3'':6,7]aurone","Annotations":"4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=67.72, db=67.72, Lipid ID=LMPK12130024, METLIN ID=52439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxyfurano[2'',3'':6,7]aurone","Ionization mode":"-","Mass":"278.0566","Retention Time":"1.3858572","Score":"67.72","KEGG ID":"","MS1 Composite Spectrum":"(277.0493, 59987.59)(278.0526, 6364.69)(279.0482, 3413.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 O4","Frequency":"7","HMP ID":"","LMP ID":"LMPK12130024"},{"Metabolite":"4-Hydroxyphenyllactic acid +1.382","Annotations":"4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=55.24, db=55.24, CAS ID=6482-98-0, METLIN ID=34515 ]","CAS Number":"6482-98-0","ChEBI ID":"","Compound 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+11.757429","Annotations":"4-keto palmitic acid [ C16 H30 O3, overall=34.74, db=34.74, Lipid ID=LMFA01060052, METLIN ID=35746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-keto palmitic acid +11.757429","Ionization mode":"+","Mass":"270.2202","Retention Time":"11.757429","Score":"34.74","KEGG ID":"","MS1 Composite Spectrum":"(253.2169, 3167.67)(293.21, 5060.24)(294.2172, 2012.25)(271.227, 2633.21)(288.2539, 1580.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"7","HMP ID":"","LMP ID":"LMFA01060052"},{"Metabolite":"5-(1-Hydroxy-2-chloroethyl)-4-methylthiazole","Annotations":"5-(1-Hydroxy-2-chloroethyl)-4-methylthiazole [ C6 H8 Cl N O S, overall=47.55, db=47.55, CAS ID=72579-01-2, METLIN ID=1872 ]","CAS Number":"72579-01-2","ChEBI ID":"","Compound Name":"5-(1-Hydroxy-2-chloroethyl)-4-methylthiazole","Ionization mode":"+","Mass":"177.0018","Retention Time":"0.91699994","Score":"47.55","KEGG ID":"","MS1 Composite Spectrum":"(199.9917, 4559.81)(178.0089, 15409.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 Cl N O S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"517.6156@0.89371437","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"517.6156@0.89371437","Ionization mode":"-","Mass":"517.6156","Retention Time":"0.89371437","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1080.2236, 2188.02)(1081.2009, 1671.47)(1082.2128, 2309.64)(1083.2227, 1700.31)(1084.2241, 1886.64)(516.6091, 24128.12)(517.6104, 1406.5)(518.6059, 33579.52)(519.6065, 1678.68)(520.6028, 26599.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"517.8128@5.846286","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"517.8128@5.846286","Ionization mode":"+","Mass":"517.8128","Retention Time":"5.846286","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(518.8201, 213600.12)(519.824, 28843.54)(520.8214, 2131.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"541.6648@6.480143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"541.6648@6.480143","Ionization mode":"+","Mass":"541.6648","Retention Time":"6.480143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(542.6721, 99772.78)(543.6752, 5579.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"561.8392@6.0062857","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"561.8392@6.0062857","Ionization mode":"+","Mass":"561.8392","Retention Time":"6.0062857","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(562.8465, 378466.75)(563.8483, 43680.91)(564.8411, 2889.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"585.6912@6.6008573","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"585.6912@6.6008573","Ionization mode":"+","Mass":"585.6912","Retention Time":"6.6008573","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(586.6985, 71487.34)(587.7011, 5115.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"599.7149@0.87942857","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"599.7149@0.87942857","Ionization mode":"-","Mass":"599.7149","Retention Time":"0.87942857","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(598.7077, 24331.77)(599.7087, 3675.94)(600.7047, 20332.95)(601.7049, 1920.23)(602.7007, 10797.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"5-Acetoxypalisadin B -5.603286","Annotations":"5-Acetoxypalisadin B [ C16 H24 Br2 O3, overall=69.26, db=69.26, METLIN ID=65388 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Acetoxypalisadin B -5.603286","Ionization mode":"-","Mass":"422.0091","Retention Time":"5.603286","Score":"69.26","KEGG ID":"","MS1 Composite Spectrum":"(421.0019, 22626.69)(422.0043, 5034.16)(422.9989, 7702.42)(424.0022, 1676.25)(424.9929, 699.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 Br2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate -7.6974287","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=92.11, db=92.11, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -7.6974287","Ionization mode":"-","Mass":"370.18","Retention Time":"7.6974287","Score":"92.11","KEGG ID":"","MS1 Composite Spectrum":"(369.1728, 10565.73)(370.1759, 2438.57)(371.1764, 836.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"7","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5-Oxoavermectin ''1b'' aglycone -6.9244294","Annotations":"5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=62.33, db=62.33, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Oxoavermectin ''1b'' aglycone -6.9244294","Ionization mode":"-","Mass":"614.3062","Retention Time":"6.9244294","Score":"62.33","KEGG ID":"C11962","MS1 Composite Spectrum":"(1227.606, 1321.55)(1228.6101, 922.75)(613.2988, 10117.58)(614.3028, 3898.48)(615.3148, 3581.77)(616.3175, 843.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O8","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"5-Oxoavermectin ''1b'' aglycone -9.199858","Annotations":"5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=62.09, db=62.09, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Oxoavermectin ''1b'' aglycone -9.199858","Ionization mode":"-","Mass":"614.3061","Retention Time":"9.199858","Score":"62.09","KEGG ID":"C11962","MS1 Composite Spectrum":"(1227.6082, 2650.35)(1228.6108, 2391.03)(1229.6218, 2261.23)(1230.6252, 1359.17)(613.2992, 32613.66)(614.3021, 11407.52)(615.3132, 9300.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O8","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"6?-Methylprednisolone Acetate -7.384143","Annotations":"6?-Methylprednisolone Acetate [ C24 H32 O6, overall=85.77, db=85.77, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6?-Methylprednisolone Acetate -7.384143","Ionization mode":"-","Mass":"416.2215","Retention Time":"7.384143","Score":"85.77","KEGG ID":"C08179","MS1 Composite Spectrum":"(415.2142, 14082.85)(416.2172, 3480.57)(417.2159, 1229.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"600.5619@0.89185715","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"600.5619@0.89185715","Ionization mode":"-","Mass":"600.5619","Retention Time":"0.89185715","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1200.1166, 1629.74)(1246.118, 1068.0)(599.5537, 6755.37)(600.5546, 5003.08)(601.5554, 3090.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"635.5314@0.8934286","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"635.5314@0.8934286","Ionization mode":"-","Mass":"635.5314","Retention Time":"0.8934286","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1316.0616, 1280.27)(634.5244, 20088.53)(635.5242, 4195.62)(636.521, 18827.98)(637.5244, 3691.12)(638.5179, 12789.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"657.6731@0.8797143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"657.6731@0.8797143","Ionization mode":"-","Mass":"657.6731","Retention Time":"0.8797143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(656.6658, 11414.45)(657.6666, 2351.35)(658.6633, 11480.32)(659.6615, 1928.84)(660.6596, 7113.91)(661.6719, 1650.94)(662.6584, 2056.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"6-hydroxy caproic acid +4.0365715","Annotations":"6-hydroxy caproic acid [ C6 H12 O3, overall=84.47, db=84.47, Lipid ID=LMFA01050015, KEGG ID=C06103, METLIN ID=35397 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-hydroxy caproic acid +4.0365715","Ionization mode":"+","Mass":"132.079","Retention Time":"4.0365715","Score":"84.47","KEGG ID":"C06103","MS1 Composite Spectrum":"(115.0755, 42599.5)(116.0781, 3843.08)(155.0686, 11443.11)(156.0705, 1222.41)(133.0862, 8695.98)(150.1123, 1208.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O3","Frequency":"7","HMP ID":"","LMP ID":"LMFA01050015"},{"Metabolite":"761.7059@0.87714285","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"761.7059@0.87714285","Ionization mode":"-","Mass":"761.7059","Retention Time":"0.87714285","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(760.685, 3936.88)(761.6869, 1148.65)(762.6857, 3011.44)(820.722, 2114.46)(821.7315, 958.0)(822.7289, 3290.89)(823.7341, 1618.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methyl lauric acid","Annotations":"7-Methyl lauric acid [ C13 H26 O2, overall=45.73, db=45.73, Lipid ID=LMFA01020066, CAS ID=, METLIN ID=4467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Methyl lauric acid","Ionization mode":"+","Mass":"214.195","Retention Time":"9.990858","Score":"45.73","KEGG ID":"","MS1 Composite Spectrum":"(197.1897, 2382.31)(237.1849, 2341.95)(215.2012, 3584.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 O2","Frequency":"7","HMP ID":"","LMP ID":"LMFA01020066"},{"Metabolite":"7-Oxoheptanoic acid +1.3752857","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=94.02, db=94.02, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid +1.3752857","Ionization mode":"+","Mass":"161.1057","Retention Time":"1.3752857","Score":"94.02","KEGG ID":"C16590","MS1 Composite Spectrum":"(144.1018, 5716.37)(162.1135, 303902.8)(163.1165, 24878.22)(164.119, 2779.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"83.9874@0.83671427","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"83.9874@0.83671427","Ionization mode":"+","Mass":"83.9874","Retention Time":"0.83671427","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(84.9954, 5730.53)(186.0078, 8217.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"881.3737@0.8907143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"881.3737@0.8907143","Ionization mode":"-","Mass":"881.3737","Retention Time":"0.8907143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(880.3664, 2687.54)(881.3622, 2315.66)(882.3635, 3552.41)(883.3601, 2754.55)(884.3577, 3031.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"8-Dimethylallyllisetin","Annotations":"8-Dimethylallyllisetin [ C26 H26 O7, overall=71.28, db=71.28, Lipid ID=LMPK12160008, METLIN ID=53187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Dimethylallyllisetin","Ionization mode":"-","Mass":"496.1756","Retention Time":"3.3291428","Score":"71.28","KEGG ID":"","MS1 Composite Spectrum":"(495.1683, 13116.89)(496.1709, 2891.78)(497.1698, 1570.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 O7","Frequency":"7","HMP ID":"","LMP ID":"LMPK12160008"},{"Metabolite":"8-hydroxy caprylic acid","Annotations":"8-hydroxy caprylic acid [ C8 H16 O3, overall=37.26, db=37.26, Lipid ID=LMFA01050023, METLIN ID=35405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-hydroxy caprylic acid","Ionization mode":"+","Mass":"160.111","Retention Time":"4.2554283","Score":"37.26","KEGG ID":"","MS1 Composite Spectrum":"(183.1006, 4493.78)(161.1177, 4417.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O3","Frequency":"7","HMP ID":"","LMP ID":"LMFA01050023"},{"Metabolite":"8-Hydroxy-7-methylguanine +3.0308573","Annotations":"8-Hydroxy-7-methylguanine [ C6 H7 N5 O2, overall=77.11, db=77.11, CAS ID=1688-85-3, METLIN ID=58348, HMP ID=HMDB06037 ]","CAS Number":"1688-85-3","ChEBI ID":"","Compound Name":"8-Hydroxy-7-methylguanine +3.0308573","Ionization mode":"+","Mass":"181.0611","Retention Time":"3.0308573","Score":"77.11","KEGG ID":"","MS1 Composite Spectrum":"(204.05, 4238.63)(182.0684, 18949.28)(183.0714, 1997.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N5 O2","Frequency":"7","HMP ID":"HMDB06037","LMP ID":""},{"Metabolite":"95.9642@0.83671427","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"95.9642@0.83671427","Ionization mode":"+","Mass":"95.9642","Retention Time":"0.83671427","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(214.9184, 6729.34)(96.9716, 4891.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"983.302@0.892","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"983.302@0.892","Ionization mode":"-","Mass":"983.302","Retention Time":"0.892","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(982.2947, 3725.11)(983.3034, 2181.04)(984.2789, 5580.83)(985.2805, 3088.04)(986.2735, 6293.98)(987.2828, 3275.71)(988.2739, 5165.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.442143","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=59.09, db=59.09, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.442143","Ionization mode":"+","Mass":"346.2355","Retention Time":"13.442143","Score":"59.09","KEGG ID":"","MS1 Composite Spectrum":"(369.2256, 3609.86)(364.2694, 4732.43)(365.2747, 1709.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"7","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-Hydroxyrisperidone -6.996571","Annotations":"9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=88.00, db=88.00, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone -6.996571","Ionization mode":"-","Mass":"486.2272","Retention Time":"6.996571","Score":"88","KEGG ID":"","MS1 Composite Spectrum":"(485.2199, 10967.35)(486.2232, 3270.58)(487.2288, 1267.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Abyssinoflavanone VI","Annotations":"Abyssinoflavanone VI [ C25 H28 O7, overall=65.85, db=65.85, Lipid ID=LMPK12140431, METLIN ID=52914 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Abyssinoflavanone VI","Ionization mode":"-","Mass":"440.1809","Retention Time":"9.454429","Score":"65.85","KEGG ID":"","MS1 Composite Spectrum":"(439.1744, 3349.91)(440.1759, 996.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 O7","Frequency":"7","HMP ID":"","LMP ID":"LMPK12140431"},{"Metabolite":"Acetylenedicarboxylate -0.91028565","Annotations":"Acetylenedicarboxylate [ C4 H2 O4, overall=59.01, db=59.01, CAS ID=142-45-0, KEGG ID=C03248, METLIN ID=63238 ]","CAS Number":"142-45-0","ChEBI ID":"","Compound Name":"Acetylenedicarboxylate -0.91028565","Ionization mode":"-","Mass":"113.9929","Retention Time":"0.91028565","Score":"59.01","KEGG ID":"C03248","MS1 Composite Spectrum":"(112.9856, 45565.61)(113.9889, 1195.03)(173.0084, 1386.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylshikonin","Annotations":"Acetylshikonin [ C18 H18 O6, overall=94.38, db=94.38, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin","Ionization mode":"+","Mass":"330.1106","Retention Time":"6.145571","Score":"94.38","KEGG ID":"C17413","MS1 Composite Spectrum":"(353.0998, 6002.61)(354.1017, 1571.9)(348.1445, 24155.8)(349.149, 5332.94)(350.1531, 1211.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"AF-2 -1.609","Annotations":"AF-2 [ C11 H8 N2 O5, overall=64.78, db=64.78, CAS ID=3688-53-7, KEGG ID=C19558, METLIN ID=73228 ]","CAS Number":"3688-53-7","ChEBI ID":"","Compound Name":"AF-2 -1.609","Ionization mode":"-","Mass":"248.0464","Retention Time":"1.609","Score":"64.78","KEGG ID":"C19558","MS1 Composite Spectrum":"(247.0389, 31777.7)(248.0369, 4551.89)(249.037, 1925.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 N2 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Allopumiliotoxin 267A","Annotations":"Allopumiliotoxin 267A [ C16 H29 N O2, overall=43.92, db=43.92, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ]","CAS Number":"73376-38-2","ChEBI ID":"","Compound Name":"Allopumiliotoxin 267A","Ionization mode":"+","Mass":"267.2224","Retention Time":"10.2181425","Score":"43.92","KEGG ID":"C20034","MS1 Composite Spectrum":"(290.2131, 2162.34)(268.2281, 2649.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Alpha-D-Fucose","Annotations":"Alpha-D-Fucose [ C6 H12 O5, overall=84.81, db=84.81, CAS ID=3615-37-0, METLIN ID=24062 ]","CAS Number":"3615-37-0","ChEBI ID":"","Compound Name":"Alpha-D-Fucose","Ionization mode":"+","Mass":"164.0694","Retention Time":"1.146","Score":"84.81","KEGG ID":"","MS1 Composite Spectrum":"(187.0582, 20835.19)(188.0625, 1513.66)(351.1262, 3958.93)(165.075, 2262.35)(182.1023, 5298.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Amidithion","Annotations":"Amidithion [ C7 H16 N O4 P S2, overall=47.40, db=47.40, CAS ID=919-76-6, KEGG ID=C18963, METLIN ID=72722 ]","CAS Number":"919-76-6","ChEBI ID":"","Compound Name":"Amidithion","Ionization mode":"-","Mass":"273.0305","Retention Time":"0.96114284","Score":"47.4","KEGG ID":"C18963","MS1 Composite Spectrum":"(272.0226, 2162.66)(332.0433, 4767.83)(318.0238, 5402.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N O4 P S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Amobarbital","Annotations":"Amobarbital [ C11 H18 N2 O3, overall=63.94, db=63.94, CAS ID=57-43-2, KEGG ID=C07536, METLIN ID=66671 ]","CAS Number":"57-43-2","ChEBI ID":"","Compound Name":"Amobarbital","Ionization mode":"+","Mass":"226.1315","Retention Time":"1.2072858","Score":"63.94","KEGG ID":"C07536","MS1 Composite Spectrum":"(227.1397, 6902.85)(228.1419, 1750.49)(244.1653, 5224.82)(245.1612, 1680.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Anastrozole","Annotations":"Anastrozole [ C17 H19 N5, overall=38.77, db=38.77, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ]","CAS Number":"120511-73-1","ChEBI ID":"","Compound Name":"Anastrozole","Ionization mode":"+","Mass":"293.1609","Retention Time":"5.385429","Score":"38.77","KEGG ID":"C08159","MS1 Composite Spectrum":"(609.3107, 2257.32)(294.1688, 6632.13)(311.1941, 20868.03)(312.1978, 2260.98)(587.3272, 6081.33)(588.3296, 1995.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Anthranilic acid +0.9837142","Annotations":"Anthranilic acid [ C7 H7 N O2, overall=47.60, db=47.60, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ]","CAS Number":"118-92-3","ChEBI ID":"","Compound Name":"Anthranilic acid +0.9837142","Ionization mode":"+","Mass":"115.0651","Retention Time":"0.9837142","Score":"47.6","KEGG ID":"C00108","MS1 Composite Spectrum":"(138.0549, 11400.0)(253.1176, 3225.37)(116.0706, 5104.72)(133.0994, 3123.05)(231.1391, 1238.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Arbutin -1.3859999","Annotations":"Arbutin [ C12 H16 O7, overall=42.54, db=42.54, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ]","CAS Number":"497-76-7","ChEBI ID":"","Compound Name":"Arbutin -1.3859999","Ionization mode":"-","Mass":"272.089","Retention Time":"1.3859999","Score":"42.54","KEGG ID":"C06186","MS1 Composite Spectrum":"(271.082, 12207.75)(272.0825, 3804.96)(273.0765, 1850.04)(331.1024, 9453.48)(332.1049, 1996.72)(333.1014, 902.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Auramine -10.970857","Annotations":"Auramine [ C17 H21 N3, overall=42.38, db=42.38, CAS ID=492-80-8, KEGG ID=C19193, METLIN ID=72921 ]","CAS Number":"492-80-8","ChEBI ID":"","Compound Name":"Auramine -10.970857","Ionization mode":"-","Mass":"327.1939","Retention Time":"10.970857","Score":"42.38","KEGG ID":"C19193","MS1 Composite Spectrum":"(326.1866, 8434.58)(327.1839, 2472.56)(328.179, 853.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Aureothin","Annotations":"Aureothin [ C22 H23 N O6, overall=78.41, db=78.41, CAS ID=2825-00-5, KEGG ID=C15689, METLIN ID=71024 ]","CAS Number":"2825-00-5","ChEBI ID":"","Compound Name":"Aureothin","Ionization mode":"-","Mass":"397.152","Retention Time":"10.409571","Score":"78.41","KEGG ID":"C15689","MS1 Composite Spectrum":"(396.1441, 2869.94)(397.1483, 762.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H23 N O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Balfourodine","Annotations":"Balfourodine [ C16 H19 N O4, overall=54.73, db=54.73, CAS ID=484-61-7, KEGG ID=C10647, METLIN ID=68462 ]","CAS Number":"484-61-7","ChEBI ID":"","Compound Name":"Balfourodine","Ionization mode":"+","Mass":"289.1287","Retention Time":"1.6209999","Score":"54.73","KEGG ID":"C10647","MS1 Composite Spectrum":"(312.1171, 1624.61)(290.136, 24873.31)(291.1419, 5112.75)(292.1456, 3685.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Benzofuran","Annotations":"Benzofuran [ C8 H6 O, overall=67.00, db=67.00, CAS ID=271-89-6, KEGG ID=C14512, METLIN ID=70116 ]","CAS Number":"271-89-6","ChEBI ID":"","Compound Name":"Benzofuran","Ionization mode":"+","Mass":"118.042","Retention Time":"1.6325713","Score":"67","KEGG ID":"C14512","MS1 Composite Spectrum":"(119.0496, 2866.52)(136.0758, 14031.93)(137.0773, 2505.58)(237.0878, 3821.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +3.6974285","Annotations":"Bestatin [ C16 H24 N2 O4, overall=98.21, db=98.21, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +3.6974285","Ionization mode":"+","Mass":"308.1743","Retention Time":"3.6974285","Score":"98.21","KEGG ID":"C00732","MS1 Composite Spectrum":"(309.1816, 307577.9)(310.1843, 58699.33)(311.1866, 7291.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +4.8338575","Annotations":"Bestatin [ C16 H24 N2 O4, overall=82.35, db=82.35, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +4.8338575","Ionization mode":"+","Mass":"308.174","Retention Time":"4.8338575","Score":"82.35","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.164, 1947.34)(309.1814, 15641.59)(310.1847, 3796.65)(311.1826, 1349.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.34","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=88.80, db=88.80, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.34","Ionization mode":"+","Mass":"608.3207","Retention Time":"7.34","Score":"88.8","KEGG ID":"","MS1 Composite Spectrum":"(631.3096, 2799.9)(632.3133, 1138.59)(609.328, 12637.94)(610.332, 4918.94)(611.3376, 1882.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital","Annotations":"butalbital [ C11 H16 N2 O3, overall=85.02, db=85.02, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital","Ionization mode":"+","Mass":"224.1171","Retention Time":"4.0247145","Score":"85.02","KEGG ID":"","MS1 Composite Spectrum":"(225.124, 24033.25)(226.127, 4188.9)(227.1307, 1808.67)(242.1507, 1814.48)(449.2462, 1338.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 N3 O5 S2 -0.6907143","Annotations":"[ C10 H2 N3 O5 S2, overall=45.88, db=0.00, mfg=91.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N3 O5 S2 -0.6907143","Ionization mode":"-","Mass":"307.9441","Retention Time":"0.6907143","Score":"45.88","KEGG ID":"","MS1 Composite Spectrum":"(306.9369, 24343.76)(307.9373, 2889.2)(308.9356, 2039.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N3 O5 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H23 N3 O","Annotations":"[ C10 H23 N3 O, overall=42.67, db=0.00, mfg=85.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H23 N3 O","Ionization mode":"+","Mass":"201.1848","Retention Time":"1.177","Score":"42.67","KEGG ID":"","MS1 Composite Spectrum":"(202.1921, 53266.37)(203.195, 6572.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H23 N3 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 N3 O6 S3 -0.7497143","Annotations":"[ C10 H4 N3 O6 S3, overall=44.20, db=0.00, mfg=88.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 N3 O6 S3 -0.7497143","Ionization mode":"-","Mass":"357.9258","Retention Time":"0.7497143","Score":"44.2","KEGG ID":"","MS1 Composite Spectrum":"(356.9191, 5219.04)(357.919, 952.64)(358.9184, 859.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 N3 O6 S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H10 N4 O","Annotations":"[ C11 H10 N4 O, overall=42.53, db=0.00, mfg=85.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H10 N4 O","Ionization mode":"+","Mass":"214.0848","Retention Time":"4.618428","Score":"42.53","KEGG ID":"","MS1 Composite Spectrum":"(197.0797, 1555.94)(237.0739, 23379.01)(238.0769, 2989.03)(215.092, 18131.18)(216.0962, 2266.16)(232.1186, 37536.14)(233.1231, 4503.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N4 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H11 N2 O","Annotations":"[ C11 H11 N2 O, overall=33.80, db=0.00, mfg=67.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H11 N2 O","Ionization mode":"+","Mass":"187.0886","Retention Time":"1.364143","Score":"33.8","KEGG ID":"","MS1 Composite Spectrum":"(210.0784, 6500.14)(188.0957, 13360.17)(189.0928, 2590.83)(375.1799, 1695.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N2 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H11 N5 O","Annotations":"[ C11 H11 N5 O, overall=38.72, db=0.00, mfg=77.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H11 N5 O","Ionization mode":"+","Mass":"229.0952","Retention Time":"3.6684287","Score":"38.72","KEGG ID":"","MS1 Composite Spectrum":"(212.0933, 1236.12)(252.0881, 3849.69)(230.1027, 11163.16)(231.1134, 1694.42)(247.1285, 18461.91)(248.1408, 3114.79)(459.1898, 1750.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H11 N5 O +3.0294287","Annotations":"[ C11 H11 N5 O, overall=40.31, db=0.00, mfg=80.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H11 N5 O +3.0294287","Ionization mode":"+","Mass":"229.0963","Retention Time":"3.0294287","Score":"40.31","KEGG ID":"","MS1 Composite Spectrum":"(252.0876, 4761.82)(230.104, 20872.51)(231.104, 3068.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H24 O8","Annotations":"[ C12 H24 O8, overall=48.66, db=0.00, mfg=97.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H24 O8","Ionization mode":"+","Mass":"296.1473","Retention Time":"3.3432858","Score":"48.66","KEGG ID":"","MS1 Composite Spectrum":"(319.1363, 26321.42)(320.1405, 2126.65)(321.1462, 1165.62)(297.1545, 24699.3)(298.1572, 4946.24)(299.1626, 838.47)(314.1813, 53802.57)(315.184, 8737.03)(316.1861, 2253.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O8","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H7 Cl N O10 S4","Annotations":"[ C12 H7 Cl N O10 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H7 Cl N O10 S4","Ionization mode":"+","Mass":"487.8646","Retention Time":"0.8818572","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(510.8513, 3424.48)(488.8714, 27771.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H7 Cl N O10 S4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H35 N8 O9","Annotations":"[ C13 H35 N8 O9, overall=48.58, db=0.00, mfg=97.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H35 N8 O9","Ionization mode":"+","Mass":"447.2525","Retention Time":"6.104714","Score":"48.58","KEGG ID":"","MS1 Composite Spectrum":"(465.2863, 140996.08)(466.2889, 22122.93)(467.2906, 1603.07)(912.5371, 17140.66)(913.54, 8187.53)(914.5442, 2700.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H35 N8 O9","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H37 N16 O2 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1415.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H67 N18","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H39 Cl N2 O7","Annotations":"[ C36 H39 Cl N2 O7, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H39 Cl N2 O7","Ionization mode":"+","Mass":"646.2457","Retention Time":"9.242","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(669.2338, 1274.38)(647.254, 4485.24)(648.2563, 2260.53)(649.2655, 3960.23)(650.2746, 1037.94)(651.2825, 4469.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H39 Cl N2 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H75 N O19","Annotations":"[ C36 H75 N O19, overall=45.40, db=0.00, mfg=90.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H75 N O19","Ionization mode":"+","Mass":"825.494","Retention Time":"6.6101427","Score":"45.4","KEGG ID":"","MS1 Composite Spectrum":"(826.5013, 20779.42)(827.5042, 6912.7)(828.5075, 1247.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H75 N O19","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H71 N O7","Annotations":"[ C37 H71 N O7, overall=23.78, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H71 N O7","Ionization mode":"-","Mass":"641.5246","Retention Time":"0.89257145","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(1328.0435, 2096.75)(1329.0519, 1556.53)(1330.0394, 2069.82)(640.5173, 5682.45)(641.525, 1251.63)(642.5102, 4343.94)(700.5371, 2566.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H71 N O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H75 Cl O7 S2","Annotations":"[ C38 H75 Cl O7 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H75 Cl O7 S2","Ionization mode":"-","Mass":"742.4705","Retention Time":"0.89285713","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(741.457, 3275.7)(787.4701, 6720.52)(788.495, 2670.38)(789.4676, 8337.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H75 Cl O7 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H3 Cl3 N O4 S4","Annotations":"[ C4 H3 Cl3 N O4 S4, overall=22.46, db=0.00, mfg=44.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H3 Cl3 N O4 S4","Ionization mode":"-","Mass":"361.801","Retention Time":"0.88228565","Score":"22.46","KEGG ID":"","MS1 Composite Spectrum":"(782.6123, 3291.96)(360.7928, 3558.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H3 Cl3 N O4 S4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H62 N11 O","Annotations":"[ C41 H62 N11 O, overall=34.22, db=0.00, mfg=68.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H62 N11 O","Ionization mode":"+","Mass":"724.5142","Retention Time":"14.340285","Score":"34.22","KEGG ID":"","MS1 Composite Spectrum":"(725.5214, 3710.63)(726.5233, 1833.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H62 N11 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H69 N4 S","Annotations":"[ C42 H69 N4 S, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H69 N4 S","Ionization mode":"+","Mass":"661.5225","Retention Time":"0.8998571","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(662.5317, 7095.19)(1324.0461, 4865.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H69 N4 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H77 N19","Annotations":"[ C43 H77 N19, overall=31.59, db=0.00, mfg=63.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H77 N19","Ionization mode":"+","Mass":"859.6598","Retention Time":"14.613572","Score":"31.59","KEGG ID":"","MS1 Composite Spectrum":"(860.6675, 2630.38)(861.6709, 1622.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H77 N19","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H59 N8 O S","Annotations":"[ C45 H59 N8 O S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H59 N8 O S","Ionization mode":"+","Mass":"759.4543","Retention Time":"0.9022857","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(782.4424, 32762.9)(777.4874, 19757.58)(778.5094, 6117.31)(779.4837, 16762.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H59 N8 O S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H66 Cl N2 O2 S3","Annotations":"[ C48 H66 Cl N2 O2 S3, overall=36.21, db=0.00, mfg=72.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H66 Cl N2 O2 S3","Ionization mode":"-","Mass":"833.3949","Retention Time":"0.8908571","Score":"36.21","KEGG ID":"","MS1 Composite Spectrum":"(832.3876, 6701.97)(833.3886, 4660.3)(834.3904, 4656.44)(835.3934, 2166.01)(836.3957, 3002.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H66 Cl N2 O2 S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H13 N O3","Annotations":"[ C5 H13 N O3, overall=43.83, db=0.00, mfg=87.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H13 N O3","Ionization mode":"+","Mass":"135.0894","Retention Time":"0.9325714","Score":"43.83","KEGG ID":"","MS1 Composite Spectrum":"(118.086, 2732.67)(293.17, 5404.13)(294.1705, 1640.77)(136.0968, 29223.86)(137.1003, 1708.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H3 Cl3 O2 S5","Annotations":"[ C5 H3 Cl3 O2 S5, overall=18.01, db=0.00, mfg=36.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H3 Cl3 O2 S5","Ionization mode":"+","Mass":"359.7774","Retention Time":"0.8941429","Score":"18.01","KEGG ID":"","MS1 Composite Spectrum":"(382.7668, 30300.32)(742.5464, 4608.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H3 Cl3 O2 S5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H5 Cl3 O3 S3","Annotations":"[ C5 H5 Cl3 O3 S3, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H5 Cl3 O3 S3","Ionization mode":"+","Mass":"313.8427","Retention Time":"0.8908571","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(336.8332, 16153.5)(650.6693, 6977.62)(314.854, 2684.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 Cl3 O3 S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H9 O S3","Annotations":"[ C5 H9 O S3, overall=23.66, db=0.00, mfg=47.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H9 O S3","Ionization mode":"+","Mass":"180.9818","Retention Time":"0.8385714","Score":"23.66","KEGG ID":"","MS1 Composite Spectrum":"(384.952, 2481.44)(181.9891, 17586.84)(182.9865, 5544.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 O S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C51 H73 N11 O7","Annotations":"[ C51 H73 N11 O7, overall=47.55, db=0.00, mfg=95.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C51 H73 N11 O7","Ionization mode":"+","Mass":"951.5701","Retention Time":"12.398572","Score":"47.55","KEGG ID":"","MS1 Composite Spectrum":"(952.5766, 8689.66)(953.5804, 5311.62)(954.5848, 1865.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H73 N11 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C52 H71 N18 O3","Annotations":"[ C52 H71 N18 O3, overall=46.45, db=0.00, mfg=92.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C52 H71 N18 O3","Ionization mode":"+","Mass":"995.5967","Retention Time":"12.398143","Score":"46.45","KEGG ID":"","MS1 Composite Spectrum":"(996.6019, 7284.23)(997.6055, 4918.79)(998.6082, 1931.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H71 N18 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H Cl N O2","Annotations":"[ C6 H Cl N O2, overall=23.53, db=0.00, mfg=47.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H Cl N O2","Ionization mode":"+","Mass":"153.9705","Retention Time":"0.83685714","Score":"23.53","KEGG ID":"","MS1 Composite Spectrum":"(330.9288, 1986.05)(154.9778, 108301.96)(155.9752, 42985.28)(156.9772, 3729.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H Cl N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H13 N2 S2","Annotations":"[ C6 H13 N2 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H13 N2 S2","Ionization mode":"+","Mass":"177.0521","Retention Time":"0.88742864","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(200.0414, 34371.93)(178.0593, 10488.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N2 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 N2 O3 S","Annotations":"[ C6 H2 N2 O3 S, overall=38.82, db=0.00, mfg=77.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 N2 O3 S","Ionization mode":"-","Mass":"181.9801","Retention Time":"0.8711428","Score":"38.82","KEGG ID":"","MS1 Composite Spectrum":"(180.9727, 33611.47)(181.9764, 1233.86)(182.9766, 853.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 N2 O3 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H5 Cl3 O3 S5","Annotations":"[ C6 H5 Cl3 O3 S5, overall=23.27, db=0.00, mfg=46.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H5 Cl3 O3 S5","Ionization mode":"+","Mass":"389.7917","Retention Time":"0.8942857","Score":"23.27","KEGG ID":"","MS1 Composite Spectrum":"(390.7987, 26861.47)(780.5898, 7693.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 Cl3 O3 S5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H5 O3 S","Annotations":"[ C6 H5 O3 S, overall=23.77, db=0.00, mfg=47.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H5 O3 S","Ionization mode":"+","Mass":"156.9959","Retention Time":"0.8161429","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(158.0031, 24232.21)(175.0294, 7317.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 O3 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H10 N2 O2 +3.1648571","Annotations":"[ C7 H10 N2 O2, overall=44.67, db=0.00, mfg=89.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H10 N2 O2 +3.1648571","Ionization mode":"+","Mass":"154.0746","Retention Time":"3.1648571","Score":"44.67","KEGG ID":"","MS1 Composite Spectrum":"(177.0641, 15848.47)(178.0669, 1794.69)(155.0818, 28838.04)(156.0852, 2783.07)(157.0881, 1678.27)(172.1069, 2881.41)(326.1813, 8080.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H18 Cl2 N6 O2","Annotations":"[ C7 H18 Cl2 N6 O2, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H18 Cl2 N6 O2","Ionization mode":"+","Mass":"288.0855","Retention Time":"3.6941428","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(311.0741, 4829.59)(306.1207, 3558.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H18 Cl2 N6 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H6 Cl2 N4 O3 S5","Annotations":"[ C7 H6 Cl2 N4 O3 S5, overall=38.86, db=0.00, mfg=77.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H6 Cl2 N4 O3 S5","Ionization mode":"-","Mass":"423.8422","Retention Time":"0.8780001","Score":"38.86","KEGG ID":"","MS1 Composite Spectrum":"(422.8348, 24014.62)(423.8376, 1243.23)(424.8324, 22594.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2 N4 O3 S5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H18 N10 O4","Annotations":"[ C8 H18 N10 O4, overall=46.91, db=0.00, mfg=93.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H18 N10 O4","Ionization mode":"+","Mass":"318.1503","Retention Time":"0.9347143","Score":"46.91","KEGG ID":"","MS1 Composite Spectrum":"(319.1576, 257484.06)(320.16, 41061.23)(321.1622, 7909.12)(322.1591, 1027.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N10 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 Cl2 O S5","Annotations":"[ C8 H4 Cl2 O S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 Cl2 O S5","Ionization mode":"-","Mass":"345.8262","Retention Time":"0.8817143","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(750.6624, 4129.26)(344.8193, 16052.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 Cl2 O S5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H19 N O3","Annotations":"[ C9 H19 N O3, overall=48.64, db=0.00, mfg=97.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H19 N O3","Ionization mode":"+","Mass":"189.1372","Retention Time":"1.174","Score":"48.64","KEGG ID":"","MS1 Composite Spectrum":"(212.1279, 13237.85)(190.1445, 139013.69)(191.1477, 15427.53)(192.1491, 1675.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=43.22, db=43.22, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa","Ionization mode":"+","Mass":"226.0962","Retention Time":"1.3982857","Score":"43.22","KEGG ID":"C07562","MS1 Composite Spectrum":"(209.0937, 3615.57)(227.103, 19256.23)(244.1302, 62192.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa +3.242","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=70.50, db=70.50, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa +3.242","Ionization mode":"+","Mass":"226.0966","Retention Time":"3.242","Score":"70.5","KEGG ID":"C07562","MS1 Composite Spectrum":"(249.0854, 3387.92)(227.103, 12982.46)(228.1064, 2716.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=92.36, db=92.36, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594","Ionization mode":"-","Mass":"488.2422","Retention Time":"5.7262855","Score":"92.36","KEGG ID":"","MS1 Composite Spectrum":"(487.2351, 9869.04)(488.2385, 2891.25)(489.236, 780.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Chloraminophenamide","Annotations":"Chloraminophenamide [ C6 H8 Cl N3 O4 S2, overall=75.03, db=75.03, CAS ID=121-30-2, KEGG ID=C07460, METLIN ID=66651 ]","CAS Number":"121-30-2","ChEBI ID":"","Compound Name":"Chloraminophenamide","Ionization mode":"-","Mass":"344.9825","Retention Time":"3.663143","Score":"75.03","KEGG ID":"C07460","MS1 Composite Spectrum":"(343.9756, 8309.82)(344.9783, 1298.76)(345.9733, 4477.07)(346.9764, 860.07)(347.9717, 634.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 Cl N3 O4 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"D-(+)-Cellobiose","Annotations":"D-(+)-Cellobiose [ C12 H22 O11, overall=77.97, db=77.97, CAS ID=528-50-7, KEGG ID=, METLIN ID=5118, HMP ID=HMDB00055 ]","CAS Number":"528-50-7","ChEBI ID":"","Compound Name":"D-(+)-Cellobiose","Ionization mode":"+","Mass":"364.0983","Retention Time":"1.0381429","Score":"77.97","KEGG ID":"","MS1 Composite Spectrum":"(365.1059, 20645.94)(366.1121, 3301.51)(367.1204, 1223.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"7","HMP ID":"HMDB00055","LMP ID":""},{"Metabolite":"Debrisoquine","Annotations":"Debrisoquine [ C10 H13 N3, overall=45.26, db=45.26, CAS ID=1131-64-2, KEGG ID=C13650, METLIN ID=58453, HMP ID=HMDB06543 ]","CAS Number":"1131-64-2","ChEBI ID":"","Compound Name":"Debrisoquine","Ionization mode":"+","Mass":"192.1378","Retention Time":"5.011571","Score":"45.26","KEGG ID":"C13650","MS1 Composite Spectrum":"(215.1286, 2057.85)(193.1441, 15412.11)(210.1703, 5972.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3","Frequency":"7","HMP ID":"HMDB06543","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin -9.205714","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=93.43, db=93.43, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin -9.205714","Ionization mode":"-","Mass":"592.3243","Retention Time":"9.205714","Score":"93.43","KEGG ID":"C05148","MS1 Composite Spectrum":"(1183.644, 6614.89)(1184.648, 4931.79)(1185.6559, 4586.38)(1186.6619, 2408.63)(591.317, 23456.97)(592.3204, 9520.19)(593.3264, 2275.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxythymidine triphosphate (dTTP)","Annotations":"Deoxythymidine triphosphate (dTTP) [ C10 H17 N2 O14 P3, overall=46.62, db=46.62, CAS ID=365-08-2, KEGG ID=C00459, METLIN ID=3577 ]","CAS Number":"365-08-2","ChEBI ID":"","Compound Name":"Deoxythymidine triphosphate (dTTP)","Ionization mode":"-","Mass":"542.0126","Retention Time":"5.029143","Score":"46.62","KEGG ID":"C00459","MS1 Composite Spectrum":"(541.0047, 5278.62)(542.0086, 1014.43)(543.0024, 4407.63)(544.0022, 948.57)(544.9986, 1352.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N2 O14 P3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylpirenzepine","Annotations":"Desmethylpirenzepine [ C18 H19 N5 O2, overall=88.72, db=88.72, CAS ID=63257-31-8, METLIN ID=1975 ]","CAS Number":"63257-31-8","ChEBI ID":"","Compound Name":"Desmethylpirenzepine","Ionization mode":"+","Mass":"337.1525","Retention Time":"6.435","Score":"88.72","KEGG ID":"","MS1 Composite Spectrum":"(360.1418, 11212.05)(361.1456, 2545.82)(338.1598, 32131.84)(339.1646, 6725.42)(340.1734, 1343.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +5.8594284","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=82.79, db=82.79, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +5.8594284","Ionization mode":"+","Mass":"324.1689","Retention Time":"5.8594284","Score":"82.79","KEGG ID":"","MS1 Composite Spectrum":"(347.1582, 11270.36)(671.3226, 2378.71)(325.1762, 29204.0)(326.1802, 5900.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylcarbazide +9.222143","Annotations":"Diphenylcarbazide [ C13 H14 N4 O, overall=46.41, db=46.41, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ]","CAS Number":"140-22-7","ChEBI ID":"","Compound Name":"Diphenylcarbazide +9.222143","Ionization mode":"+","Mass":"242.1161","Retention Time":"9.222143","Score":"46.41","KEGG ID":"C11232","MS1 Composite Spectrum":"(243.1235, 2534.13)(260.1498, 2191.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"DMPO +1.3947142","Annotations":"DMPO [ C6 H11 N O, overall=86.98, db=86.98, CAS ID=3317-61-1, METLIN ID=64638 ]","CAS Number":"3317-61-1","ChEBI ID":"","Compound Name":"DMPO +1.3947142","Ionization mode":"+","Mass":"113.0841","Retention Time":"1.3947142","Score":"86.98","KEGG ID":"","MS1 Composite Spectrum":"(114.0912, 33764.69)(115.0947, 2804.51)(131.1179, 24087.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"dTDP-D-glucuronate","Annotations":"dTDP-D-glucuronate [ C16 H24 N2 O17 P2, overall=55.01, db=55.01, KEGG ID=C06017, METLIN ID=66343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dTDP-D-glucuronate","Ionization mode":"+","Mass":"600.0325","Retention Time":"6.639","Score":"55.01","KEGG ID":"C06017","MS1 Composite Spectrum":"(601.0398, 66189.61)(602.0429, 13275.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O17 P2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Dyphylline","Annotations":"Dyphylline [ C10 H14 N4 O4, overall=97.58, db=97.58, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ]","CAS Number":"479-18-5","ChEBI ID":"","Compound Name":"Dyphylline","Ionization mode":"+","Mass":"276.0828","Retention Time":"1.0774285","Score":"97.58","KEGG ID":"C07819","MS1 Composite Spectrum":"(277.0901, 48179.91)(278.0935, 5918.7)(279.0971, 1218.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Echitovenine","Annotations":"Echitovenine [ C23 H28 N2 O4, overall=81.03, db=81.03, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Echitovenine","Ionization mode":"+","Mass":"396.2051","Retention Time":"7.5175714","Score":"81.03","KEGG ID":"C11784","MS1 Composite Spectrum":"(419.1945, 8623.05)(420.1975, 2408.79)(397.2126, 15163.22)(398.2155, 4322.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"EPA (d5)","Annotations":"EPA (d5) [ C20 H25 D5 O2, overall=57.09, db=57.09, Lipid ID=LMFA01030761, KEGG ID=C06428, METLIN ID=45772 ]","CAS Number":"","ChEBI ID":"","Compound Name":"EPA (d5)","Ionization mode":"+","Mass":"329.2382","Retention Time":"12.4775715","Score":"57.09","KEGG ID":"C06428","MS1 Composite Spectrum":"(330.2446, 4891.26)(331.2465, 1928.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 D5 O2","Frequency":"7","HMP ID":"","LMP ID":"LMFA01030761"},{"Metabolite":"Erosone","Annotations":"Erosone [ C20 H16 O6, overall=68.13, db=68.13, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone","Ionization mode":"-","Mass":"352.0929","Retention Time":"1.3882856","Score":"68.13","KEGG ID":"","MS1 Composite Spectrum":"(351.0856, 12558.15)(352.0876, 1738.94)(353.0943, 1112.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"7","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Ethadione +3.3974285","Annotations":"Ethadione [ C7 H11 N O3, overall=85.28, db=85.28, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ]","CAS Number":"520-77-4","ChEBI ID":"","Compound Name":"Ethadione +3.3974285","Ionization mode":"+","Mass":"157.0744","Retention Time":"3.3974285","Score":"85.28","KEGG ID":"C17724","MS1 Composite Spectrum":"(140.0709, 1389.86)(180.0646, 1923.6)(158.0817, 68440.56)(159.0853, 6112.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Ala","Annotations":"Gln Pro Ala [ C13 H22 N4 O5, overall=94.87, db=94.87, METLIN ID=23300 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Ala","Ionization mode":"+","Mass":"314.1581","Retention Time":"3.0368571","Score":"94.87","KEGG ID":"","MS1 Composite Spectrum":"(337.1473, 137439.75)(338.1508, 19423.0)(339.1543, 5389.33)(315.1654, 83329.0)(316.1687, 11695.31)(317.1758, 3919.13)(332.1912, 2569.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Graphinone +9.247428","Annotations":"Graphinone [ C16 H24 O5, overall=92.84, db=92.84, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone +9.247428","Ionization mode":"+","Mass":"296.1639","Retention Time":"9.247428","Score":"92.84","KEGG ID":"C09674","MS1 Composite Spectrum":"(279.1578, 1185.7)(615.3154, 52026.29)(616.3182, 19786.44)(617.3213, 4435.38)(297.1708, 24860.03)(298.1771, 3298.6)(299.184, 443.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Halaminol A +12.585856","Annotations":"Halaminol A [ C14 H29 N O, overall=82.54, db=82.54, Lipid ID=LMSP01080034, METLIN ID=53934 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Halaminol A +12.585856","Ionization mode":"+","Mass":"227.2256","Retention Time":"12.585856","Score":"82.54","KEGG ID":"","MS1 Composite Spectrum":"(228.2327, 12436.42)(229.2347, 2286.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O","Frequency":"7","HMP ID":"","LMP ID":"LMSP01080034"},{"Metabolite":"Hippuristanolide -6.9550004","Annotations":"Hippuristanolide [ C30 H44 O6, overall=80.62, db=80.62, Lipid ID=LMST01090006, METLIN ID=84249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hippuristanolide -6.9550004","Ionization mode":"-","Mass":"546.3188","Retention Time":"6.9550004","Score":"80.62","KEGG ID":"","MS1 Composite Spectrum":"(545.3116, 11903.18)(546.3147, 4122.64)(547.3223, 2038.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O6","Frequency":"7","HMP ID":"","LMP ID":"LMST01090006"},{"Metabolite":"His Lys Cys","Annotations":"His Lys Cys [ C15 H26 N6 O4 S, overall=94.68, db=94.68, METLIN ID=17560 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys Cys","Ionization mode":"-","Mass":"446.1957","Retention Time":"6.607285","Score":"94.68","KEGG ID":"","MS1 Composite Spectrum":"(445.1884, 12549.36)(446.1919, 2947.49)(447.1886, 1125.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N6 O4 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Histidylproline diketopiperazine","Annotations":"Histidylproline diketopiperazine [ C12 H16 N4 O2, overall=46.39, db=46.39, CAS ID=53109-32-3, METLIN ID=58084, HMP ID=HMDB02053 ]","CAS Number":"53109-32-3","ChEBI ID":"","Compound Name":"Histidylproline diketopiperazine","Ionization mode":"+","Mass":"248.1268","Retention Time":"5.2741427","Score":"46.39","KEGG ID":"","MS1 Composite Spectrum":"(271.116, 5241.31)(266.1606, 3029.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N4 O2","Frequency":"7","HMP ID":"HMDB02053","LMP ID":""},{"Metabolite":"Homaline","Annotations":"Homaline [ C30 H42 N4 O2, overall=55.03, db=55.03, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ]","CAS Number":"20410-93-9","ChEBI ID":"","Compound Name":"Homaline","Ionization mode":"+","Mass":"512.3137","Retention Time":"6.3937144","Score":"55.03","KEGG ID":"C10599","MS1 Composite Spectrum":"(513.3215, 116030.11)(514.3234, 6038.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Icariside II","Annotations":"Icariside II [ C27 H30 O10, overall=99.42, db=99.42, Lipid ID=LMPK12112003, METLIN ID=50419 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Icariside II","Ionization mode":"+","Mass":"531.21","Retention Time":"5.0168567","Score":"99.42","KEGG ID":"","MS1 Composite Spectrum":"(532.2179, 129055.68)(533.2208, 38568.28)(534.2247, 8125.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O10","Frequency":"7","HMP ID":"","LMP ID":"LMPK12112003"},{"Metabolite":"Imidazoleacetic acid +1.0292857","Annotations":"Imidazoleacetic acid [ C5 H6 N2 O2, overall=87.61, db=87.61, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ]","CAS Number":"645-65-8","ChEBI ID":"","Compound Name":"Imidazoleacetic acid +1.0292857","Ionization mode":"+","Mass":"126.043","Retention Time":"1.0292857","Score":"87.61","KEGG ID":"C02835","MS1 Composite Spectrum":"(275.0744, 9827.12)(127.0503, 34982.38)(128.053, 2480.42)(270.1184, 1629.15)(253.091, 2286.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"7","HMP ID":"HMDB02024","LMP ID":""},{"Metabolite":"Isocaespitol","Annotations":"Isocaespitol [ C15 H25 Br2 Cl O2, overall=62.44, db=62.44, CAS ID=53915-39-2, KEGG ID=C17112, METLIN ID=71571 ]","CAS Number":"53915-39-2","ChEBI ID":"","Compound Name":"Isocaespitol","Ionization mode":"-","Mass":"475.9978","Retention Time":"5.029286","Score":"62.44","KEGG ID":"C17112","MS1 Composite Spectrum":"(474.9907, 3470.59)(475.9913, 1503.77)(476.9871, 5197.58)(477.9886, 1200.05)(478.9785, 3035.34)(456.9804, 1062.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 Br2 Cl O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Istamycin AO +5.4799995","Annotations":"Istamycin AO [ C13 H27 N3 O7, overall=72.84, db=72.84, KEGG ID=C17982, METLIN ID=71978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin AO +5.4799995","Ionization mode":"+","Mass":"337.1862","Retention Time":"5.4799995","Score":"72.84","KEGG ID":"C17982","MS1 Composite Spectrum":"(338.1949, 1670.0)(355.2208, 23464.21)(356.2231, 3160.69)(692.4052, 19490.1)(693.4092, 6899.35)(694.413, 2366.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H27 N3 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +8.945572","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=89.32, db=89.32, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +8.945572","Ionization mode":"+","Mass":"590.3107","Retention Time":"8.945572","Score":"89.32","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.3003, 7911.42)(614.304, 3864.11)(591.317, 12965.12)(592.3213, 5642.56)(593.3276, 1577.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"7","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Kukoamine D +6.202714","Annotations":"Kukoamine D [ C28 H42 N4 O6, overall=72.12, db=72.12, KEGG ID=C17618, METLIN ID=71821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kukoamine D +6.202714","Ionization mode":"+","Mass":"547.3391","Retention Time":"6.202714","Score":"72.12","KEGG ID":"C17618","MS1 Composite Spectrum":"(548.3464, 100891.42)(549.3494, 19492.68)(550.3525, 1527.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N4 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- +1.1217144","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.83, db=87.83, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- +1.1217144","Ionization mode":"+","Mass":"131.0947","Retention Time":"1.1217144","Score":"87.83","KEGG ID":"","MS1 Composite Spectrum":"(154.0832, 2339.75)(132.1019, 55407.29)(133.1049, 3656.63)(263.1973, 30641.9)(264.2006, 4829.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Leucyl-leucine","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=97.84, db=97.84, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ]","CAS Number":"2883-36-5","ChEBI ID":"","Compound Name":"Leucyl-leucine","Ionization mode":"+","Mass":"244.1793","Retention Time":"4.6015716","Score":"97.84","KEGG ID":"C11332","MS1 Composite Spectrum":"(267.168, 5573.96)(245.1867, 216281.61)(246.1897, 31374.9)(247.1916, 3701.76)(489.3639, 4732.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +3.0435712","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=96.02, db=96.02, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +3.0435712","Ionization mode":"+","Mass":"195.0904","Retention Time":"3.0435712","Score":"96.02","KEGG ID":"C18622","MS1 Composite Spectrum":"(218.0802, 1345.86)(196.0977, 1055946.0)(197.1011, 121345.88)(198.1033, 12590.23)(391.1855, 2803.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Linatine","Annotations":"Linatine [ C10 H17 N3 O5, overall=69.11, db=69.11, CAS ID=10139-06-7, KEGG ID=C05939, METLIN ID=63468 ]","CAS Number":"10139-06-7","ChEBI ID":"","Compound Name":"Linatine","Ionization mode":"+","Mass":"259.1178","Retention Time":"1.3925713","Score":"69.11","KEGG ID":"C05939","MS1 Composite Spectrum":"(242.1107, 3926.34)(282.1094, 2718.13)(260.125, 93034.05)(261.1287, 13024.14)(262.13, 19494.28)(263.1234, 4026.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +3.835714","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=83.97, db=83.97, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +3.835714","Ionization mode":"+","Mass":"228.1481","Retention Time":"3.835714","Score":"83.97","KEGG ID":"","MS1 Composite Spectrum":"(229.1555, 79516.48)(230.1588, 10669.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"7","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"Lithocholate 3-O-glucuronide -7.807571","Annotations":"Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=97.73, db=97.73, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ]","CAS Number":"75239-91-7","ChEBI ID":"","Compound Name":"Lithocholate 3-O-glucuronide -7.807571","Ionization mode":"-","Mass":"612.3509","Retention Time":"7.807571","Score":"97.73","KEGG ID":"C03033","MS1 Composite Spectrum":"(611.3436, 10150.48)(612.3467, 3930.06)(613.3494, 917.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O9","Frequency":"7","HMP ID":"HMDB02513","LMP ID":""},{"Metabolite":"lithocholic acid sulfate -8.729143","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=92.03, db=92.03, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ]","CAS Number":"34669-57-3","ChEBI ID":"","Compound Name":"lithocholic acid sulfate -8.729143","Ionization mode":"-","Mass":"456.2531","Retention Time":"8.729143","Score":"92.03","KEGG ID":"","MS1 Composite Spectrum":"(455.2455, 26109.68)(456.2491, 6987.34)(457.2489, 2367.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"7","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"L-O-Methylthreonine","Annotations":"L-O-Methylthreonine [ C5 H11 N O3, overall=30.97, db=30.97, CAS ID=88642-93-7, METLIN ID=44769 ]","CAS Number":"88642-93-7","ChEBI ID":"","Compound Name":"L-O-Methylthreonine","Ionization mode":"+","Mass":"133.074","Retention Time":"1.33","Score":"30.97","KEGG ID":"","MS1 Composite Spectrum":"(116.0706, 6434.69)(156.064, 3504.73)(289.1387, 4450.02)(134.0813, 9546.84)(135.0926, 2749.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilinogen -9.237285","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=95.28, db=95.28, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen -9.237285","Ionization mode":"-","Mass":"596.3558","Retention Time":"9.237285","Score":"95.28","KEGG ID":"C05789","MS1 Composite Spectrum":"(1191.706, 1709.21)(1192.711, 1149.77)(595.3485, 81987.34)(596.3515, 32367.82)(597.3545, 6949.37)(598.3578, 788.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"LY255283 +13.733571","Annotations":"LY255283 [ C19 H28 N4 O3, overall=62.48, db=62.48, CAS ID=117690-79-6, METLIN ID=63069 ]","CAS Number":"117690-79-6","ChEBI ID":"","Compound Name":"LY255283 +13.733571","Ionization mode":"+","Mass":"377.2442","Retention Time":"13.733571","Score":"62.48","KEGG ID":"","MS1 Composite Spectrum":"(360.237, 3070.0)(378.2512, 4794.5)(379.2507, 1612.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"LysoPE(0:0/16:0)","Annotations":"LysoPE(0:0/16:0) [ C21 H44 N O7 P, overall=66.07, db=66.07, METLIN ID=62261, HMP ID=HMDB11473 ]","CAS Number":"","ChEBI ID":"","Compound Name":"LysoPE(0:0/16:0)","Ionization mode":"-","Mass":"499.2922","Retention Time":"10.590428","Score":"66.07","KEGG ID":"","MS1 Composite Spectrum":"(498.2849, 2730.82)(499.2866, 956.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H44 N O7 P","Frequency":"7","HMP ID":"HMDB11473","LMP ID":""},{"Metabolite":"Magnoshinin","Annotations":"Magnoshinin [ C24 H30 O6, overall=72.45, db=72.45, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ]","CAS Number":"86702-02-5","ChEBI ID":"","Compound Name":"Magnoshinin","Ionization mode":"-","Mass":"414.2059","Retention Time":"7.0899997","Score":"72.45","KEGG ID":"C10658","MS1 Composite Spectrum":"(413.1991, 4556.39)(414.2022, 1123.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Mescaline","Annotations":"Mescaline [ C11 H17 N O3, overall=75.95, db=75.95, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ]","CAS Number":"54-04-6","ChEBI ID":"","Compound Name":"Mescaline","Ionization mode":"+","Mass":"211.1217","Retention Time":"6.2564282","Score":"75.95","KEGG ID":"C06546","MS1 Composite Spectrum":"(194.1182, 36605.23)(195.1234, 5615.63)(234.1114, 8910.39)(235.1216, 2193.23)(212.1291, 11135.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen -9.084714","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=50.12, db=50.12, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen -9.084714","Ionization mode":"-","Mass":"592.3244","Retention Time":"9.084714","Score":"50.12","KEGG ID":"C05790","MS1 Composite Spectrum":"(1183.644, 3005.14)(1184.6475, 2187.12)(591.3169, 15875.12)(592.3205, 5747.36)(593.332, 15576.96)(594.336, 5202.26)(595.3393, 922.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"7","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Met His Gln","Annotations":"Met His Gln [ C16 H26 N6 O5 S, overall=92.83, db=92.83, METLIN ID=21795 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met His Gln","Ionization mode":"-","Mass":"414.17","Retention Time":"6.041143","Score":"92.83","KEGG ID":"","MS1 Composite Spectrum":"(413.1622, 99191.91)(414.1655, 23694.13)(415.1634, 6278.24)(416.1653, 1655.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N6 O5 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +3.4145715","Annotations":"Metamitron [ C10 H10 N4 O, overall=83.40, db=83.40, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +3.4145715","Ionization mode":"+","Mass":"202.0851","Retention Time":"3.4145715","Score":"83.4","KEGG ID":"C10930","MS1 Composite Spectrum":"(185.0815, 8106.59)(186.0839, 2090.14)(225.0761, 8035.88)(203.0924, 31517.98)(204.0959, 2936.62)(220.1178, 3142.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Methylmethionine sulfonium salt","Annotations":"Methylmethionine sulfonium salt [ C6 H14 N O2 S, overall=44.77, db=44.77, CAS ID=1115-84-0, KEGG ID=C04078, METLIN ID=66110 ]","CAS Number":"1115-84-0","ChEBI ID":"","Compound Name":"Methylmethionine sulfonium salt","Ionization mode":"+","Mass":"146.0406","Retention Time":"3.1157143","Score":"44.77","KEGG ID":"C04078","MS1 Composite Spectrum":"(147.0478, 2729.17)(164.0747, 4076.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N O2 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Minabeolide-2","Annotations":"Minabeolide-2 [ C29 H38 O5, overall=57.91, db=57.91, Lipid ID=LMST01160003, METLIN ID=84270 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Minabeolide-2","Ionization mode":"+","Mass":"483.2975","Retention Time":"6.3882856","Score":"57.91","KEGG ID":"","MS1 Composite Spectrum":"(484.3053, 121594.42)(485.3053, 3895.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H38 O5","Frequency":"7","HMP ID":"","LMP ID":"LMST01160003"},{"Metabolite":"MRE-269 +8.602142","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=97.53, db=97.53, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 +8.602142","Ionization mode":"+","Mass":"419.2208","Retention Time":"8.602142","Score":"97.53","KEGG ID":"","MS1 Composite Spectrum":"(442.2102, 31730.48)(443.2132, 9096.96)(444.2164, 1160.7)(420.2282, 37655.25)(421.2312, 12099.79)(422.2339, 1589.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Mycinamicin IV","Annotations":"Mycinamicin IV [ C37 H61 N O11, overall=39.54, db=39.54, CAS ID=73684-71-6, KEGG ID=C18846, METLIN ID=72608 ]","CAS Number":"73684-71-6","ChEBI ID":"","Compound Name":"Mycinamicin IV","Ionization mode":"-","Mass":"755.4427","Retention Time":"0.8917143","Score":"39.54","KEGG ID":"C18846","MS1 Composite Spectrum":"(754.4352, 7770.96)(755.4371, 2626.28)(756.4357, 4127.2)(757.4412, 1706.64)(758.4441, 3259.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H61 N O11","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Myristic Acid ethyl ester -13.506571","Annotations":"Myristic Acid ethyl ester [ C16 H32 O2, overall=80.36, db=80.36, CAS ID=124-06-1, METLIN ID=45004 ]","CAS Number":"124-06-1","ChEBI ID":"","Compound Name":"Myristic Acid ethyl ester -13.506571","Ionization mode":"-","Mass":"256.2397","Retention Time":"13.506571","Score":"80.36","KEGG ID":"","MS1 Composite Spectrum":"(255.2324, 8967.33)(256.2363, 2004.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Myxalamid B +13.286858","Annotations":"Myxalamid B [ C25 H39 N O3, overall=69.98, db=69.98, CAS ID=86934-10-3, KEGG ID=C12159, METLIN ID=69330 ]","CAS Number":"86934-10-3","ChEBI ID":"","Compound Name":"Myxalamid B +13.286858","Ionization mode":"+","Mass":"423.2748","Retention Time":"13.286858","Score":"69.98","KEGG ID":"C12159","MS1 Composite Spectrum":"(424.2825, 8944.8)(425.2866, 3301.93)(426.2805, 1492.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H39 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine +1.6255715","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=97.37, db=97.37, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine +1.6255715","Ionization mode":"+","Mass":"240.1221","Retention Time":"1.6255715","Score":"97.37","KEGG ID":"C04138","MS1 Composite Spectrum":"(263.1109, 123487.66)(264.1146, 15196.09)(265.1157, 2496.57)(241.1293, 23196.27)(242.1337, 4670.97)(243.1348, 4911.94)(258.1539, 17452.8)(259.1522, 3132.76)(260.1557, 3529.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-DL-methionine","Annotations":"N-Acetyl-DL-methionine [ C7 H13 N O3 S, overall=73.77, db=73.77, CAS ID=1115-47-5, METLIN ID=62466, HMP ID=HMDB11745 ]","CAS Number":"1115-47-5","ChEBI ID":"","Compound Name":"N-Acetyl-DL-methionine","Ionization mode":"+","Mass":"191.0624","Retention Time":"3.8884284","Score":"73.77","KEGG ID":"","MS1 Composite Spectrum":"(174.0598, 2242.34)(214.0516, 3931.76)(192.0696, 16570.87)(193.0736, 1336.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3 S","Frequency":"7","HMP ID":"HMDB11745","LMP ID":""},{"Metabolite":"N-Acetyl-D-quinovosamine","Annotations":"N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=73.43, db=73.43, KEGG ID=C15481, METLIN ID=70939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-D-quinovosamine","Ionization mode":"+","Mass":"205.0957","Retention Time":"0.9452858","Score":"73.43","KEGG ID":"C15481","MS1 Composite Spectrum":"(188.0922, 8590.89)(189.0939, 1668.7)(206.103, 15780.03)(207.1094, 1700.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylimidazole","Annotations":"N-Acetylimidazole [ C5 H6 N2 O, overall=85.65, db=85.65, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ]","CAS Number":"2466-76-4","ChEBI ID":"","Compound Name":"N-Acetylimidazole","Ionization mode":"+","Mass":"110.0464","Retention Time":"1.3988571","Score":"85.65","KEGG ID":"C02560","MS1 Composite Spectrum":"(128.0818, 43905.27)(129.0827, 2953.68)(238.1267, 6907.55)(221.0994, 5588.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-L-2-amino-6-oxopimelate","Annotations":"N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=76.44, db=76.44, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-L-2-amino-6-oxopimelate","Ionization mode":"-","Mass":"231.0736","Retention Time":"1.3838571","Score":"76.44","KEGG ID":"C05539","MS1 Composite Spectrum":"(230.0679, 3156.55)(231.0677, 1066.01)(290.0873, 17910.67)(291.09, 3083.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-alpha-Acetyl-L-2,4-diaminobutyrate","Annotations":"N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=59.45, db=59.45, KEGG ID=C19929, METLIN ID=73433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-alpha-Acetyl-L-2,4-diaminobutyrate","Ionization mode":"+","Mass":"160.0858","Retention Time":"1.0564286","Score":"59.45","KEGG ID":"C19929","MS1 Composite Spectrum":"(183.0756, 14358.04)(184.0731, 2194.22)(161.0935, 25230.47)(162.1053, 1872.36)(321.1775, 2570.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-decanoyl-L-Homoserine lactone","Annotations":"N-decanoyl-L-Homoserine lactone [ C14 H25 N O3, overall=84.42, db=84.42, CAS ID=177315-87-6, METLIN ID=45310 ]","CAS Number":"177315-87-6","ChEBI ID":"","Compound Name":"N-decanoyl-L-Homoserine lactone","Ionization mode":"+","Mass":"255.1838","Retention Time":"4.6920004","Score":"84.42","KEGG ID":"","MS1 Composite Spectrum":"(256.1911, 20402.41)(257.1931, 3229.69)(273.2181, 3227.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine +1.108","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=80.90, db=80.90, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine +1.108","Ionization mode":"+","Mass":"252.085","Retention Time":"1.108","Score":"80.9","KEGG ID":"C15586","MS1 Composite Spectrum":"(275.074, 34898.87)(276.0777, 3692.64)(527.1592, 6505.63)(253.0925, 3632.05)(270.1189, 7367.25)(271.1237, 1543.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine +1.151","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=80.91, db=80.91, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine +1.151","Ionization mode":"+","Mass":"252.0849","Retention Time":"1.151","Score":"80.91","KEGG ID":"C15586","MS1 Composite Spectrum":"(275.0741, 35787.11)(276.0782, 3864.75)(527.1579, 5776.44)(253.0928, 3698.11)(270.1184, 5430.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Nefazodone +7.0240006","Annotations":"Nefazodone [ C25 H32 Cl N5 O2, overall=45.10, db=45.10, CAS ID=83366-66-9, KEGG ID=C07256, METLIN ID=1470 ]","CAS Number":"83366-66-9","ChEBI ID":"","Compound Name":"Nefazodone +7.0240006","Ionization mode":"+","Mass":"469.2215","Retention Time":"7.0240006","Score":"45.1","KEGG ID":"C07256","MS1 Composite Spectrum":"(492.2105, 2881.07)(470.2291, 11890.06)(471.2316, 3937.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 Cl N5 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Neoilludin A +6.4639997","Annotations":"Neoilludin A [ C15 H22 O6, overall=46.19, db=46.19, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A +6.4639997","Ionization mode":"+","Mass":"298.1418","Retention Time":"6.4639997","Score":"46.19","KEGG ID":"C19956","MS1 Composite Spectrum":"(321.1315, 6433.05)(299.1493, 2897.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +5.4277143","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=73.28, db=73.28, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +5.4277143","Ionization mode":"+","Mass":"181.0744","Retention Time":"5.4277143","Score":"73.28","KEGG ID":"C19712","MS1 Composite Spectrum":"(164.0713, 14355.6)(165.0778, 1826.9)(182.0817, 43035.95)(183.0896, 3678.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine +3.6337144","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=85.78, db=85.78, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine +3.6337144","Ionization mode":"+","Mass":"172.1579","Retention Time":"3.6337144","Score":"85.78","KEGG ID":"C06184","MS1 Composite Spectrum":"(173.1653, 57845.0)(174.1688, 6416.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosodi-n-butylamine","Annotations":"N-Nitrosodi-n-butylamine [ C8 H18 N2 O, overall=86.83, db=86.83, CAS ID=924-16-3, KEGG ID=C19277, METLIN ID=72995 ]","CAS Number":"924-16-3","ChEBI ID":"","Compound Name":"N-Nitrosodi-n-butylamine","Ionization mode":"+","Mass":"158.1423","Retention Time":"3.0057142","Score":"86.83","KEGG ID":"C19277","MS1 Composite Spectrum":"(181.1315, 4101.68)(159.1495, 89781.99)(160.1527, 9466.23)(317.2909, 32695.92)(318.2941, 6499.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N2 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Octylamine +4.911857","Annotations":"Octylamine [ C8 H19 N, overall=99.36, db=99.36, CAS ID=111-86-4, KEGG ID=C01740, METLIN ID=65641 ]","CAS Number":"111-86-4","ChEBI ID":"","Compound Name":"Octylamine +4.911857","Ionization mode":"+","Mass":"129.152","Retention Time":"4.911857","Score":"99.36","KEGG ID":"C01740","MS1 Composite Spectrum":"(130.1593, 231505.8)(131.1626, 22453.87)(132.1656, 1457.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Olomoucine","Annotations":"Olomoucine [ C15 H18 N6 O, overall=72.85, db=72.85, CAS ID=101622-51-9, METLIN ID=45229 ]","CAS Number":"101622-51-9","ChEBI ID":"","Compound Name":"Olomoucine","Ionization mode":"+","Mass":"320.1269","Retention Time":"6.1715713","Score":"72.85","KEGG ID":"","MS1 Composite Spectrum":"(303.1357, 1549.65)(343.1268, 3010.96)(321.1417, 12210.16)(322.1464, 2741.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N6 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Ornithine","Annotations":"Ornithine [ C5 H12 N2 O2, overall=44.60, db=44.60, CAS ID=70-26-8, KEGG ID=C01602, METLIN ID=27, HMP ID=HMDB00214 ]","CAS Number":"70-26-8","ChEBI ID":"","Compound Name":"Ornithine","Ionization mode":"+","Mass":"154.0724","Retention Time":"3.4264286","Score":"44.6","KEGG ID":"C01602","MS1 Composite Spectrum":"(137.0688, 8055.67)(155.0798, 8820.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N2 O2","Frequency":"7","HMP ID":"HMDB00214","LMP ID":""},{"Metabolite":"Oxidized Latia luciferin","Annotations":"Oxidized Latia luciferin [ C13 H22 O, overall=81.95, db=81.95, KEGG ID=C03527, METLIN ID=65996 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxidized Latia luciferin","Ionization mode":"+","Mass":"216.1479","Retention Time":"1.0215714","Score":"81.95","KEGG ID":"C03527","MS1 Composite Spectrum":"(217.1553, 16891.35)(218.1585, 2656.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"PA(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PA(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C45 H69 O8 P, overall=48.27, db=48.27, Lipid ID=LMGP10010646, METLIN ID=81812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"768.4724","Retention Time":"0.90171427","Score":"48.27","KEGG ID":"","MS1 Composite Spectrum":"(791.4632, 13295.01)(792.4822, 9991.2)(793.4607, 16525.25)(794.4808, 6426.12)(786.5046, 11394.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H69 O8 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP10010646"},{"Metabolite":"para-Benzoquinone dioxime -1.385","Annotations":"para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=75.60, db=75.60, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ]","CAS Number":"105-11-3","ChEBI ID":"","Compound Name":"para-Benzoquinone dioxime -1.385","Ionization mode":"-","Mass":"138.0432","Retention Time":"1.385","Score":"75.6","KEGG ID":"C19345","MS1 Composite Spectrum":"(275.0791, 2284.15)(335.103, 1379.81)(321.0818, 737.93)(137.0357, 10729.31)(138.037, 898.37)(139.0408, 1187.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"p-Coumaroylputrescine","Annotations":"p-Coumaroylputrescine [ C13 H18 N2 O2, overall=78.22, db=78.22, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ]","CAS Number":"34136-53-3","ChEBI ID":"","Compound Name":"p-Coumaroylputrescine","Ionization mode":"+","Mass":"251.1638","Retention Time":"1.3964287","Score":"78.22","KEGG ID":"C18326","MS1 Composite Spectrum":"(252.1712, 81374.86)(253.1744, 17158.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))","Annotations":"PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) [ C43 H72 N O8 P, overall=90.47, db=90.47, KEGG ID=C00350, METLIN ID=60606, HMP ID=HMDB09200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))","Ionization mode":"+","Mass":"391.7416","Retention Time":"6.0095716","Score":"90.47","KEGG ID":"C00350","MS1 Composite Spectrum":"(392.7495, 11314.21)(393.7533, 1342.5)(784.4902, 51420.66)(785.4938, 19750.76)(786.4966, 5686.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H72 N O8 P","Frequency":"7","HMP ID":"HMDB09200","LMP ID":""},{"Metabolite":"PE(19:0/0:0)","Annotations":"PE(19:0/0:0) [ C24 H50 N O7 P, overall=62.33, db=62.33, Lipid ID=LMGP02050028, METLIN ID=77694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(19:0/0:0)","Ionization mode":"+","Mass":"517.3104","Retention Time":"5.7467146","Score":"62.33","KEGG ID":"","MS1 Composite Spectrum":"(518.3178, 113469.62)(519.3208, 20031.54)(520.3245, 1851.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H50 N O7 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP02050028"},{"Metabolite":"PE(9:0/9:0)[U] +5.7701426","Annotations":"PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=88.04, db=88.04, Lipid ID=LMGP02010285, METLIN ID=40682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(9:0/9:0)[U] +5.7701426","Ionization mode":"+","Mass":"495.2974","Retention Time":"5.7701426","Score":"88.04","KEGG ID":"","MS1 Composite Spectrum":"(496.305, 258938.8)(497.3085, 53190.97)(498.3122, 4666.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O8 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP02010285"},{"Metabolite":"PE(O-16:0/15:0)","Annotations":"PE(O-16:0/15:0) [ C36 H74 N O7 P, overall=38.51, db=38.51, Lipid ID=LMGP02020025, METLIN ID=77504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(O-16:0/15:0)","Ionization mode":"+","Mass":"663.5225","Retention Time":"0.8982857","Score":"38.51","KEGG ID":"","MS1 Composite Spectrum":"(664.5302, 11318.81)(1328.0516, 3473.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H74 N O7 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP02020025"},{"Metabolite":"pedilstatin","Annotations":"pedilstatin [ C30 H40 O7, overall=82.67, db=82.67, KEGG ID=C09143, METLIN ID=53688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"pedilstatin","Ionization mode":"-","Mass":"512.2788","Retention Time":"8.2630005","Score":"82.67","KEGG ID":"C09143","MS1 Composite Spectrum":"(511.2715, 6033.56)(512.2762, 2050.37)(513.2749, 852.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"PG(22:2(13Z,16Z)/0:0) +11.643714","Annotations":"PG(22:2(13Z,16Z)/0:0) [ C28 H53 O9 P, overall=55.78, db=55.78, Lipid ID=LMGP04050027, METLIN ID=80015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(22:2(13Z,16Z)/0:0) +11.643714","Ionization mode":"+","Mass":"564.3464","Retention Time":"11.643714","Score":"55.78","KEGG ID":"","MS1 Composite Spectrum":"(565.3543, 11069.42)(566.3562, 3191.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H53 O9 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP04050027"},{"Metabolite":"Phenylboronic acid","Annotations":"Phenylboronic acid [ C6 H7 B O2, overall=39.77, db=39.77, CAS ID=98-80-6, KEGG ID=C16200, METLIN ID=71142 ]","CAS Number":"98-80-6","ChEBI ID":"","Compound Name":"Phenylboronic acid","Ionization mode":"+","Mass":"121.0583","Retention Time":"1.199","Score":"39.77","KEGG ID":"C16200","MS1 Composite Spectrum":"(144.0479, 7125.99)(122.069, 5659.16)(260.1508, 2834.65)(243.1268, 2399.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 B O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Phorbol 12-tiglate 13-decanoate","Annotations":"Phorbol 12-tiglate 13-decanoate [ C35 H52 O8, overall=58.77, db=58.77, CAS ID=59086-92-9, KEGG ID=C09157, METLIN ID=67472 ]","CAS Number":"59086-92-9","ChEBI ID":"","Compound Name":"Phorbol 12-tiglate 13-decanoate","Ionization mode":"+","Mass":"600.3664","Retention Time":"6.6380005","Score":"58.77","KEGG ID":"C09157","MS1 Composite Spectrum":"(601.3739, 63633.07)(602.3761, 5163.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H52 O8","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Phorbol 12-tiglate 13-decanoate +6.721286","Annotations":"Phorbol 12-tiglate 13-decanoate [ C35 H52 O8, overall=69.42, db=69.42, CAS ID=59086-92-9, KEGG ID=C09157, METLIN ID=67472 ]","CAS Number":"59086-92-9","ChEBI ID":"","Compound Name":"Phorbol 12-tiglate 13-decanoate +6.721286","Ionization mode":"+","Mass":"600.3667","Retention Time":"6.721286","Score":"69.42","KEGG ID":"C09157","MS1 Composite Spectrum":"(601.374, 103724.23)(602.3763, 8820.17)(603.378, 9903.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H52 O8","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin -10.589714","Annotations":"Phytuberin [ C17 H26 O4, overall=79.96, db=79.96, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -10.589714","Ionization mode":"-","Mass":"294.1825","Retention Time":"10.589714","Score":"79.96","KEGG ID":"C09709","MS1 Composite Spectrum":"(293.1753, 7729.04)(294.1782, 1771.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"PI(22:1(11Z)/0:0) +6.196","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=84.78, db=84.78, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +6.196","Ionization mode":"+","Mass":"671.4025","Retention Time":"6.196","Score":"84.78","KEGG ID":"","MS1 Composite Spectrum":"(672.4103, 259681.83)(673.4132, 72167.29)(674.4149, 6730.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"PI(O-16:0/0:0)","Annotations":"PI(O-16:0/0:0) [ C25 H51 O11 P, overall=92.52, db=92.52, Lipid ID=LMGP06060003, METLIN ID=81200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(O-16:0/0:0)","Ionization mode":"-","Mass":"618.3371","Retention Time":"9.240286","Score":"92.52","KEGG ID":"","MS1 Composite Spectrum":"(617.3304, 20051.63)(618.3335, 7502.04)(619.3358, 1734.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H51 O11 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP06060003"},{"Metabolite":"Picolinic acid +1.2438571","Annotations":"Picolinic acid [ C6 H5 N O2, overall=87.36, db=87.36, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ]","CAS Number":"98-98-6","ChEBI ID":"","Compound Name":"Picolinic acid +1.2438571","Ionization mode":"+","Mass":"123.0321","Retention Time":"1.2438571","Score":"87.36","KEGG ID":"C10164","MS1 Composite Spectrum":"(124.0395, 163050.19)(125.043, 11088.31)(141.0667, 2578.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +1.9938571","Annotations":"Piperidine [ C5 H11 N, overall=87.61, db=87.61, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +1.9938571","Ionization mode":"+","Mass":"85.0892","Retention Time":"1.9938571","Score":"87.61","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0965, 37293.92)(87.1, 2396.22)(103.1229, 3883.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Practolol +4.0452857","Annotations":"Practolol [ C14 H22 N2 O3, overall=84.15, db=84.15, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ]","CAS Number":"6673-35-4","ChEBI ID":"","Compound Name":"Practolol +4.0452857","Ionization mode":"+","Mass":"283.19","Retention Time":"4.0452857","Score":"84.15","KEGG ID":"C11696","MS1 Composite Spectrum":"(284.1976, 31963.17)(285.2005, 4715.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=75.21, db=75.21, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione","Ionization mode":"-","Mass":"326.1909","Retention Time":"10.583285","Score":"75.21","KEGG ID":"C15146","MS1 Composite Spectrum":"(325.1835, 16111.38)(326.1869, 3674.17)(327.1851, 1204.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Prilocaine +5.0662856","Annotations":"Prilocaine [ C13 H20 N2 O, overall=68.11, db=68.11, CAS ID=721-50-6, KEGG ID=C07531, METLIN ID=2073 ]","CAS Number":"721-50-6","ChEBI ID":"","Compound Name":"Prilocaine +5.0662856","Ionization mode":"+","Mass":"237.1844","Retention Time":"5.0662856","Score":"68.11","KEGG ID":"C07531","MS1 Composite Spectrum":"(238.1918, 7073.47)(239.1946, 1892.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Glu +1.6348572","Annotations":"Pro Glu [ C10 H16 N2 O5, overall=40.04, db=40.04, METLIN ID=23678 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Glu +1.6348572","Ionization mode":"+","Mass":"244.1073","Retention Time":"1.6348572","Score":"40.04","KEGG ID":"","MS1 Composite Spectrum":"(227.1032, 1942.08)(267.0966, 2271.87)(245.1146, 14274.43)(506.2448, 1236.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Pro His","Annotations":"Pro His [ C11 H16 N4 O3, overall=66.22, db=66.22, METLIN ID=23643 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro His","Ionization mode":"+","Mass":"252.123","Retention Time":"1.1188571","Score":"66.22","KEGG ID":"","MS1 Composite Spectrum":"(253.1302, 46353.06)(254.1328, 5910.67)(255.1309, 8048.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Proscillaridin A -8.847143","Annotations":"Proscillaridin A [ C30 H42 O8, overall=89.47, db=89.47, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -8.847143","Ionization mode":"-","Mass":"590.3082","Retention Time":"8.847143","Score":"89.47","KEGG ID":"C12816","MS1 Composite Spectrum":"(589.3009, 6102.67)(590.3042, 2706.87)(591.308, 577.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"7","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"Pymetrozine","Annotations":"Pymetrozine [ C10 H11 N5 O, overall=82.86, db=82.86, CAS ID=123312-89-0, KEGG ID=C18590, METLIN ID=72391 ]","CAS Number":"123312-89-0","ChEBI ID":"","Compound Name":"Pymetrozine","Ionization mode":"+","Mass":"217.0964","Retention Time":"1.392143","Score":"82.86","KEGG ID":"C18590","MS1 Composite Spectrum":"(240.0888, 8292.01)(241.0868, 1683.9)(218.1036, 10936.84)(219.1046, 1615.5)(435.1957, 2682.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N5 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrithiobac","Annotations":"Pyrithiobac [ C13 H11 Cl N2 O4 S, overall=39.32, db=39.32, CAS ID=123343-16-8, KEGG ID=C18805, METLIN ID=72573 ]","CAS Number":"123343-16-8","ChEBI ID":"","Compound Name":"Pyrithiobac","Ionization mode":"+","Mass":"326.0147","Retention Time":"4.137572","Score":"39.32","KEGG ID":"C18805","MS1 Composite Spectrum":"(349.0037, 7396.7)(327.0222, 4382.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H11 Cl N2 O4 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Salicin","Annotations":"Salicin [ C13 H18 O7, overall=82.58, db=82.58, CAS ID=138-52-3, KEGG ID=C01451, METLIN ID=6948, HMP ID=HMDB03546 ]","CAS Number":"138-52-3","ChEBI ID":"","Compound Name":"Salicin","Ionization mode":"-","Mass":"332.1128","Retention Time":"5.602857","Score":"82.58","KEGG ID":"C01451","MS1 Composite Spectrum":"(331.1055, 159950.23)(332.1091, 31464.22)(333.1117, 5542.77)(334.1131, 620.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O7","Frequency":"7","HMP ID":"HMDB03546","LMP ID":""},{"Metabolite":"Scopolin","Annotations":"Scopolin [ C16 H18 O9, overall=97.22, db=97.22, CAS ID=531-44-2, KEGG ID=C01527, METLIN ID=64175 ]","CAS Number":"531-44-2","ChEBI ID":"","Compound Name":"Scopolin","Ionization mode":"-","Mass":"354.0943","Retention Time":"5.6029997","Score":"97.22","KEGG ID":"C01527","MS1 Composite Spectrum":"(353.087, 29612.82)(354.0904, 5731.14)(355.0915, 934.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O9","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=62.05, db=62.05, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH","Ionization mode":"-","Mass":"360.081","Retention Time":"1.2417144","Score":"62.05","KEGG ID":"","MS1 Composite Spectrum":"(359.074, 12273.29)(360.0776, 1678.63)(361.0735, 4663.37)(362.076, 480.47)(341.0646, 3249.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"SM(d16:0/22:0)","Annotations":"SM(d16:0/22:0) [ C43 H90 N2 O6 P, overall=31.69, db=31.69, Lipid ID=LMSP03010063, METLIN ID=83763 ]","CAS Number":"","ChEBI ID":"","Compound Name":"SM(d16:0/22:0)","Ionization mode":"+","Mass":"738.6676","Retention Time":"0.9038571","Score":"31.69","KEGG ID":"","MS1 Composite Spectrum":"(761.6571, 8005.64)(756.701, 4963.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H90 N2 O6 P","Frequency":"7","HMP ID":"","LMP ID":"LMSP03010063"},{"Metabolite":"Solanine","Annotations":"Solanine [ C45 H73 N O15, overall=70.77, db=70.77, CAS ID=20562-02-1, KEGG ID=C10820, METLIN ID=68606 ]","CAS Number":"20562-02-1","ChEBI ID":"","Compound Name":"Solanine","Ionization mode":"+","Mass":"433.7522","Retention Time":"6.025143","Score":"70.77","KEGG ID":"C10820","MS1 Composite Spectrum":"(434.7597, 9534.28)(435.7635, 1584.55)(868.5116, 38781.08)(869.5135, 17976.15)(870.5182, 4609.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H73 N O15","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Steryl sulfate","Annotations":"Steryl sulfate [ C17 H28 O4 S, overall=91.03, db=91.03, KEGG ID=C02195, METLIN ID=65725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Steryl sulfate","Ionization mode":"-","Mass":"388.1907","Retention Time":"6.106","Score":"91.03","KEGG ID":"C02195","MS1 Composite Spectrum":"(387.1831, 9594.88)(388.1864, 1926.94)(389.1859, 749.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 O4 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Stoloniferone A","Annotations":"Stoloniferone A [ C28 H42 O3, overall=93.46, db=93.46, Lipid ID=LMST01031071, METLIN ID=84021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Stoloniferone A","Ionization mode":"-","Mass":"426.3119","Retention Time":"13.725428","Score":"93.46","KEGG ID":"","MS1 Composite Spectrum":"(425.3046, 39239.31)(426.3079, 11126.88)(427.3114, 2134.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 O3","Frequency":"7","HMP ID":"","LMP ID":"LMST01031071"},{"Metabolite":"Symphytine +5.696143","Annotations":"Symphytine [ C20 H31 N O6, overall=61.67, db=61.67, CAS ID=22571-95-5, KEGG ID=C10409, METLIN ID=68313 ]","CAS Number":"22571-95-5","ChEBI ID":"","Compound Name":"Symphytine +5.696143","Ionization mode":"+","Mass":"381.2127","Retention Time":"5.696143","Score":"61.67","KEGG ID":"C10409","MS1 Composite Spectrum":"(399.2466, 32255.69)(400.2516, 4920.24)(780.4577, 9601.12)(781.4626, 3657.22)(782.4649, 1572.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradecyl sulfate +9.541","Annotations":"Tetradecyl sulfate [ C14 H30 O4 S, overall=45.38, db=45.38, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ]","CAS Number":"139-88-8","ChEBI ID":"","Compound Name":"Tetradecyl sulfate +9.541","Ionization mode":"+","Mass":"294.1855","Retention Time":"9.541","Score":"45.38","KEGG ID":"D06882","MS1 Composite Spectrum":"(317.1749, 3593.4)(312.2197, 2285.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O4 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor-PGF1alpha","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=84.11, db=84.11, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha","Ionization mode":"+","Mass":"300.1944","Retention Time":"8.323","Score":"84.11","KEGG ID":"","MS1 Composite Spectrum":"(283.1903, 2458.93)(323.1831, 44932.59)(324.1869, 8886.52)(301.2016, 12848.46)(318.228, 24809.68)(319.2308, 6407.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"7","HMP ID":"","LMP ID":"LMFA03010213"},{"Metabolite":"TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3]","Annotations":"TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] [ C57 H94 O6, overall=56.65, db=56.65, Lipid ID=LMGL03010450, METLIN ID=36949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3]","Ionization mode":"-","Mass":"920.7164","Retention Time":"13.431857","Score":"56.65","KEGG ID":"","MS1 Composite Spectrum":"(919.7077, 1861.69)(920.7124, 1136.56)(921.711, 1277.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H94 O6","Frequency":"7","HMP ID":"","LMP ID":"LMGL03010450"},{"Metabolite":"TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721715","Annotations":"TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] [ C57 H94 O6, overall=52.15, db=52.15, Lipid ID=LMGL03010450, METLIN ID=36949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721715","Ionization mode":"-","Mass":"920.7167","Retention Time":"13.721715","Score":"52.15","KEGG ID":"","MS1 Composite Spectrum":"(919.7094, 2292.22)(920.7116, 1545.93)(921.71, 1469.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H94 O6","Frequency":"7","HMP ID":"","LMP ID":"LMGL03010450"},{"Metabolite":"Thalicsessine -11.1851425","Annotations":"Thalicsessine [ C22 H27 N O4, overall=67.86, db=67.86, CAS ID=113807-86-6, KEGG ID=C08714, METLIN ID=67148 ]","CAS Number":"113807-86-6","ChEBI ID":"","Compound Name":"Thalicsessine -11.1851425","Ionization mode":"-","Mass":"429.2134","Retention Time":"11.1851425","Score":"67.86","KEGG ID":"C08714","MS1 Composite Spectrum":"(428.2061, 8286.16)(429.2099, 2744.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Thiobenzamide S,S-dioxide -1.7027142","Annotations":"Thiobenzamide S,S-dioxide [ C7 H7 N O2 S, overall=97.23, db=97.23, KEGG ID=C16285, METLIN ID=71173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thiobenzamide S,S-dioxide -1.7027142","Ionization mode":"-","Mass":"215.0252","Retention Time":"1.7027142","Score":"97.23","KEGG ID":"C16285","MS1 Composite Spectrum":"(214.0176, 27866.34)(215.0205, 2582.35)(216.0182, 1038.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid -1.3465713","Annotations":"Thiodiacetic acid [ C4 H6 O4 S, overall=98.24, db=98.24, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ]","CAS Number":"123-93-3","ChEBI ID":"","Compound Name":"Thiodiacetic acid -1.3465713","Ionization mode":"-","Mass":"210.0195","Retention Time":"1.3465713","Score":"98.24","KEGG ID":"C14872","MS1 Composite Spectrum":"(209.0122, 35472.52)(210.0156, 2944.78)(211.0118, 2344.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=95.85, db=95.85, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu","Ionization mode":"+","Mass":"232.1429","Retention Time":"3.6604288","Score":"95.85","KEGG ID":"","MS1 Composite Spectrum":"(255.1322, 5583.25)(256.1268, 1323.26)(487.2754, 2551.61)(233.1506, 283917.12)(234.1535, 34230.5)(235.1546, 4595.39)(465.2919, 6245.67)(466.2938, 1739.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Triacetin +3.9038575","Annotations":"Triacetin [ C9 H14 O6, overall=44.15, db=44.15, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin +3.9038575","Ionization mode":"+","Mass":"218.0804","Retention Time":"3.9038575","Score":"44.15","KEGG ID":"","MS1 Composite Spectrum":"(241.0702, 5408.31)(219.0872, 5934.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"7","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"URB602 +6.969571","Annotations":"URB602 [ C19 H21 N O2, overall=47.71, db=47.71, CAS ID=565460-15-3, METLIN ID=45062 ]","CAS Number":"565460-15-3","ChEBI ID":"","Compound Name":"URB602 +6.969571","Ionization mode":"+","Mass":"295.1554","Retention Time":"6.969571","Score":"47.71","KEGG ID":"","MS1 Composite Spectrum":"(613.2997, 69274.53)(614.3029, 25508.19)(615.3122, 14714.82)(296.1634, 29821.48)(297.168, 4966.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Uric acid","Annotations":"Uric acid [ C5 H4 N4 O3, overall=96.82, db=96.82, CAS ID=69-93-2, KEGG ID=C00366, METLIN ID=88, HMP ID=HMDB00289 ]","CAS Number":"69-93-2","ChEBI ID":"","Compound Name":"Uric acid","Ionization mode":"-","Mass":"168.0285","Retention Time":"1.3782856","Score":"96.82","KEGG ID":"C00366","MS1 Composite Spectrum":"(335.0487, 25007.24)(336.0526, 4125.54)(337.0594, 2016.6)(167.021, 105201.78)(168.0239, 6519.01)(169.0203, 2480.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O3","Frequency":"7","HMP ID":"HMDB00289","LMP ID":""},{"Metabolite":"Val Leu -4.104714","Annotations":"Val Leu [ C11 H22 N2 O3, overall=99.88, db=99.88, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu -4.104714","Ionization mode":"-","Mass":"230.1625","Retention Time":"4.104714","Score":"99.88","KEGG ID":"","MS1 Composite Spectrum":"(459.3175, 2656.79)(229.1557, 82325.55)(230.1586, 10836.8)(231.1611, 957.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Westiellamide","Annotations":"Westiellamide [ C27 H42 N6 O6, overall=75.61, db=75.61, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ]","CAS Number":"131998-54-4","ChEBI ID":"","Compound Name":"Westiellamide","Ionization mode":"+","Mass":"546.3212","Retention Time":"8.834856","Score":"75.61","KEGG ID":"C15739","MS1 Composite Spectrum":"(569.3085, 1694.32)(547.3272, 18721.61)(548.3311, 6531.52)(549.3352, 1687.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 N6 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin -6.652333","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=85.24, db=85.24, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -6.652333","Ionization mode":"-","Mass":"386.1752","Retention Time":"6.652333","Score":"85.24","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1679, 7963.61)(386.1712, 2042.07)(387.1716, 580.42)(445.1884, 936.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Veraguensin -6.917","Annotations":"(+)-Veraguensin [ C22 H28 O5, overall=78.51, db=78.51, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ]","CAS Number":"19950-55-1","ChEBI ID":"","Compound Name":"(+)-Veraguensin -6.917","Ionization mode":"-","Mass":"372.1962","Retention Time":"6.917","Score":"78.51","KEGG ID":"C10892","MS1 Composite Spectrum":"(371.1889, 9758.51)(372.1927, 2359.32)(373.1918, 785.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.206","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=84.93, db=84.93, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.206","Ionization mode":"+","Mass":"257.1995","Retention Time":"5.206","Score":"84.93","KEGG ID":"","MS1 Composite Spectrum":"(258.2068, 10189.53)(259.2096, 1802.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"6","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0485","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.27, db=99.27, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0485","Ionization mode":"+","Mass":"425.3144","Retention Time":"9.0485","Score":"99.27","KEGG ID":"","MS1 Composite Spectrum":"(426.3217, 1043468.56)(427.3254, 293954.06)(428.3277, 48785.56)(429.3303, 6306.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.7631664","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=98.12, db=98.12, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.7631664","Ionization mode":"-","Mass":"408.2863","Retention Time":"7.7631664","Score":"98.12","KEGG ID":"","MS1 Composite Spectrum":"(815.5676, 128920.26)(816.571, 67092.48)(817.5739, 19639.06)(818.577, 4123.46)(819.5788, 850.38)(407.2798, 561262.9)(408.2827, 158349.06)(409.2852, 23816.84)(410.2879, 3485.79)(453.2845, 46732.92)(454.2875, 13641.31)(455.2908, 2848.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -9.061","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=98.08, db=98.08, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -9.061","Ionization mode":"-","Mass":"408.2863","Retention Time":"9.061","Score":"98.08","KEGG ID":"","MS1 Composite Spectrum":"(815.568, 219419.08)(816.5711, 116028.91)(817.5742, 34994.11)(818.5758, 7729.39)(819.5778, 1332.29)(407.2799, 532640.75)(408.2827, 152060.75)(409.2855, 22989.37)(410.2884, 2977.4)(467.2971, 752.97)(453.2843, 59272.53)(454.2879, 17103.24)(455.2904, 3605.16)(456.293, 466.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone","Annotations":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone [ C19 H18 O3, overall=82.81, db=82.81, CAS ID=52490-15-0, KEGG ID=C15049, METLIN ID=70543 ]","CAS Number":"52490-15-0","ChEBI ID":"","Compound Name":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone","Ionization mode":"+","Mass":"316.1083","Retention Time":"11.979833","Score":"82.81","KEGG ID":"C15049","MS1 Composite Spectrum":"(317.1156, 8412.35)(318.118, 1601.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -5.1804996","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=99.38, db=99.38, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid -5.1804996","Ionization mode":"-","Mass":"244.1307","Retention Time":"5.1804996","Score":"99.38","KEGG ID":"C11405","MS1 Composite Spectrum":"(243.1235, 98357.09)(244.1267, 13000.99)(245.13, 1986.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"6","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate","Annotations":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate [ C6 H8 O6, overall=99.83, db=99.83, KEGG ID=C04471, METLIN ID=66189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate","Ionization mode":"-","Mass":"176.0321","Retention Time":"1.6888332","Score":"99.83","KEGG ID":"C04471","MS1 Composite Spectrum":"(175.0249, 126500.88)(176.0282, 8612.79)(177.0306, 2295.64)(157.0142, 16867.35)(158.017, 1411.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(5-Phenyl-1,2,4-triazol-3-yl)urea +1.5748333","Annotations":"(5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=45.98, db=45.98, KEGG ID=C15383, METLIN ID=70853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(5-Phenyl-1,2,4-triazol-3-yl)urea +1.5748333","Ionization mode":"+","Mass":"203.0802","Retention Time":"1.5748333","Score":"45.98","KEGG ID":"C15383","MS1 Composite Spectrum":"(226.0696, 11183.33)(204.0874, 17491.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N5 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-AMAA","Annotations":"(R)-AMAA [ C6 H8 N2 O4, overall=45.60, db=45.60, KEGG ID=C13739, METLIN ID=69672 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-AMAA","Ionization mode":"+","Mass":"172.0486","Retention Time":"1.2565001","Score":"45.6","KEGG ID":"C13739","MS1 Composite Spectrum":"(195.038, 5390.83)(173.0563, 8902.63)(190.0835, 5459.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"?,?-Trehalose -1.0086666","Annotations":"?,?-Trehalose [ C12 H22 O11, overall=80.65, db=80.65, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ]","CAS Number":"99-20-7","ChEBI ID":"","Compound Name":"?,?-Trehalose -1.0086666","Ionization mode":"-","Mass":"342.1153","Retention Time":"1.0086666","Score":"80.65","KEGG ID":"C01083","MS1 Composite Spectrum":"(341.1081, 7248.67)(342.1113, 1142.17)(387.1091, 1909.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1,1-Cyclopropanedicarboxylic acid","Annotations":"1,1-Cyclopropanedicarboxylic acid [ C5 H6 O4, overall=31.81, db=31.81, CAS ID=598-10-7, METLIN ID=3714 ]","CAS Number":"598-10-7","ChEBI ID":"","Compound Name":"1,1-Cyclopropanedicarboxylic acid","Ionization mode":"-","Mass":"130.0282","Retention Time":"0.9611667","Score":"31.81","KEGG ID":"","MS1 Composite Spectrum":"(259.0499, 1387.11)(129.0176, 5701.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Butadiene","Annotations":"1,3-Butadiene [ C4 H6, overall=87.96, db=87.96, CAS ID=106-99-0, KEGG ID=C16450, METLIN ID=71203 ]","CAS Number":"106-99-0","ChEBI ID":"","Compound Name":"1,3-Butadiene","Ionization mode":"+","Mass":"54.047","Retention Time":"1.2868333","Score":"87.96","KEGG ID":"C16450","MS1 Composite Spectrum":"(131.0836, 1440.57)(55.0543, 2205.25)(72.0808, 109888.54)(73.0841, 5481.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol)","Annotations":"1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol) [ C41 H71 N O4, overall=47.02, db=47.02, KEGG ID=C13845, METLIN ID=36633 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol)","Ionization mode":"+","Mass":"641.5396","Retention Time":"0.9008333","Score":"47.02","KEGG ID":"C13845","MS1 Composite Spectrum":"(664.5269, 15515.94)(1306.0742, 7173.24)(1301.1174, 2447.8)(1302.1284, 2277.96)(1303.1123, 3108.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H71 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Diheptadecanoyl-2-hydroxy-sn-glycerol-d5","Annotations":"1,3-Diheptadecanoyl-2-hydroxy-sn-glycerol-d5 [ C37 H67 D5 O5, overall=53.82, db=53.82, Lipid ID=LMGL02010312, CAS ID=, METLIN ID=4687 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,3-Diheptadecanoyl-2-hydroxy-sn-glycerol-d5","Ionization mode":"-","Mass":"601.5679","Retention Time":"0.8905","Score":"53.82","KEGG ID":"","MS1 Composite Spectrum":"(1202.1324, 1145.35)(600.5627, 5213.29)(601.5533, 2230.98)(602.568, 4488.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H67 D5 O5","Frequency":"6","HMP ID":"","LMP ID":"LMGL02010312"},{"Metabolite":"10,11-dihydroxy stearic acid +10.657666","Annotations":"10,11-dihydroxy stearic acid [ C18 H36 O4, overall=70.32, db=70.32, Lipid ID=LMFA01050092, METLIN ID=35469 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10,11-dihydroxy stearic acid +10.657666","Ionization mode":"+","Mass":"338.2435","Retention Time":"10.657666","Score":"70.32","KEGG ID":"","MS1 Composite Spectrum":"(339.2508, 7582.69)(340.2547, 2277.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O4","Frequency":"6","HMP ID":"","LMP ID":"LMFA01050092"},{"Metabolite":"101.9898@0.81883335","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"101.9898@0.81883335","Ionization mode":"+","Mass":"101.9898","Retention Time":"0.81883335","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(102.9976, 3795.45)(120.0235, 45348.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1033.2607@0.8901666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1033.2607@0.8901666","Ionization mode":"-","Mass":"1033.2607","Retention Time":"0.8901666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1032.2534, 4213.58)(1033.2542, 2299.77)(1034.2502, 3614.91)(1035.2496, 1632.25)(1036.2499, 3509.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1039.2518@0.89066666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1039.2518@0.89066666","Ionization mode":"-","Mass":"1039.2518","Retention Time":"0.89066666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1038.2445, 3476.96)(1039.2411, 2062.41)(1040.2404, 3764.52)(1041.2477, 1505.14)(1042.2369, 4885.93)(1043.2349, 1381.16)(1044.2338, 6176.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1043.2467@0.8904999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1043.2467@0.8904999","Ionization mode":"-","Mass":"1043.2467","Retention Time":"0.8904999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1042.2395, 5410.0)(1043.2372, 2062.43)(1044.2327, 6669.06)(1045.2343, 2494.71)(1046.2294, 5973.34)(1047.2336, 1463.1)(1048.2277, 4135.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1140.7239@10.610666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1140.7239@10.610666","Ionization mode":"+","Mass":"1140.7239","Retention Time":"10.610666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1141.7316, 7941.73)(1142.7343, 5543.26)(1143.7336, 2450.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1159.1783@0.8898333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1159.1783@0.8898333","Ionization mode":"-","Mass":"1159.1783","Retention Time":"0.8898333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1158.1711, 3015.9)(1159.1718, 2245.64)(1160.1626, 3242.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"119.959@0.88299996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"119.959@0.88299996","Ionization mode":"+","Mass":"119.959","Retention Time":"0.88299996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(142.9481, 29237.38)(120.9662, 6672.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"11-lauroleic acid +12.448833","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=79.90, db=79.90, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid +12.448833","Ionization mode":"+","Mass":"198.1622","Retention Time":"12.448833","Score":"79.9","KEGG ID":"","MS1 Composite Spectrum":"(419.3166, 1736.84)(199.1694, 7677.34)(200.1726, 1439.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O2","Frequency":"6","HMP ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"11-Methyl-9Z,12-tridecadienyl acetate +10.393166","Annotations":"11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=83.43, db=83.43, Lipid ID=LMFA05000328, METLIN ID=46279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Methyl-9Z,12-tridecadienyl acetate +10.393166","Ionization mode":"+","Mass":"252.2095","Retention Time":"10.393166","Score":"83.43","KEGG ID":"","MS1 Composite Spectrum":"(253.2168, 13497.25)(254.2201, 1963.38)(270.2411, 1584.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O2","Frequency":"6","HMP ID":"","LMP ID":"LMFA05000328"},{"Metabolite":"1278.7987@10.5885","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1278.7987@10.5885","Ionization mode":"-","Mass":"1278.7987","Retention Time":"10.5885","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1277.792, 2670.22)(1278.7953, 1922.85)(1279.7952, 1564.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1288.8271@10.588833","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1288.8271@10.588833","Ionization mode":"-","Mass":"1288.8271","Retention Time":"10.588833","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1287.8206, 1882.94)(1288.824, 1623.34)(1289.8267, 904.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"12a-Hydroxyisomillettone","Annotations":"12a-Hydroxyisomillettone [ C22 H18 O7, overall=62.73, db=62.73, Lipid ID=LMPK12060038, METLIN ID=48049 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12a-Hydroxyisomillettone","Ionization mode":"-","Mass":"394.1058","Retention Time":"9.453334","Score":"62.73","KEGG ID":"","MS1 Composite Spectrum":"(393.0991, 2639.55)(394.1037, 730.71)(395.0996, 748.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H18 O7","Frequency":"6","HMP ID":"","LMP ID":"LMPK12060038"},{"Metabolite":"12R-HETrE","Annotations":"12R-HETrE [ C20 H34 O3, overall=72.25, db=72.25, Lipid ID=LMFA03050012, METLIN ID=36270 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12R-HETrE","Ionization mode":"+","Mass":"322.2484","Retention Time":"12.190833","Score":"72.25","KEGG ID":"","MS1 Composite Spectrum":"(345.2383, 8345.33)(667.4847, 2420.82)(323.256, 26057.52)(324.2596, 6240.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O3","Frequency":"6","HMP ID":"","LMP ID":"LMFA03050012"},{"Metabolite":"139.9546@0.83833337","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"139.9546@0.83833337","Ionization mode":"+","Mass":"139.9546","Retention Time":"0.83833337","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(140.9619, 52660.84)(141.9592, 14046.5)(142.963, 1424.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.560501","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=58.72, db=58.72, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.560501","Ionization mode":"-","Mass":"340.206","Retention Time":"11.560501","Score":"58.72","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1987, 11927.31)(340.202, 1142.45)(341.2014, 1460.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"17-trifluoromethylphenyl trinor PGF2? isopropyl ester","Annotations":"17-trifluoromethylphenyl trinor PGF2? isopropyl ester [ C27 H37 F3 O5, overall=48.75, db=48.75, METLIN ID=64687 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-trifluoromethylphenyl trinor PGF2? isopropyl ester","Ionization mode":"+","Mass":"498.2551","Retention Time":"10.1414995","Score":"48.75","KEGG ID":"","MS1 Composite Spectrum":"(499.2624, 8179.18)(500.2651, 2851.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H37 F3 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1H-1,2,4-Triazole-1-propanoic acid, 4,5-dihydro-3-(1-hydroxyethyl)-5-oxo-4-(2-phenoxyethyl)-","Annotations":"1H-1,2,4-Triazole-1-propanoic acid, 4,5-dihydro-3-(1-hydroxyethyl)-5-oxo-4-(2-phenoxyethyl)- [ C15 H19 N3 O5, overall=82.67, db=82.67, CAS ID=154605-59-1, METLIN ID=1477 ]","CAS Number":"154605-59-1","ChEBI ID":"","Compound Name":"1H-1,2,4-Triazole-1-propanoic acid, 4,5-dihydro-3-(1-hydroxyethyl)-5-oxo-4-(2-phenoxyethyl)-","Ionization mode":"+","Mass":"321.133","Retention Time":"3.6353333","Score":"82.67","KEGG ID":"","MS1 Composite Spectrum":"(322.1395, 13120.98)(323.1429, 2746.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N3 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1-Hydroxyhexane-1,2,6-tricarboxylate","Annotations":"1-Hydroxyhexane-1,2,6-tricarboxylate [ C9 H14 O7, overall=47.17, db=47.17, KEGG ID=C16600, METLIN ID=71256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Hydroxyhexane-1,2,6-tricarboxylate","Ionization mode":"-","Mass":"234.0743","Retention Time":"1.382","Score":"47.17","KEGG ID":"C16600","MS1 Composite Spectrum":"(467.1423, 1145.62)(233.067, 5605.35)(293.0876, 2929.63)(294.0891, 716.03)(215.0568, 3205.99)(216.056, 1062.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2(3H)-Furanone","Annotations":"2(3H)-Furanone [ C4 H4 O2, overall=85.09, db=85.09, CAS ID=20825-71-2, KEGG ID=C17602, METLIN ID=71807 ]","CAS Number":"20825-71-2","ChEBI ID":"","Compound Name":"2(3H)-Furanone","Ionization mode":"+","Mass":"84.0207","Retention Time":"0.95049995","Score":"85.09","KEGG ID":"C17602","MS1 Composite Spectrum":"(85.0284, 4223.67)(102.0544, 27076.47)(103.0574, 1629.83)(186.0781, 2166.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl Succinic acid","Annotations":"2,2-Dimethyl Succinic acid [ C6 H10 O4, overall=86.29, db=86.29, Lipid ID=LMFA01170080, CAS ID=597-43-3, METLIN ID=6473, HMP ID=HMDB02074 ]","CAS Number":"597-43-3","ChEBI ID":"","Compound Name":"2,2-Dimethyl Succinic acid","Ionization mode":"+","Mass":"146.0585","Retention Time":"3.9573333","Score":"86.29","KEGG ID":"","MS1 Composite Spectrum":"(129.0548, 13994.66)(169.0475, 48240.56)(170.0512, 3695.64)(147.0656, 16473.23)(164.0922, 6341.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O4","Frequency":"6","HMP ID":"HMDB02074","LMP ID":"LMFA01170080"},{"Metabolite":"2,3-dinor, 6-keto-PGF1?","Annotations":"2,3-dinor, 6-keto-PGF1? [ C18 H30 O6, overall=58.15, db=58.15, Lipid ID=LMFA03010089, METLIN ID=36156 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor, 6-keto-PGF1?","Ionization mode":"+","Mass":"359.231","Retention Time":"10.6275","Score":"58.15","KEGG ID":"","MS1 Composite Spectrum":"(360.2383, 6435.55)(361.2399, 2593.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"6","HMP ID":"","LMP ID":"LMFA03010089"},{"Metabolite":"2,4-Dichloro-3-oxoadipate","Annotations":"2,4-Dichloro-3-oxoadipate [ C6 H6 Cl2 O5, overall=54.69, db=54.69, KEGG ID=C18244, METLIN ID=72090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Dichloro-3-oxoadipate","Ionization mode":"-","Mass":"287.9814","Retention Time":"0.8306666","Score":"54.69","KEGG ID":"C18244","MS1 Composite Spectrum":"(286.9741, 10117.09)(287.9759, 3384.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 Cl2 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone","Annotations":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone [ C18 H18 O4, overall=53.44, db=53.44, Lipid ID=LMPK12120225, METLIN ID=52029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone","Ionization mode":"+","Mass":"298.1172","Retention Time":"3.6858332","Score":"53.44","KEGG ID":"","MS1 Composite Spectrum":"(321.1061, 3120.25)(299.1245, 4848.52)(300.1368, 1575.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O4","Frequency":"6","HMP ID":"","LMP ID":"LMPK12120225"},{"Metabolite":"2-Amino-2-methylbutanoate","Annotations":"2-Amino-2-methylbutanoate [ C5 H11 N O2, overall=86.45, db=86.45, KEGG ID=C03571, METLIN ID=66000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-2-methylbutanoate","Ionization mode":"-","Mass":"117.0791","Retention Time":"1.2745","Score":"86.45","KEGG ID":"C03571","MS1 Composite Spectrum":"(116.0719, 23191.23)(117.0757, 1045.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone +1.397","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=52.10, db=52.10, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone +1.397","Ionization mode":"+","Mass":"165.0793","Retention Time":"1.397","Score":"52.1","KEGG ID":"","MS1 Composite Spectrum":"(166.0867, 37515.29)(167.0852, 9478.99)(183.1133, 12673.58)(331.1629, 4798.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate","Annotations":"2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate [ C9 H16 N5 O15 P3, overall=49.15, db=49.15, METLIN ID=5984, HMP ID=HMDB01073 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate","Ionization mode":"+","Mass":"526.9897","Retention Time":"6.4366665","Score":"49.15","KEGG ID":"","MS1 Composite Spectrum":"(527.997, 107829.67)(529.0, 5810.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N5 O15 P3","Frequency":"6","HMP ID":"HMDB01073","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate +3.3771667","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=46.52, db=46.52, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate +3.3771667","Ionization mode":"+","Mass":"145.0745","Retention Time":"3.3771667","Score":"46.52","KEGG ID":"C05825","MS1 Composite Spectrum":"(168.0644, 3097.24)(146.0816, 20556.87)(291.1544, 2118.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate","Annotations":"2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=49.47, db=49.47, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-C-Methyl-D-erythritol 4-phosphate","Ionization mode":"-","Mass":"216.0399","Retention Time":"0.9306667","Score":"49.47","KEGG ID":"C11434","MS1 Composite Spectrum":"(215.0327, 87229.03)(216.0362, 7095.38)(217.0301, 33680.08)(275.0551, 1642.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 O7 P","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2E,4E-Hexadienyl acetate","Annotations":"2E,4E-Hexadienyl acetate [ C8 H12 O2, overall=84.39, db=84.39, Lipid ID=LMFA05000228, METLIN ID=46179 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,4E-Hexadienyl acetate","Ionization mode":"+","Mass":"140.084","Retention Time":"1.3948334","Score":"84.39","KEGG ID":"","MS1 Composite Spectrum":"(303.1543, 7353.52)(304.1503, 2538.68)(158.1179, 78332.55)(159.1205, 9257.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O2","Frequency":"6","HMP ID":"","LMP ID":"LMFA05000228"},{"Metabolite":"2methyl-3-ketovaleric acid +1.1388334","Annotations":"2methyl-3-ketovaleric acid [ C5 H8 O3, overall=47.61, db=47.61, Lipid ID=LMFA01060192, METLIN ID=45873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2methyl-3-ketovaleric acid +1.1388334","Ionization mode":"+","Mass":"116.0475","Retention Time":"1.1388334","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(99.0441, 13623.36)(117.0548, 11581.32)(134.0811, 3972.49)(250.13, 4736.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3","Frequency":"6","HMP ID":"","LMP ID":"LMFA01060192"},{"Metabolite":"2-methyl-tridecanedioic acid +8.999667","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=47.64, db=47.64, Lipid ID=LMFA01170015, METLIN ID=74906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid +8.999667","Ionization mode":"+","Mass":"275.2078","Retention Time":"8.999667","Score":"47.64","KEGG ID":"","MS1 Composite Spectrum":"(276.2151, 20330.06)(277.2097, 3768.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"6","HMP ID":"","LMP ID":"LMFA01170015"},{"Metabolite":"2-O-Acetylpseudolycorine","Annotations":"2-O-Acetylpseudolycorine [ C18 H21 N O5, overall=72.86, db=72.86, KEGG ID=C12237, METLIN ID=69384 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-O-Acetylpseudolycorine","Ionization mode":"+","Mass":"331.1423","Retention Time":"3.768","Score":"72.86","KEGG ID":"C12237","MS1 Composite Spectrum":"(332.1496, 10531.76)(333.1532, 3013.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-(Pyrazol-1-yl)-L-alanine","Annotations":"3-(Pyrazol-1-yl)-L-alanine [ C6 H9 N3 O2, overall=73.41, db=73.41, CAS ID=10162-27-3, KEGG ID=C01162, METLIN ID=65565 ]","CAS Number":"10162-27-3","ChEBI ID":"","Compound Name":"3-(Pyrazol-1-yl)-L-alanine","Ionization mode":"+","Mass":"155.07","Retention Time":"1.5820001","Score":"73.41","KEGG ID":"C01162","MS1 Composite Spectrum":"(333.1305, 5911.68)(156.0773, 44058.0)(157.0848, 3760.0)(311.1462, 1269.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3,4-Dimethylbenzoic acid","Annotations":"3,4-Dimethylbenzoic acid [ C9 H10 O2, overall=86.73, db=86.73, CAS ID=619-04-5, METLIN ID=6565, HMP ID=HMDB02237 ]","CAS Number":"619-04-5","ChEBI ID":"","Compound Name":"3,4-Dimethylbenzoic acid","Ionization mode":"-","Mass":"150.0682","Retention Time":"7.3418336","Score":"86.73","KEGG ID":"","MS1 Composite Spectrum":"(149.061, 41771.43)(150.0642, 3469.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O2","Frequency":"6","HMP ID":"HMDB02237","LMP ID":""},{"Metabolite":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate","Annotations":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=62.85, db=62.85, CAS ID=141-37-7, KEGG ID=C19417, METLIN ID=73120 ]","CAS Number":"141-37-7","ChEBI ID":"","Compound Name":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate","Ionization mode":"+","Mass":"302.1476","Retention Time":"0.9815001","Score":"62.85","KEGG ID":"C19417","MS1 Composite Spectrum":"(303.1548, 44839.98)(304.1624, 12837.35)(305.1559, 3335.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-dioxo-decanoic acid +3.1081667","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=85.40, db=85.40, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid +3.1081667","Ionization mode":"+","Mass":"217.132","Retention Time":"3.1081667","Score":"85.4","KEGG ID":"","MS1 Composite Spectrum":"(218.1393, 30888.97)(219.1426, 3451.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"6","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3,7-Dimethyl-2Z,6-octadienyl acetate","Annotations":"3,7-Dimethyl-2Z,6-octadienyl acetate [ C12 H20 O2, overall=86.00, db=86.00, Lipid ID=LMFA05000242, METLIN ID=46193 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7-Dimethyl-2Z,6-octadienyl acetate","Ionization mode":"-","Mass":"196.1461","Retention Time":"9.891334","Score":"86","KEGG ID":"","MS1 Composite Spectrum":"(195.1388, 12453.22)(196.1419, 1852.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"6","HMP ID":"","LMP ID":"LMFA05000242"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.727333","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=96.66, db=96.66, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.727333","Ionization mode":"+","Mass":"390.2771","Retention Time":"9.727333","Score":"96.66","KEGG ID":"C11637","MS1 Composite Spectrum":"(373.2742, 12986.02)(374.2766, 4167.24)(413.266, 8204.46)(414.2734, 2396.01)(803.5423, 10425.78)(804.5472, 5904.59)(391.2842, 48302.8)(392.288, 12197.33)(393.2945, 2665.21)(408.3111, 43739.14)(409.3141, 11171.51)(781.5613, 3985.03)(782.5648, 2279.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.707999","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=78.01, db=78.01, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.707999","Ionization mode":"-","Mass":"390.2757","Retention Time":"9.707999","Score":"78.01","KEGG ID":"C11637","MS1 Composite Spectrum":"(779.5463, 1029.37)(389.2684, 33410.35)(390.2718, 9133.83)(435.2752, 20561.92)(436.2781, 5692.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.858167","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=78.58, db=78.58, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.858167","Ionization mode":"-","Mass":"406.2705","Retention Time":"7.858167","Score":"78.58","KEGG ID":"","MS1 Composite Spectrum":"(405.2633, 52955.24)(406.267, 13630.66)(451.2732, 734.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.398167","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=97.64, db=97.64, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.398167","Ionization mode":"-","Mass":"406.271","Retention Time":"8.398167","Score":"97.64","KEGG ID":"","MS1 Composite Spectrum":"(811.5358, 6735.11)(812.5396, 3756.58)(813.5403, 1243.07)(405.2638, 186793.06)(406.2669, 50971.08)(407.2698, 8002.29)(408.2734, 992.86)(451.2688, 7624.36)(452.2716, 2116.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.788667","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=99.28, db=99.28, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.788667","Ionization mode":"+","Mass":"372.2669","Retention Time":"7.788667","Score":"99.28","KEGG ID":"","MS1 Composite Spectrum":"(355.2632, 21366.88)(356.2666, 7124.84)(357.2668, 1189.07)(395.2555, 12437.43)(396.2598, 5503.34)(373.2742, 276184.9)(374.2772, 71169.09)(375.2804, 10240.13)(376.2823, 1061.07)(390.2998, 15055.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.3775","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=98.26, db=98.26, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.3775","Ionization mode":"+","Mass":"372.2664","Retention Time":"9.3775","Score":"98.26","KEGG ID":"","MS1 Composite Spectrum":"(355.2629, 15828.17)(356.2663, 4224.11)(373.2738, 41627.04)(374.2772, 11925.28)(375.2818, 2328.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"353.8645@0.90666676","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"353.8645@0.90666676","Ionization mode":"-","Mass":"353.8645","Retention Time":"0.90666676","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(352.8572, 4938.28)(353.8562, 870.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-Chloro-2-hydroxymuconic semialdehyde","Annotations":"3-Chloro-2-hydroxymuconic semialdehyde [ C6 H5 Cl O4, overall=66.43, db=66.43, KEGG ID=C16266, METLIN ID=71166 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Chloro-2-hydroxymuconic semialdehyde","Ionization mode":"-","Mass":"221.9955","Retention Time":"0.84533334","Score":"66.43","KEGG ID":"C16266","MS1 Composite Spectrum":"(220.9861, 3618.74)(221.9875, 1236.3)(222.9837, 2682.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 Cl O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=84.82, db=84.82, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine","Ionization mode":"+","Mass":"159.0903","Retention Time":"0.9921667","Score":"84.82","KEGG ID":"C02636","MS1 Composite Spectrum":"(182.0801, 3262.27)(160.0975, 259989.23)(161.1007, 23621.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine +3.9348333","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=71.39, db=71.39, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +3.9348333","Ionization mode":"+","Mass":"159.0905","Retention Time":"3.9348333","Score":"71.39","KEGG ID":"C02636","MS1 Composite Spectrum":"(142.0869, 3635.86)(182.0807, 3974.96)(160.0972, 14799.53)(161.1025, 1969.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-1-indanone","Annotations":"3-Hydroxy-1-indanone [ C9 H8 O2, overall=47.11, db=47.11, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ]","CAS Number":"26976-59-0","ChEBI ID":"","Compound Name":"3-Hydroxy-1-indanone","Ionization mode":"+","Mass":"148.0528","Retention Time":"3.4290001","Score":"47.11","KEGG ID":"C07720","MS1 Composite Spectrum":"(131.0502, 4113.58)(149.06, 6279.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-adipic acid","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=78.86, db=78.86, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid","Ionization mode":"+","Mass":"177.1005","Retention Time":"0.9383333","Score":"78.86","KEGG ID":"","MS1 Composite Spectrum":"(178.1079, 73955.82)(179.1085, 7283.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"6","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3'-Sialyllactosamine","Annotations":"3'-Sialyllactosamine [ C23 H40 N2 O18, overall=49.62, db=49.62, CAS ID=126151-66-4, METLIN ID=58489, HMP ID=HMDB06607 ]","CAS Number":"126151-66-4","ChEBI ID":"","Compound Name":"3'-Sialyllactosamine","Ionization mode":"-","Mass":"692.2501","Retention Time":"6.9309998","Score":"49.62","KEGG ID":"","MS1 Composite Spectrum":"(691.2428, 4876.92)(692.2461, 2402.3)(693.2549, 2518.91)(694.2602, 501.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N2 O18","Frequency":"6","HMP ID":"HMDB06607","LMP ID":""},{"Metabolite":"4-(N-Maleimido)phenyltrimethylammonium","Annotations":"4-(N-Maleimido)phenyltrimethylammonium [ C13 H15 N2 O2, overall=95.43, db=95.43, CAS ID=17804-54-5, KEGG ID=C13678, METLIN ID=69631 ]","CAS Number":"17804-54-5","ChEBI ID":"","Compound Name":"4-(N-Maleimido)phenyltrimethylammonium","Ionization mode":"+","Mass":"213.0798","Retention Time":"4.7185","Score":"95.43","KEGG ID":"C13678","MS1 Composite Spectrum":"(214.0878, 5535.01)(231.1136, 121807.45)(232.1171, 18531.83)(233.1224, 2890.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4,7-dioxo-octanoic acid +4.490667","Annotations":"4,7-dioxo-octanoic acid [ C8 H12 O4, overall=35.96, db=35.96, Lipid ID=LMFA01060156, METLIN ID=74790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7-dioxo-octanoic acid +4.490667","Ionization mode":"+","Mass":"172.0743","Retention Time":"4.490667","Score":"35.96","KEGG ID":"","MS1 Composite Spectrum":"(195.0637, 4158.54)(173.0825, 2072.07)(190.108, 7197.7)(191.1173, 1891.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O4","Frequency":"6","HMP ID":"","LMP ID":"LMFA01060156"},{"Metabolite":"407.6883@0.8925","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"407.6883@0.8925","Ionization mode":"-","Mass":"407.6883","Retention Time":"0.8925","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(860.3683, 7256.97)(861.3676, 5983.6)(862.3697, 6439.21)(406.682, 2528.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"426.4984@6.685167","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"426.4984@6.685167","Ionization mode":"+","Mass":"426.4984","Retention Time":"6.685167","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(444.5328, 9155.58)(871.0298, 6454.48)(872.0345, 1796.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"444.7833@6.176","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"444.7833@6.176","Ionization mode":"+","Mass":"444.7833","Retention Time":"6.176","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(445.7906, 52354.21)(446.7926, 4237.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"465.6486@0.89266676","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"465.6486@0.89266676","Ionization mode":"-","Mass":"465.6486","Retention Time":"0.89266676","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(976.2968, 6286.18)(977.2952, 5256.69)(978.2923, 6298.56)(464.6407, 7675.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"473.786@5.6890006","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"473.786@5.6890006","Ionization mode":"+","Mass":"473.786","Retention Time":"5.6890006","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(474.7934, 50653.28)(475.8002, 21137.09)(476.803, 1777.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"495.7992@5.7685","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"495.7992@5.7685","Ionization mode":"+","Mass":"495.7992","Retention Time":"5.7685","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(496.8065, 129021.19)(497.811, 15739.68)(498.8101, 1310.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-nitrotoluene","Annotations":"4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=86.70, db=86.70, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ]","CAS Number":"119-32-4","ChEBI ID":"","Compound Name":"4-Amino-2-nitrotoluene","Ionization mode":"+","Mass":"152.0588","Retention Time":"2.8690002","Score":"86.7","KEGG ID":"C18320","MS1 Composite Spectrum":"(175.0489, 2251.93)(153.0661, 45129.44)(154.0696, 3665.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-nitrotoluene +2.9259999","Annotations":"4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=85.33, db=85.33, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ]","CAS Number":"119-32-4","ChEBI ID":"","Compound Name":"4-Amino-2-nitrotoluene +2.9259999","Ionization mode":"+","Mass":"152.0588","Retention Time":"2.9259999","Score":"85.33","KEGG ID":"C18320","MS1 Composite Spectrum":"(175.0483, 2411.72)(153.0661, 41867.49)(154.0701, 3423.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4-Aminomethylindole +1.2696667","Annotations":"4-Aminomethylindole [ C9 H9 N2, overall=84.09, db=84.09, CAS ID=3468-18-6, METLIN ID=44973 ]","CAS Number":"3468-18-6","ChEBI ID":"","Compound Name":"4-Aminomethylindole +1.2696667","Ionization mode":"+","Mass":"145.0765","Retention Time":"1.2696667","Score":"84.09","KEGG ID":"","MS1 Composite Spectrum":"(168.0662, 20071.32)(169.0701, 2368.12)(313.1485, 3807.21)(146.0818, 2634.26)(291.1547, 1853.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4-Carboxy-4-hydroxy-2-oxoadipate -1.6894999","Annotations":"4-Carboxy-4-hydroxy-2-oxoadipate [ C7 H8 O8, overall=58.66, db=58.66, KEGG ID=C04115, METLIN ID=66119 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Carboxy-4-hydroxy-2-oxoadipate -1.6894999","Ionization mode":"-","Mass":"280.0457","Retention Time":"1.6894999","Score":"58.66","KEGG ID":"C04115","MS1 Composite Spectrum":"(279.0384, 25774.38)(280.0417, 3016.66)(281.0358, 8018.01)(282.0393, 952.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4E,9Z-Tetradecadienal","Annotations":"4E,9Z-Tetradecadienal [ C14 H24 O, overall=82.53, db=82.53, Lipid ID=LMFA06000174, METLIN ID=46464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4E,9Z-Tetradecadienal","Ionization mode":"+","Mass":"230.1636","Retention Time":"1.3553333","Score":"82.53","KEGG ID":"","MS1 Composite Spectrum":"(231.1709, 31500.54)(232.1745, 5101.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O","Frequency":"6","HMP ID":"","LMP ID":"LMFA06000174"},{"Metabolite":"4-Guanidino-1-butanol","Annotations":"4-Guanidino-1-butanol [ C5 H13 N3 O, overall=86.52, db=86.52, KEGG ID=C17146, METLIN ID=71589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Guanidino-1-butanol","Ionization mode":"+","Mass":"131.1062","Retention Time":"1.3966666","Score":"86.52","KEGG ID":"C17146","MS1 Composite Spectrum":"(132.1134, 75750.27)(133.116, 4164.59)(134.1175, 5145.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N3 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -3.6728334","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=99.56, db=99.56, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -3.6728334","Ionization mode":"-","Mass":"161.0475","Retention Time":"3.6728334","Score":"99.56","KEGG ID":"C16716","MS1 Composite Spectrum":"(321.0847, 748.18)(160.0403, 56263.32)(161.044, 6160.54)(206.0456, 157354.92)(207.0488, 17789.19)(208.0528, 2149.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4-keto palmitic acid +11.553833","Annotations":"4-keto palmitic acid [ C16 H30 O3, overall=65.51, db=65.51, Lipid ID=LMFA01060052, METLIN ID=35746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-keto palmitic acid +11.553833","Ionization mode":"+","Mass":"270.2201","Retention Time":"11.553833","Score":"65.51","KEGG ID":"","MS1 Composite Spectrum":"(253.2169, 1557.74)(293.2092, 6663.54)(294.2115, 2006.13)(271.227, 4971.53)(272.2268, 1532.08)(288.2541, 1717.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"6","HMP ID":"","LMP ID":"LMFA01060052"},{"Metabolite":"4-Methyl-3-oxoadipate -3.0295","Annotations":"4-Methyl-3-oxoadipate [ C7 H10 O5, overall=85.37, db=85.37, KEGG ID=C18312, METLIN ID=72148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methyl-3-oxoadipate -3.0295","Ionization mode":"-","Mass":"174.0529","Retention Time":"3.0295","Score":"85.37","KEGG ID":"C18312","MS1 Composite Spectrum":"(173.0453, 6220.7)(174.0499, 505.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.9370003","Annotations":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=80.37, db=80.37, Lipid ID=LMPK12050012, METLIN ID=47535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.9370003","Ionization mode":"-","Mass":"690.2342","Retention Time":"6.9370003","Score":"80.37","KEGG ID":"","MS1 Composite Spectrum":"(689.226, 5388.71)(690.2301, 1951.9)(691.2301, 977.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H36 O11","Frequency":"6","HMP ID":"","LMP ID":"LMPK12050012"},{"Metabolite":"4-Oxovalproic acid +4.5851665","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=45.73, db=45.73, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid +4.5851665","Ionization mode":"+","Mass":"158.0952","Retention Time":"4.5851665","Score":"45.73","KEGG ID":"C16655","MS1 Composite Spectrum":"(141.0914, 2835.66)(181.0861, 2363.26)(159.1039, 2600.19)(176.1287, 3554.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan","Annotations":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=83.66, db=83.66, Lipid ID=LMPK12020271, METLIN ID=47487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan","Ionization mode":"-","Mass":"286.1198","Retention Time":"6.1328335","Score":"83.66","KEGG ID":"","MS1 Composite Spectrum":"(285.1125, 10523.14)(286.116, 2076.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 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Spectrum":"(280.0925, 2866.15)(258.1091, 13190.25)(259.1103, 2631.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O5","Frequency":"6","HMP ID":"HMDB00982","LMP ID":""},{"Metabolite":"5-Phenyl-1,3-oxazinane-2,4-dione -3.5428333","Annotations":"5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=85.39, db=85.39, KEGG ID=C16596, METLIN ID=71253 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Phenyl-1,3-oxazinane-2,4-dione -3.5428333","Ionization mode":"-","Mass":"237.0634","Retention Time":"3.5428333","Score":"85.39","KEGG ID":"C16596","MS1 Composite Spectrum":"(236.0561, 22776.77)(237.06, 3065.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"614.708@6.761","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"614.708@6.761","Ionization mode":"+","Mass":"614.708","Retention Time":"6.761","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(615.7153, 75953.76)(616.7177, 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ID":"","LMP ID":""},{"Metabolite":"6-Benzylaminopurine +5.2613335","Annotations":"6-Benzylaminopurine [ C12 H11 N5, overall=47.55, db=47.55, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ]","CAS Number":"1214-39-7","ChEBI ID":"","Compound Name":"6-Benzylaminopurine +5.2613335","Ionization mode":"+","Mass":"225.1011","Retention Time":"5.2613335","Score":"47.55","KEGG ID":"C11263","MS1 Composite Spectrum":"(248.0901, 8943.81)(249.0964, 1425.1)(226.1086, 9123.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"73.9328@0.89616674","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"73.9328@0.89616674","Ionization mode":"+","Mass":"73.9328","Retention Time":"0.89616674","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(96.9218, 174290.72)(170.8552, 3312.01)(91.9666, 6900.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"793.4325@0.8928334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"793.4325@0.8928334","Ionization mode":"-","Mass":"793.4325","Retention Time":"0.8928334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(792.4263, 39116.3)(793.4474, 8356.36)(794.4233, 47517.03)(795.4294, 7970.7)(796.4204, 44661.0)(797.4241, 4764.33)(798.4183, 27222.55)(799.4267, 2444.29)(800.4187, 14651.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylxanthine -5.6036663","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=79.57, db=79.57, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ]","CAS Number":"552-62-5","ChEBI ID":"","Compound Name":"7-Methylxanthine -5.6036663","Ionization mode":"-","Mass":"166.0503","Retention Time":"5.6036663","Score":"79.57","KEGG ID":"C16353","MS1 Composite Spectrum":"(165.0437, 617109.7)(166.0465, 66746.26)(167.049, 6643.88)(211.0474, 3274.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"6","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid +0.955","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=84.91, db=84.91, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid +0.955","Ionization mode":"+","Mass":"161.1053","Retention Time":"0.955","Score":"84.91","KEGG ID":"C16590","MS1 Composite Spectrum":"(162.113, 29159.59)(163.1166, 2730.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid -7.2156663","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=90.57, db=90.57, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -7.2156663","Ionization mode":"-","Mass":"488.2428","Retention Time":"7.2156663","Score":"90.57","KEGG ID":"","MS1 Composite Spectrum":"(487.2351, 19285.35)(488.2387, 5476.91)(489.2359, 1693.39)(469.2248, 18230.41)(470.2278, 5329.95)(471.2271, 1181.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"6","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"8-(5-hexyl-furan-2-yl)-octanoic acid","Annotations":"8-(5-hexyl-furan-2-yl)-octanoic acid [ C18 H30 O3, overall=44.98, db=44.98, KEGG ID=C13798, METLIN ID=35959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-(5-hexyl-furan-2-yl)-octanoic acid","Ionization mode":"+","Mass":"294.2193","Retention Time":"11.806","Score":"44.98","KEGG ID":"C13798","MS1 Composite Spectrum":"(317.2099, 3163.07)(295.2259, 3232.57)(312.2536, 1974.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"807.4171@0.89166665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"807.4171@0.89166665","Ionization mode":"-","Mass":"807.4171","Retention Time":"0.89166665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(806.4098, 11130.63)(807.4341, 5358.12)(808.401, 18445.82)(809.4254, 3922.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"827.3796@0.89300007","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"827.3796@0.89300007","Ionization mode":"-","Mass":"827.3796","Retention Time":"0.89300007","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(826.3765, 10072.91)(827.4011, 2368.48)(828.372, 8551.67)(829.3937, 3068.55)(830.3792, 6818.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"831.3776@0.8931667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"831.3776@0.8931667","Ionization mode":"-","Mass":"831.3776","Retention Time":"0.8931667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(830.3703, 10957.47)(831.3951, 3110.68)(832.3778, 6446.06)(833.3907, 3186.94)(834.3974, 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1460.8)(879.6628, 923.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"897.351@0.89066666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"897.351@0.89066666","Ionization mode":"-","Mass":"897.351","Retention Time":"0.89066666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(896.3437, 2778.86)(897.3431, 2682.01)(898.3401, 4712.92)(899.3414, 3019.16)(900.3391, 2977.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"9,12-dioxo-dodecanoic acid +5.2725005","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=61.57, db=61.57, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid +5.2725005","Ionization mode":"+","Mass":"228.1369","Retention Time":"5.2725005","Score":"61.57","KEGG ID":"","MS1 Composite Spectrum":"(251.1261, 16255.2)(252.1325, 3370.64)(229.1444, 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1821.46)(910.3405, 4358.88)(911.3408, 2126.24)(912.3398, 4395.88)(913.346, 1551.85)(914.3389, 3761.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"96.0271@1.395","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"96.0271@1.395","Ionization mode":"+","Mass":"96.0271","Retention Time":"1.395","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(119.016, 5766.27)(120.0232, 1233.06)(114.0581, 4654.0)(210.0886, 10917.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"975.316@0.8925","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"975.316@0.8925","Ionization mode":"-","Mass":"975.316","Retention Time":"0.8925","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(974.3087, 3613.67)(975.3123, 3098.51)(976.299, 4029.35)(977.3019, 2623.08)(978.2946, 3611.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP 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ID":""},{"Metabolite":"Ala Phe Gln","Annotations":"Ala Phe Gln [ C17 H24 N4 O5, overall=73.24, db=73.24, METLIN ID=21055 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Phe Gln","Ionization mode":"+","Mass":"364.1747","Retention Time":"3.0848331","Score":"73.24","KEGG ID":"","MS1 Composite Spectrum":"(365.182, 11762.4)(366.1845, 2822.33)(367.1818, 1578.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N4 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"all-trans-hexaprenyl diphosphate +5.2238336","Annotations":"all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=96.52, db=96.52, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-hexaprenyl diphosphate +5.2238336","Ionization mode":"+","Mass":"603.3463","Retention Time":"5.2238336","Score":"96.52","KEGG ID":"C01230","MS1 Composite Spectrum":"(604.3536, 26324.48)(605.356, 8429.72)(606.36, 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Spectrum":"(233.1291, 52330.98)(234.1326, 8491.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Antimony tartrate","Annotations":"Antimony tartrate [ C8 H6 O12 Sb2, overall=35.99, db=35.99, CAS ID=28300-74-5, KEGG ID=C11340, METLIN ID=69003 ]","CAS Number":"28300-74-5","ChEBI ID":"","Compound Name":"Antimony tartrate","Ionization mode":"+","Mass":"552.8234","Retention Time":"5.9838333","Score":"35.99","KEGG ID":"C11340","MS1 Composite Spectrum":"(553.831, 17762.4)(554.8362, 6290.26)(555.8387, 1397.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O12 Sb2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Gln Arg","Annotations":"Arg Gln Arg [ C17 H34 N10 O5, overall=96.93, db=96.93, METLIN ID=19907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Gln Arg","Ionization mode":"+","Mass":"475.2994","Retention Time":"5.1716666","Score":"96.93","KEGG ID":"","MS1 Composite Spectrum":"(476.3042, 735145.6)(477.3078, 169367.52)(478.3094, 35341.29)(479.3125, 4967.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N10 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Aspidinol -6.5646667","Annotations":"Aspidinol [ C12 H16 O4, overall=83.44, db=83.44, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ]","CAS Number":"519-40-4","ChEBI ID":"","Compound Name":"Aspidinol -6.5646667","Ionization mode":"-","Mass":"284.1256","Retention Time":"6.5646667","Score":"83.44","KEGG ID":"C10673","MS1 Composite Spectrum":"(283.118, 12071.74)(284.1214, 1990.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Atraton","Annotations":"Atraton [ C9 H17 N5 O, overall=70.87, db=70.87, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ]","CAS Number":"1610-17-9","ChEBI ID":"","Compound Name":"Atraton","Ionization mode":"+","Mass":"233.1271","Retention Time":"1.3956667","Score":"70.87","KEGG 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Composite Spectrum":"(582.8288, 3029.1)(560.8446, 16897.31)(561.8365, 2816.37)(562.8386, 13342.67)(563.8314, 2397.37)(564.8318, 10381.49)(565.8291, 2811.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 Cl3 O10 S5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H16 O S2","Annotations":"[ C10 H16 O S2, overall=37.33, db=0.00, mfg=74.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H16 O S2","Ionization mode":"-","Mass":"216.0633","Retention Time":"1.3818334","Score":"37.33","KEGG ID":"","MS1 Composite Spectrum":"(431.1185, 3760.2)(432.1269, 951.33)(433.1288, 916.68)(215.0562, 12362.99)(216.0566, 2473.54)(275.0781, 2399.28)(261.0637, 1502.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H19 Cl N5 O4","Annotations":"[ C10 H19 Cl N5 O4, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H19 Cl N5 O4","Ionization 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Spectrum":"(222.0767, 3542.01)(421.1596, 1795.53)(200.0925, 19602.83)(201.0973, 2811.24)(399.1767, 10438.98)(400.1793, 3241.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H14 N7 O4","Annotations":"[ C11 H14 N7 O4, overall=42.92, db=0.00, mfg=85.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H14 N7 O4","Ionization mode":"+","Mass":"308.111","Retention Time":"2.9961665","Score":"42.92","KEGG ID":"","MS1 Composite Spectrum":"(331.0998, 12504.54)(332.103, 1818.55)(326.1452, 10326.35)(327.147, 1708.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N7 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H30 N5 O3","Annotations":"[ C11 H30 N5 O3, overall=41.26, db=0.00, mfg=82.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H30 N5 O3","Ionization mode":"+","Mass":"280.2355","Retention Time":"11.007668","Score":"41.26","KEGG ID":"","MS1 Composite Spectrum":"(303.2296, 1361.33)(281.2421, 26454.3)(282.2482, 3540.04)(283.2622, 716.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H30 N5 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H9 N2","Annotations":"[ C11 H9 N2, overall=25.85, db=0.00, mfg=51.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H9 N2","Ionization mode":"+","Mass":"169.0811","Retention Time":"1.3975","Score":"25.85","KEGG ID":"","MS1 Composite Spectrum":"(170.0844, 14157.58)(171.0788, 3443.42)(356.1984, 5937.99)(339.1733, 1218.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 N S5","Annotations":"[ C12 H2 N S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 N S5","Ionization mode":"+","Mass":"319.8794","Retention Time":"0.88400006","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(342.8683, 49221.95)(662.746, 7810.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 N S5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 N2 O12 S2","Annotations":"[ C12 H2 N2 O12 S2, overall=29.54, db=0.00, mfg=59.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 N2 O12 S2","Ionization mode":"+","Mass":"429.9062","Retention Time":"0.8785","Score":"29.54","KEGG ID":"","MS1 Composite Spectrum":"(430.9133, 43548.07)(431.9168, 3237.27)(860.8201, 1981.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 N2 O12 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 O8 S","Annotations":"[ C12 H2 O8 S, overall=29.88, db=0.00, mfg=59.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 O8 S","Ionization mode":"-","Mass":"305.9462","Retention Time":"0.6988333","Score":"29.88","KEGG ID":"","MS1 Composite Spectrum":"(304.9389, 4096.72)(305.9392, 737.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 O8 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H9 N5 O","Annotations":"[ C12 H9 N5 O, overall=42.42, db=0.00, mfg=84.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H9 N5 O","Ionization mode":"+","Mass":"239.0802","Retention Time":"2.3458333","Score":"42.42","KEGG ID":"","MS1 Composite Spectrum":"(240.0875, 34561.63)(241.0908, 4410.89)(257.1166, 3008.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 N5 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H13 N O5 S","Annotations":"[ C13 H13 N O5 S, overall=49.16, db=0.00, mfg=98.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H13 N O5 S","Ionization mode":"-","Mass":"295.0507","Retention Time":"3.4508333","Score":"49.16","KEGG ID":"","MS1 Composite Spectrum":"(294.0436, 60916.98)(295.0468, 10030.3)(296.0438, 3382.28)(297.0558, 506.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N O5 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 N4 O4","Annotations":"[ C13 H14 N4 O4, overall=39.94, db=0.00, mfg=79.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 N4 O4","Ionization mode":"+","Mass":"290.1006","Retention Time":"3.2294998","Score":"39.94","KEGG ID":"","MS1 Composite Spectrum":"(313.0898, 23396.13)(314.0957, 3068.27)(308.1345, 22880.97)(309.1391, 4260.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H17 Cl3 N2 O16","Annotations":"[ C13 H17 Cl3 N2 O16, overall=45.61, db=0.00, mfg=91.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H17 Cl3 N2 O16","Ionization mode":"-","Mass":"561.9655","Retention Time":"5.0276666","Score":"45.61","KEGG ID":"","MS1 Composite Spectrum":"(560.958, 3161.84)(561.9624, 787.75)(562.9537, 3223.26)(563.9597, 488.83)(564.9488, 1175.62)(606.9614, 1249.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 Cl3 N2 O16","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H2 Cl2 O8 S4","Annotations":"[ C13 H2 Cl2 O8 S4, overall=29.92, db=0.00, mfg=59.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H2 Cl2 O8 S4","Ionization mode":"-","Mass":"483.7981","Retention Time":"0.8785","Score":"29.92","KEGG ID":"","MS1 Composite Spectrum":"(1012.5966, 1699.88)(1013.5846, 862.12)(482.7908, 27857.57)(483.7953, 1036.45)(484.7879, 13838.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H2 Cl2 O8 S4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H2 O4 S5","Annotations":"[ C13 H2 O4 S5, overall=34.09, db=0.00, mfg=68.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H2 O4 S5","Ionization mode":"-","Mass":"381.8598","Retention Time":"0.8756666","Score":"34.09","KEGG ID":"","MS1 Composite Spectrum":"(822.7286, 2986.19)(823.7292, 734.15)(824.724, 2177.59)(825.7193, 765.04)(380.8533, 7219.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H2 O4 S5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H27 N8 O3","Annotations":"[ C13 H27 N8 O3, overall=49.23, db=0.00, mfg=98.45 ]","CAS Number":"","ChEBI ID":"","Compound 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ID":"","Compound Name":"C8 H17 N O3","Ionization mode":"+","Mass":"175.1213","Retention Time":"1.650333","Score":"49.3","KEGG ID":"","MS1 Composite Spectrum":"(158.117, 1494.23)(198.1122, 4217.04)(176.1286, 189114.1)(177.132, 17372.81)(178.1337, 2047.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 Cl2 N3 O10 S","Annotations":"[ C8 H2 Cl2 N3 O10 S, overall=41.82, db=0.00, mfg=83.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 Cl2 N3 O10 S","Ionization mode":"+","Mass":"401.8824","Retention Time":"0.8828333","Score":"41.82","KEGG ID":"","MS1 Composite Spectrum":"(424.8718, 34237.21)(425.8768, 2162.8)(426.8683, 22700.11)(826.7538, 6599.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 Cl2 N3 O10 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14 N4 O2","Annotations":"[ C9 H14 N4 O2, overall=42.89, db=0.00, mfg=85.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14 N4 O2","Ionization mode":"+","Mass":"210.1111","Retention Time":"1.6898333","Score":"42.89","KEGG ID":"","MS1 Composite Spectrum":"(233.1004, 29542.85)(234.1035, 2950.1)(211.1196, 21298.19)(228.1467, 14845.37)(229.1505, 6904.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 N7 O2","Annotations":"[ C9 H8 N7 O2, overall=32.69, db=0.00, mfg=65.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 N7 O2","Ionization mode":"-","Mass":"246.0735","Retention Time":"1.3846668","Score":"32.69","KEGG ID":"","MS1 Composite Spectrum":"(245.0663, 3816.74)(246.0643, 1301.55)(305.0873, 7521.72)(306.0879, 1835.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N7 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10598 +6.008167","Annotations":"CAY10598 [ C21 H29 N5 O2, overall=57.62, db=57.62, CAS ID=346673-06-1, METLIN ID=45515 ]","CAS Number":"346673-06-1","ChEBI ID":"","Compound Name":"CAY10598 +6.008167","Ionization mode":"+","Mass":"400.2557","Retention Time":"6.008167","Score":"57.62","KEGG ID":"","MS1 Composite Spectrum":"(401.263, 163680.47)(402.2656, 18727.76)(403.2685, 1066.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 N5 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"CG 4305","Annotations":"CG 4305 [ C25 H32 O4, overall=70.45, db=70.45, METLIN ID=45349 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CG 4305","Ionization mode":"-","Mass":"456.2532","Retention Time":"8.9955","Score":"70.45","KEGG ID":"","MS1 Composite Spectrum":"(455.2457, 5338.57)(456.2497, 1642.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -7.4361663","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=98.12, db=98.12, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -7.4361663","Ionization mode":"-","Mass":"472.2473","Retention Time":"7.4361663","Score":"98.12","KEGG ID":"","MS1 Composite Spectrum":"(943.4908, 4292.74)(944.4947, 2222.63)(945.4955, 1245.29)(471.2417, 330327.8)(472.2442, 89947.11)(473.2435, 27180.77)(474.2445, 5702.11)(475.2463, 932.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"6","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -8.198167","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=92.03, db=92.03, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -8.198167","Ionization mode":"-","Mass":"472.2477","Retention Time":"8.198167","Score":"92.03","KEGG ID":"","MS1 Composite Spectrum":"(471.2407, 16350.14)(472.2431, 4561.81)(473.2418, 1391.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"6","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -8.3376665","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=96.99, db=96.99, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -8.3376665","Ionization mode":"-","Mass":"472.2481","Retention Time":"8.3376665","Score":"96.99","KEGG ID":"","MS1 Composite Spectrum":"(943.492, 103459.05)(944.4955, 55669.58)(945.4954, 24194.57)(946.4951, 8952.38)(947.4997, 2796.14)(471.2412, 922920.0)(472.2447, 258185.92)(473.2435, 71296.05)(474.2443, 15463.55)(475.2446, 2490.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"6","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Chlorate","Annotations":"Chlorate [ Cl H O3, overall=47.59, db=47.59, CAS ID=14866-68-3, KEGG ID=C01485, METLIN ID=58081, HMP ID=HMDB02036 ]","CAS Number":"14866-68-3","ChEBI ID":"","Compound Name":"Chlorate","Ionization mode":"+","Mass":"83.9615","Retention Time":"0.8848333","Score":"47.59","KEGG ID":"C01485","MS1 Composite Spectrum":"(106.9507, 25076.08)(190.9122, 5535.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"Cl H O3","Frequency":"6","HMP ID":"HMDB02036","LMP ID":""},{"Metabolite":"cholesterol sulfate","Annotations":"cholesterol sulfate [ C27 H46 O4 S, overall=93.64, db=93.64, Lipid ID=LMST05020016, CAS ID=1256-86-6, KEGG ID=C18043, METLIN ID=5625, HMP ID=HMDB00653 ]","CAS Number":"1256-86-6","ChEBI ID":"","Compound Name":"cholesterol sulfate","Ionization mode":"-","Mass":"466.3103","Retention Time":"13.266","Score":"93.64","KEGG ID":"C18043","MS1 Composite Spectrum":"(465.303, 11851.17)(466.3059, 3642.84)(467.3053, 1340.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O4 S","Frequency":"6","HMP ID":"HMDB00653","LMP ID":"LMST05020016"},{"Metabolite":"ciclopirox","Annotations":"ciclopirox [ C12 H17 N O2, overall=85.50, db=85.50, CAS ID=29342-05-0, METLIN ID=3961 ]","CAS Number":"29342-05-0","ChEBI ID":"","Compound Name":"ciclopirox","Ionization mode":"+","Mass":"207.1265","Retention Time":"3.7878335","Score":"85.5","KEGG ID":"","MS1 Composite Spectrum":"(208.1336, 28800.33)(209.1374, 4189.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"cis-2-Carboxycyclohexyl-acetic acid","Annotations":"cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=45.06, db=45.06, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ]","CAS Number":"14715-37-8","ChEBI ID":"","Compound Name":"cis-2-Carboxycyclohexyl-acetic acid","Ionization mode":"+","Mass":"186.09","Retention Time":"5.2615","Score":"45.06","KEGG ID":"C14112","MS1 Composite Spectrum":"(169.088, 2310.21)(209.0793, 4867.61)(187.0972, 12925.32)(204.1236, 7917.69)(205.1294, 1412.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +1.6605","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=77.34, db=77.34, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +1.6605","Ionization mode":"+","Mass":"219.1126","Retention Time":"1.6605","Score":"77.34","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.1199, 54228.49)(221.1145, 9274.52)(222.1141, 1574.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Crassin Acetate +5.5943336","Annotations":"Crassin Acetate [ C22 H32 O5, overall=71.67, db=71.67, CAS ID=28068-69-1, METLIN ID=43734 ]","CAS Number":"28068-69-1","ChEBI ID":"","Compound Name":"Crassin Acetate +5.5943336","Ionization mode":"+","Mass":"359.1995","Retention Time":"5.5943336","Score":"71.67","KEGG ID":"","MS1 Composite Spectrum":"(377.2334, 15124.51)(378.2363, 2450.39)(736.4313, 7540.27)(737.4358, 2239.01)(738.4363, 1120.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Lys His -6.1503334","Annotations":"Cys Lys His [ C15 H26 N6 O4 S, overall=92.05, db=92.05, METLIN ID=22280 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Lys His -6.1503334","Ionization mode":"-","Mass":"386.1751","Retention Time":"6.1503334","Score":"92.05","KEGG ID":"","MS1 Composite Spectrum":"(385.1679, 17447.2)(386.1707, 3699.11)(387.1674, 1405.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N6 O4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Phe Ile","Annotations":"Cys Phe Ile [ C18 H27 N3 O4 S, overall=54.42, db=54.42, METLIN ID=17559 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Phe Ile","Ionization mode":"+","Mass":"381.1753","Retention Time":"1.0556666","Score":"54.42","KEGG ID":"","MS1 Composite Spectrum":"(404.1639, 6348.24)(382.1824, 12658.69)(383.1855, 2056.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N3 O4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Decenedioic acid +4.6705003","Annotations":"Decenedioic acid [ C10 H16 O4, overall=75.46, db=75.46, CAS ID=72879-22-2, METLIN ID=5578, HMP ID=HMDB00603 ]","CAS Number":"72879-22-2","ChEBI ID":"","Compound Name":"Decenedioic acid +4.6705003","Ionization mode":"+","Mass":"200.1055","Retention Time":"4.6705003","Score":"75.46","KEGG ID":"","MS1 Composite Spectrum":"(183.1021, 15798.39)(184.105, 2796.54)(223.096, 2898.68)(201.112, 2496.32)(218.1393, 11309.68)(219.1417, 1830.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"6","HMP ID":"HMDB00603","LMP ID":""},{"Metabolite":"Derricin","Annotations":"Derricin [ C21 H22 O3, overall=68.80, db=68.80, Lipid ID=LMPK12120009, METLIN ID=51815 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Derricin","Ionization mode":"+","Mass":"322.1536","Retention Time":"5.3128333","Score":"68.8","KEGG ID":"","MS1 Composite Spectrum":"(345.1434, 4977.98)(346.1443, 1584.71)(323.1608, 23799.9)(324.1639, 5123.96)(325.1698, 1578.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O3","Frequency":"6","HMP ID":"","LMP ID":"LMPK12120009"},{"Metabolite":"Desmethyl fluvoxamine +5.174333","Annotations":"Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=62.65, db=62.65, CAS ID=192876-02-1, METLIN ID=85030 ]","CAS Number":"192876-02-1","ChEBI ID":"","Compound Name":"Desmethyl fluvoxamine +5.174333","Ionization mode":"+","Mass":"304.1431","Retention Time":"5.174333","Score":"62.65","KEGG ID":"","MS1 Composite Spectrum":"(327.1324, 11627.17)(328.1366, 2982.9)(305.1503, 23140.42)(306.154, 5063.42)(307.1579, 1401.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 F3 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride +1.2064999","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=93.30, db=93.30, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride +1.2064999","Ionization mode":"+","Mass":"324.106","Retention Time":"1.2064999","Score":"93.3","KEGG ID":"C04420","MS1 Composite Spectrum":"(347.0948, 70373.06)(348.0981, 9174.88)(349.1075, 3341.09)(671.2007, 2573.87)(325.1174, 1454.82)(342.1397, 13102.82)(343.1488, 1458.63)(344.1508, 2151.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride +1.2639999","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=80.86, db=80.86, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride +1.2639999","Ionization mode":"+","Mass":"346.0877","Retention Time":"1.2639999","Score":"80.86","KEGG ID":"C04420","MS1 Composite Spectrum":"(329.0845, 2593.08)(347.0948, 36304.83)(348.0988, 6231.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride +1.3396667","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=84.91, db=84.91, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride +1.3396667","Ionization mode":"+","Mass":"324.1057","Retention Time":"1.3396667","Score":"84.91","KEGG ID":"C04420","MS1 Composite Spectrum":"(347.0949, 145653.33)(348.0986, 19901.85)(342.1396, 42478.81)(343.1463, 6784.79)(344.1516, 5926.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructuronic acid","Annotations":"D-Fructuronic acid [ C6 H10 O7, overall=86.79, db=86.79, CAS ID=13425-76-8, KEGG ID=C00905, METLIN ID=3330 ]","CAS Number":"13425-76-8","ChEBI ID":"","Compound Name":"D-Fructuronic acid","Ionization mode":"-","Mass":"194.0425","Retention Time":"0.9211667","Score":"86.79","KEGG ID":"C00905","MS1 Composite Spectrum":"(193.0352, 26648.32)(194.0386, 1837.53)(253.0568, 1762.67)(175.0242, 1796.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)","Annotations":"DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) [ C45 H70 O5, overall=91.25, db=91.25, METLIN ID=59184, HMP ID=HMDB07721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)","Ionization mode":"+","Mass":"690.5221","Retention Time":"13.123","Score":"91.25","KEGG ID":"","MS1 Composite Spectrum":"(713.5117, 6088.88)(714.5134, 2480.25)(691.5308, 71900.91)(692.5332, 30702.69)(693.5338, 9058.0)(694.5353, 2760.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H70 O5","Frequency":"6","HMP ID":"HMDB07721","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +5.4789996","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=92.48, db=92.48, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +5.4789996","Ionization mode":"+","Mass":"324.169","Retention Time":"5.4789996","Score":"92.48","KEGG ID":"","MS1 Composite Spectrum":"(347.1579, 5636.63)(348.1568, 1327.24)(325.1766, 36720.6)(326.1805, 6802.98)(327.1861, 1725.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyl selenide","Annotations":"Dimethyl selenide [ C2 H6 Se, overall=66.37, db=66.37, CAS ID=593-79-3, KEGG ID=C02535, METLIN ID=65783 ]","CAS Number":"593-79-3","ChEBI ID":"","Compound Name":"Dimethyl selenide","Ionization mode":"-","Mass":"163.9902","Retention Time":"0.82100004","Score":"66.37","KEGG ID":"C02535","MS1 Composite Spectrum":"(162.983, 31794.86)(163.9864, 1425.82)(164.996, 520.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H6 Se","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=97.74, db=97.74, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate","Ionization mode":"+","Mass":"469.2573","Retention Time":"6.5235004","Score":"97.74","KEGG ID":"C13441","MS1 Composite Spectrum":"(470.2646, 17389.78)(471.2678, 5169.75)(472.2704, 1395.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate +6.585833","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=99.24, db=99.24, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate +6.585833","Ionization mode":"+","Mass":"469.2577","Retention Time":"6.585833","Score":"99.24","KEGG ID":"C13441","MS1 Composite Spectrum":"(492.248, 1902.06)(470.2655, 275154.56)(471.2687, 83186.0)(472.2717, 14848.97)(473.2742, 1945.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +8.779167","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=29.28, db=29.28, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +8.779167","Ionization mode":"+","Mass":"588.2945","Retention Time":"8.779167","Score":"29.28","KEGG ID":"C19704","MS1 Composite Spectrum":"(611.2847, 1464.07)(589.303, 8337.44)(590.3048, 3482.97)(591.3173, 5477.3)(592.3205, 2773.9)(593.3339, 2001.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Divinylchlorophyll a +12.409667","Annotations":"Divinylchlorophyll a [ C55 H70 Mg N4 O5, overall=68.87, db=68.87, CAS ID=, KEGG ID=C11850, METLIN ID=63919 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Divinylchlorophyll a +12.409667","Ionization mode":"+","Mass":"907.5439","Retention Time":"12.409667","Score":"68.87","KEGG ID":"C11850","MS1 Composite Spectrum":"(908.5512, 10198.95)(909.5526, 5937.94)(910.5583, 2000.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H70 Mg N4 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Docosahexaenoyl Serotonin +6.236","Annotations":"Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=55.07, db=55.07, CAS ID=283601-58-1, METLIN ID=62951 ]","CAS Number":"283601-58-1","ChEBI ID":"","Compound Name":"Docosahexaenoyl Serotonin +6.236","Ionization mode":"+","Mass":"508.3046","Retention Time":"6.236","Score":"55.07","KEGG ID":"","MS1 Composite Spectrum":"(509.3119, 80212.27)(510.3159, 13603.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"dolichyl D-xylosyl phosphates +12.339667","Annotations":"dolichyl D-xylosyl phosphates [ C30 H53 O8 P, overall=60.23, db=60.23, Lipid ID=LMPR03080011, KEGG ID=C01191, METLIN ID=53859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dolichyl D-xylosyl phosphates +12.339667","Ionization mode":"+","Mass":"555.3247","Retention Time":"12.339667","Score":"60.23","KEGG ID":"C01191","MS1 Composite Spectrum":"(573.3587, 10920.93)(574.3612, 3184.66)(1128.6818, 2046.82)(1129.6849, 1395.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H53 O8 P","Frequency":"6","HMP ID":"","LMP ID":"LMPR03080011"},{"Metabolite":"D-Phenyllactic acid +5.6229997","Annotations":"D-Phenyllactic acid [ C9 H10 O3, overall=39.34, db=39.34, METLIN ID=5547, HMP ID=HMDB00563 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phenyllactic acid +5.6229997","Ionization mode":"+","Mass":"166.0641","Retention Time":"5.6229997","Score":"39.34","KEGG ID":"","MS1 Composite Spectrum":"(189.0529, 4110.94)(167.0729, 1286.57)(184.0981, 10402.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O3","Frequency":"6","HMP ID":"HMDB00563","LMP ID":""},{"Metabolite":"D-Phe-Pro-Arg-CH2Cl","Annotations":"D-Phe-Pro-Arg-CH2Cl [ C21 H31 Cl N6 O3, overall=57.93, db=57.93, KEGG ID=C02828, METLIN ID=65847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phe-Pro-Arg-CH2Cl","Ionization mode":"+","Mass":"467.2421","Retention Time":"6.4085","Score":"57.93","KEGG ID":"C02828","MS1 Composite Spectrum":"(468.2489, 21967.31)(469.2525, 7077.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 Cl N6 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Dyphylline +1.18","Annotations":"Dyphylline [ C10 H14 N4 O4, overall=86.82, db=86.82, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ]","CAS Number":"479-18-5","ChEBI ID":"","Compound Name":"Dyphylline +1.18","Ionization mode":"+","Mass":"254.1007","Retention Time":"1.18","Score":"86.82","KEGG ID":"C07819","MS1 Composite Spectrum":"(277.0906, 34750.5)(278.0937, 4182.89)(255.1077, 5728.41)(272.1338, 7949.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Echlomezole","Annotations":"Echlomezole [ C5 H5 Cl3 N2 O S, overall=56.60, db=56.60, CAS ID=2593-15-9, KEGG ID=C18460, METLIN ID=72266 ]","CAS Number":"2593-15-9","ChEBI ID":"","Compound Name":"Echlomezole","Ionization mode":"-","Mass":"291.9221","Retention Time":"5.604667","Score":"56.6","KEGG ID":"C18460","MS1 Composite Spectrum":"(290.9148, 23152.64)(291.9166, 3240.84)(292.9128, 13694.54)(293.9142, 1835.14)(294.9089, 2732.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 Cl3 N2 O S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"ent-Corey PG-Lactone Diol +5.355833","Annotations":"ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=82.94, db=82.94, METLIN ID=64780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Corey PG-Lactone Diol +5.355833","Ionization mode":"+","Mass":"268.1679","Retention Time":"5.355833","Score":"82.94","KEGG ID":"","MS1 Composite Spectrum":"(251.161, 1386.97)(269.1752, 17493.91)(270.1777, 3346.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-p-coumarate","Annotations":"Ethyl-p-coumarate [ C11 H12 O3, overall=56.47, db=56.47, CAS ID=2979-06-8, METLIN ID=84964 ]","CAS Number":"6/8/2979","ChEBI ID":"","Compound Name":"Ethyl-p-coumarate","Ionization mode":"+","Mass":"192.0815","Retention Time":"1.0198333","Score":"56.47","KEGG ID":"","MS1 Composite Spectrum":"(215.0705, 15229.1)(216.0636, 1809.43)(217.0679, 8315.37)(407.1537, 5401.53)(193.088, 9324.94)(210.1151, 34450.91)(211.1159, 3246.01)(385.1708, 1406.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Euphorbia factor Ti2","Annotations":"Euphorbia factor Ti2 [ C32 H42 O7, overall=56.89, db=56.89, CAS ID=64180-96-7, KEGG ID=C09091, METLIN ID=67420 ]","CAS Number":"64180-96-7","ChEBI ID":"","Compound Name":"Euphorbia factor Ti2","Ionization mode":"-","Mass":"538.2899","Retention Time":"10.5876665","Score":"56.89","KEGG ID":"C09091","MS1 Composite Spectrum":"(537.2826, 4618.44)(538.2847, 1380.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Famciclovir","Annotations":"Famciclovir [ C14 H19 N5 O4, overall=78.65, db=78.65, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ]","CAS Number":"104227-87-4","ChEBI ID":"","Compound Name":"Famciclovir","Ionization mode":"+","Mass":"321.143","Retention Time":"1.2231667","Score":"78.65","KEGG ID":"C06993","MS1 Composite Spectrum":"(322.1499, 13205.44)(323.1536, 2645.29)(324.1612, 1197.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N5 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Fuberidazole","Annotations":"Fuberidazole [ C11 H8 N2 O, overall=54.42, db=54.42, CAS ID=3878-19-1, KEGG ID=C18737, METLIN ID=72512 ]","CAS Number":"3878-19-1","ChEBI ID":"","Compound Name":"Fuberidazole","Ionization mode":"+","Mass":"184.0619","Retention Time":"0.8843334","Score":"54.42","KEGG ID":"C18737","MS1 Composite Spectrum":"(207.051, 31102.52)(208.0542, 2452.69)(209.0497, 2205.6)(185.0704, 3788.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 N2 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +1.1775","Annotations":"Gabaculine [ C7 H9 N O2, overall=90.72, db=90.72, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +1.1775","Ionization mode":"+","Mass":"139.0635","Retention Time":"1.1775","Score":"90.72","KEGG ID":"C12110","MS1 Composite Spectrum":"(140.0708, 137711.97)(141.0713, 13073.28)(142.0814, 2086.37)(157.098, 2034.17)(296.1574, 1141.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin C1a","Annotations":"Gentamicin C1a [ C19 H39 N5 O7, overall=80.46, db=80.46, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ]","CAS Number":"26098-04-4","ChEBI ID":"","Compound Name":"Gentamicin C1a","Ionization mode":"+","Mass":"471.2677","Retention Time":"5.0485","Score":"80.46","KEGG ID":"C00908","MS1 Composite Spectrum":"(472.275, 13643.18)(473.2784, 3310.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin X2 -10.571","Annotations":"Gentamicin X2 [ C19 H38 N4 O10, overall=89.98, db=89.98, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ]","CAS Number":"36889-17-5","ChEBI ID":"","Compound Name":"Gentamicin X2 -10.571","Ionization mode":"-","Mass":"528.2655","Retention Time":"10.571","Score":"89.98","KEGG ID":"C17702","MS1 Composite Spectrum":"(527.2582, 9730.16)(528.2618, 2608.72)(529.2667, 777.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N4 O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Tyr Pro","Annotations":"Glu Tyr Pro [ C19 H25 N3 O7, overall=95.66, db=95.66, METLIN ID=22873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Tyr Pro","Ionization mode":"-","Mass":"407.168","Retention Time":"3.4086666","Score":"95.66","KEGG ID":"","MS1 Composite Spectrum":"(406.1607, 30892.6)(407.1637, 7140.86)(408.1669, 1200.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N3 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Asp Gly","Annotations":"Gly Asp Gly [ C8 H13 N3 O6, overall=71.23, db=71.23, METLIN ID=16761 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Asp Gly","Ionization mode":"-","Mass":"247.0819","Retention Time":"5.1796665","Score":"71.23","KEGG ID":"","MS1 Composite Spectrum":"(493.1553, 3116.99)(494.1589, 789.29)(495.1541, 564.43)(246.0748, 12538.93)(247.075, 1576.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gly His Phe","Annotations":"Gly His Phe [ C17 H21 N5 O4, overall=45.90, db=45.90, METLIN ID=17499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly His Phe","Ionization mode":"+","Mass":"377.1688","Retention Time":"1.6211667","Score":"45.9","KEGG ID":"","MS1 Composite Spectrum":"(360.1674, 3968.47)(378.1761, 3015.9)(379.175, 1246.12)(380.1692, 3671.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N5 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine +1.3846666","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=47.95, db=47.95, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine +1.3846666","Ionization mode":"+","Mass":"188.1169","Retention Time":"1.3846666","Score":"47.95","KEGG ID":"C02155","MS1 Composite Spectrum":"(171.1128, 2125.29)(211.1085, 5356.28)(399.2263, 1799.53)(189.1245, 12218.02)(190.1212, 4855.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"6","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Glycyl-L-leucine +3.6463335","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=83.21, db=83.21, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine +3.6463335","Ionization mode":"+","Mass":"188.1166","Retention Time":"3.6463335","Score":"83.21","KEGG ID":"C02155","MS1 Composite Spectrum":"(211.1062, 7608.85)(189.124, 77900.04)(190.1279, 7986.56)(377.2379, 6857.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"6","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Glycyl-L-leucine +3.7738333","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=86.44, db=86.44, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine +3.7738333","Ionization mode":"+","Mass":"188.1165","Retention Time":"3.7738333","Score":"86.44","KEGG ID":"C02155","MS1 Composite Spectrum":"(211.1063, 7755.18)(189.1238, 79845.12)(190.127, 7928.42)(377.2378, 5803.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"6","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Helilupolone +6.3385005","Annotations":"Helilupolone [ C30 H38 O4, overall=59.22, db=59.22, Lipid ID=LMPK12120593, METLIN ID=52395 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Helilupolone +6.3385005","Ionization mode":"+","Mass":"462.2774","Retention Time":"6.3385005","Score":"59.22","KEGG ID":"","MS1 Composite Spectrum":"(463.2843, 27634.53)(464.2867, 2891.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H38 O4","Frequency":"6","HMP ID":"","LMP ID":"LMPK12120593"},{"Metabolite":"Hexanoylglycine +1.2613333","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=32.61, db=32.61, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +1.2613333","Ionization mode":"+","Mass":"173.1058","Retention Time":"1.2613333","Score":"32.61","KEGG ID":"","MS1 Composite Spectrum":"(174.1133, 9208.66)(175.1135, 988.76)(176.1024, 2238.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"6","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Homatropine","Annotations":"Homatropine [ C16 H21 N O3, overall=97.92, db=97.92, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ]","CAS Number":"87-00-3","ChEBI ID":"","Compound Name":"Homatropine","Ionization mode":"+","Mass":"275.1529","Retention Time":"7.4163327","Score":"97.92","KEGG ID":"C07814","MS1 Composite Spectrum":"(298.1417, 24987.38)(299.1455, 5567.74)(276.1602, 216734.8)(277.1633, 38250.01)(278.1665, 5049.13)(279.1582, 1031.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"hydroxy-isocaproic acid","Annotations":"hydroxy-isocaproic acid [ C6 H12 O3, overall=87.04, db=87.04, Lipid ID=LMFA01050408, METLIN ID=74702, HMP ID=HMDB00746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"hydroxy-isocaproic acid","Ionization mode":"-","Mass":"132.0788","Retention Time":"4.023","Score":"87.04","KEGG ID":"","MS1 Composite Spectrum":"(131.0715, 42256.09)(132.0747, 3353.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O3","Frequency":"6","HMP ID":"HMDB00746","LMP ID":"LMFA01050408"},{"Metabolite":"Icariside II +5.166","Annotations":"Icariside II [ C27 H30 O10, overall=98.97, db=98.97, Lipid ID=LMPK12112003, METLIN ID=50419 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Icariside II +5.166","Ionization mode":"+","Mass":"531.2105","Retention Time":"5.166","Score":"98.97","KEGG ID":"","MS1 Composite Spectrum":"(532.2174, 27922.6)(533.2204, 8328.82)(534.2248, 1934.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O10","Frequency":"6","HMP ID":"","LMP ID":"LMPK12112003"},{"Metabolite":"Ile Lys Met -9.708","Annotations":"Ile Lys Met [ C17 H34 N4 O4 S, overall=61.82, db=61.82, METLIN ID=20653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Lys Met -9.708","Ionization mode":"-","Mass":"450.2496","Retention Time":"9.708","Score":"61.82","KEGG ID":"","MS1 Composite Spectrum":"(449.2426, 7244.74)(450.2468, 1867.35)(451.2406, 2617.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N4 O4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe -5.4075","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=85.68, db=85.68, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe -5.4075","Ionization mode":"-","Mass":"278.162","Retention Time":"5.4075","Score":"85.68","KEGG ID":"","MS1 Composite Spectrum":"(277.1552, 5731.29)(278.1572, 1324.97)(323.1594, 4596.43)(324.1626, 1104.68)(259.1448, 7065.45)(260.1476, 1274.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Imidazoleacetic acid","Annotations":"Imidazoleacetic acid [ C5 H6 N2 O2, overall=98.73, db=98.73, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ]","CAS Number":"645-65-8","ChEBI ID":"","Compound Name":"Imidazoleacetic acid","Ionization mode":"+","Mass":"126.043","Retention Time":"3.4153335","Score":"98.73","KEGG ID":"C02835","MS1 Composite Spectrum":"(127.0502, 161740.58)(128.0539, 9389.83)(129.0559, 2028.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"6","HMP ID":"HMDB02024","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde -6.2240005","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=87.68, db=87.68, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ]","CAS Number":"487-89-8","ChEBI ID":"","Compound Name":"Indole-3-carboxaldehyde -6.2240005","Ionization mode":"-","Mass":"145.0528","Retention Time":"6.2240005","Score":"87.68","KEGG ID":"C08493","MS1 Composite Spectrum":"(335.1077, 913.49)(144.0455, 21998.05)(145.0489, 2327.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Isoferulic acid -3.6185","Annotations":"Isoferulic acid [ C10 H10 O4, overall=96.36, db=96.36, CAS ID=537-73-5, KEGG ID=C10470, METLIN ID=64942 ]","CAS Number":"537-73-5","ChEBI ID":"","Compound Name":"Isoferulic acid -3.6185","Ionization mode":"-","Mass":"194.0576","Retention Time":"3.6185","Score":"96.36","KEGG ID":"C10470","MS1 Composite Spectrum":"(193.0502, 22598.59)(194.054, 2024.75)(195.0601, 523.07)(239.0557, 913.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Isoguvacine","Annotations":"Isoguvacine [ C6 H9 N O2, overall=51.48, db=51.48, CAS ID=64603-90-3, KEGG ID=C13694, METLIN ID=69641 ]","CAS Number":"64603-90-3","ChEBI ID":"","Compound Name":"Isoguvacine","Ionization mode":"+","Mass":"127.0638","Retention Time":"1.6366667","Score":"51.48","KEGG ID":"C13694","MS1 Composite Spectrum":"(128.0711, 3934.13)(145.097, 2032.38)(272.1654, 3138.39)(255.1348, 8525.8)(256.1344, 3258.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Istamycin C1","Annotations":"Istamycin C1 [ C19 H37 N5 O6, overall=96.89, db=96.89, KEGG ID=C17996, METLIN ID=71992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin C1","Ionization mode":"+","Mass":"431.2731","Retention Time":"5.002","Score":"96.89","KEGG ID":"C17996","MS1 Composite Spectrum":"(432.2807, 837550.25)(433.2839, 175571.56)(434.2859, 34123.73)(435.2878, 4148.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H37 N5 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +11.776668","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=97.62, db=97.62, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +11.776668","Ionization mode":"+","Mass":"590.3103","Retention Time":"11.776668","Score":"97.62","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.2996, 5274.34)(614.3027, 1834.84)(591.3177, 17665.19)(592.3207, 7138.04)(593.3254, 1710.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"6","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +11.907666","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=97.36, db=97.36, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +11.907666","Ionization mode":"+","Mass":"590.3102","Retention Time":"11.907666","Score":"97.36","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.2996, 5569.43)(614.3024, 2016.91)(591.3175, 29226.16)(592.3208, 11980.18)(593.3253, 2638.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"6","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"l-2-hydroxy-decanoic acid +4.8015003","Annotations":"l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=60.17, db=60.17, METLIN ID=35599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"l-2-hydroxy-decanoic acid +4.8015003","Ionization mode":"+","Mass":"188.1415","Retention Time":"4.8015003","Score":"60.17","KEGG ID":"","MS1 Composite Spectrum":"(171.1391, 2997.93)(189.1486, 5546.21)(190.1519, 1787.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- +1.3926667","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=97.12, db=97.12, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- +1.3926667","Ionization mode":"+","Mass":"131.095","Retention Time":"1.3926667","Score":"97.12","KEGG ID":"","MS1 Composite Spectrum":"(154.0867, 23360.77)(132.1022, 205914.08)(133.1054, 14374.94)(134.1169, 2596.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- -2.2551665","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.49, db=87.49, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- -2.2551665","Ionization mode":"-","Mass":"131.0945","Retention Time":"2.2551665","Score":"87.49","KEGG ID":"","MS1 Composite Spectrum":"(130.0872, 25324.18)(131.0905, 1567.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Lentiginosine +1.4033333","Annotations":"Lentiginosine [ C8 H15 N O2, overall=97.65, db=97.65, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +1.4033333","Ionization mode":"+","Mass":"157.1105","Retention Time":"1.4033333","Score":"97.65","KEGG ID":"C10155","MS1 Composite Spectrum":"(158.1178, 29076.26)(159.12, 5170.86)(175.1447, 130698.39)(176.1477, 13724.85)(177.1508, 1417.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Lentiginosine +4.9998336","Annotations":"Lentiginosine [ C8 H15 N O2, overall=99.02, db=99.02, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +4.9998336","Ionization mode":"+","Mass":"157.1106","Retention Time":"4.9998336","Score":"99.02","KEGG ID":"C10155","MS1 Composite Spectrum":"(180.1001, 68057.91)(181.1035, 6588.18)(337.2099, 29880.64)(338.2128, 6039.02)(339.2024, 2049.24)(158.1179, 920775.94)(159.1213, 89612.38)(160.124, 7539.09)(315.2281, 76201.98)(316.2316, 14065.55)(317.2345, 1797.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +1.3920001","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=82.66, db=82.66, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +1.3920001","Ionization mode":"+","Mass":"202.1322","Retention Time":"1.3920001","Score":"82.66","KEGG ID":"","MS1 Composite Spectrum":"(225.1198, 5965.18)(203.1394, 38837.96)(204.1408, 4753.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +3.617667","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=95.71, db=95.71, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +3.617667","Ionization mode":"+","Mass":"202.1325","Retention Time":"3.617667","Score":"95.71","KEGG ID":"","MS1 Composite Spectrum":"(225.1221, 8563.09)(203.1399, 173950.62)(204.1433, 18942.31)(205.145, 2351.3)(405.2707, 13761.68)(406.2732, 2804.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Leucyl-leucine +4.770833","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=97.74, db=97.74, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ]","CAS Number":"2883-36-5","ChEBI ID":"","Compound Name":"Leucyl-leucine +4.770833","Ionization mode":"+","Mass":"244.1793","Retention Time":"4.770833","Score":"97.74","KEGG ID":"C11332","MS1 Composite Spectrum":"(267.1675, 4663.1)(245.1867, 139579.23)(246.1897, 19431.28)(247.1925, 2703.32)(489.3647, 1832.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +1.6225","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=97.13, db=97.13, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +1.6225","Ionization mode":"+","Mass":"228.1481","Retention Time":"1.6225","Score":"97.13","KEGG ID":"","MS1 Composite Spectrum":"(229.1554, 1082809.2)(230.1588, 134453.03)(231.1611, 16178.91)(232.1608, 2001.94)(246.1809, 1616.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"6","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"lithocholic acid sulfate -9.106","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=94.08, db=94.08, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ]","CAS Number":"34669-57-3","ChEBI ID":"","Compound Name":"lithocholic acid sulfate -9.106","Ionization mode":"-","Mass":"456.253","Retention Time":"9.106","Score":"94.08","KEGG ID":"","MS1 Composite Spectrum":"(455.2458, 89519.91)(456.249, 25009.85)(457.2483, 6712.26)(458.2487, 1291.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"6","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"Lophophorine","Annotations":"Lophophorine [ C13 H17 N O3, overall=85.11, db=85.11, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine","Ionization mode":"+","Mass":"252.1478","Retention Time":"1.1686667","Score":"85.11","KEGG ID":"C09573","MS1 Composite Spectrum":"(253.155, 36661.17)(254.1585, 6175.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin +9.124333","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=97.92, db=97.92, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin +9.124333","Ionization mode":"+","Mass":"594.3411","Retention Time":"9.124333","Score":"97.92","KEGG ID":"C05793","MS1 Composite Spectrum":"(617.3311, 8112.64)(618.3333, 2976.93)(595.3482, 19663.66)(596.3525, 7538.13)(597.3555, 1708.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"6","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"L-Urobilinogen +8.0564995","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=98.64, db=98.64, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen +8.0564995","Ionization mode":"+","Mass":"596.3575","Retention Time":"8.0564995","Score":"98.64","KEGG ID":"C05789","MS1 Composite Spectrum":"(619.3467, 13387.32)(620.3491, 5382.18)(621.3524, 1326.06)(597.3648, 39952.11)(598.3679, 16078.54)(599.3706, 3713.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Trp -9.660001","Annotations":"Lys Lys Trp [ C23 H36 N6 O4, overall=93.93, db=93.93, METLIN ID=23569 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Trp -9.660001","Ionization mode":"-","Mass":"460.2783","Retention Time":"9.660001","Score":"93.93","KEGG ID":"","MS1 Composite Spectrum":"(459.271, 15916.79)(460.274, 4109.18)(461.2768, 908.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N6 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Malyngamide H","Annotations":"Malyngamide H [ C26 H41 N O4, overall=99.37, db=99.37, METLIN ID=65446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malyngamide H","Ionization mode":"+","Mass":"448.3301","Retention Time":"9.892834","Score":"99.37","KEGG ID":"","MS1 Composite Spectrum":"(449.3374, 42274.89)(450.3409, 12415.82)(451.3419, 2386.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Meptazinol","Annotations":"Meptazinol [ C15 H23 N O, overall=53.76, db=53.76, CAS ID=54340-58-8, METLIN ID=1137 ]","CAS Number":"54340-58-8","ChEBI ID":"","Compound Name":"Meptazinol","Ionization mode":"+","Mass":"233.179","Retention Time":"8.7645","Score":"53.76","KEGG ID":"","MS1 Composite Spectrum":"(234.1867, 5499.79)(235.1883, 1924.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen +11.8145","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=95.17, db=95.17, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +11.8145","Ionization mode":"+","Mass":"592.3265","Retention Time":"11.8145","Score":"95.17","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3147, 4075.09)(616.3213, 1907.16)(593.334, 15960.99)(594.3371, 5785.9)(595.3388, 1899.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"6","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Metamitron","Annotations":"Metamitron [ C10 H10 N4 O, overall=78.20, db=78.20, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron","Ionization mode":"+","Mass":"202.0863","Retention Time":"1.4001666","Score":"78.2","KEGG ID":"C10930","MS1 Composite Spectrum":"(203.0939, 17513.65)(204.0958, 2766.87)(220.1199, 4525.58)(422.2071, 2788.49)(405.185, 1660.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate","Annotations":"Methyldopate [ C12 H17 N O4, overall=41.61, db=41.61, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate","Ionization mode":"+","Mass":"239.1171","Retention Time":"3.2428334","Score":"41.61","KEGG ID":"","MS1 Composite Spectrum":"(240.124, 9389.17)(241.1277, 1924.93)(242.1142, 3369.83)(257.1508, 2600.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Mexacarbate","Annotations":"Mexacarbate [ C12 H18 N2 O2, overall=77.57, db=77.57, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ]","CAS Number":"315-18-4","ChEBI ID":"","Compound Name":"Mexacarbate","Ionization mode":"+","Mass":"222.1373","Retention Time":"1.0606667","Score":"77.57","KEGG ID":"C18952","MS1 Composite Spectrum":"(223.1449, 38071.76)(224.1461, 6761.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Midodrine","Annotations":"Midodrine [ C12 H18 N2 O4, overall=82.72, db=82.72, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine","Ionization mode":"+","Mass":"254.1273","Retention Time":"1.0793334","Score":"82.72","KEGG ID":"C07890","MS1 Composite Spectrum":"(255.1346, 24796.34)(256.1363, 3793.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Midodrine +3.8175714","Annotations":"Midodrine [ C12 H18 N2 O4, overall=97.45, db=97.45, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine +3.8175714","Ionization mode":"+","Mass":"254.1274","Retention Time":"3.8175714","Score":"97.45","KEGG ID":"C07890","MS1 Composite Spectrum":"(237.1242, 17367.41)(238.1284, 3578.76)(277.1181, 10168.4)(278.1205, 2277.73)(255.1344, 81859.58)(256.138, 11040.36)(257.1426, 2020.49)(272.1633, 1253.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Mitomycin","Annotations":"Mitomycin [ C15 H18 N4 O5, overall=66.32, db=66.32, CAS ID=50-07-7, KEGG ID=C06681, METLIN ID=590 ]","CAS Number":"50-07-7","ChEBI ID":"","Compound Name":"Mitomycin","Ionization mode":"+","Mass":"334.1241","Retention Time":"1.64","Score":"66.32","KEGG ID":"C06681","MS1 Composite Spectrum":"(335.1314, 102786.27)(336.135, 13540.22)(337.1379, 3799.79)(352.1604, 3051.24)(353.1605, 1374.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N4 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269 -8.546166","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=77.03, db=77.03, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 -8.546166","Ionization mode":"-","Mass":"419.2197","Retention Time":"8.546166","Score":"77.03","KEGG ID":"","MS1 Composite Spectrum":"(418.212, 5053.14)(419.2156, 1364.97)(464.2169, 3344.21)(465.2226, 1334.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Musk ambrette","Annotations":"Musk ambrette [ C12 H16 N2 O5, overall=80.36, db=80.36, CAS ID=83-66-9, KEGG ID=C19461, METLIN ID=73155 ]","CAS Number":"83-66-9","ChEBI ID":"","Compound Name":"Musk ambrette","Ionization mode":"+","Mass":"268.1061","Retention Time":"3.41","Score":"80.36","KEGG ID":"C19461","MS1 Composite Spectrum":"(291.0956, 2288.55)(269.1137, 25214.25)(270.1179, 4317.79)(286.1408, 3465.93)(287.1427, 1489.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Musk ambrette +3.4893334","Annotations":"Musk ambrette [ C12 H16 N2 O5, overall=94.77, db=94.77, CAS ID=83-66-9, KEGG ID=C19461, METLIN ID=73155 ]","CAS Number":"83-66-9","ChEBI ID":"","Compound Name":"Musk ambrette +3.4893334","Ionization mode":"+","Mass":"268.1065","Retention Time":"3.4893334","Score":"94.77","KEGG ID":"C19461","MS1 Composite Spectrum":"(291.0969, 5883.22)(269.1138, 64127.56)(270.1168, 8927.47)(271.1274, 1635.87)(286.1402, 20450.43)(287.1402, 2867.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Myxalamid S","Annotations":"Myxalamid S [ C25 H41 N O4, overall=74.81, db=74.81, KEGG ID=C12157, METLIN ID=69328 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myxalamid S","Ionization mode":"+","Mass":"436.3295","Retention Time":"10.609","Score":"74.81","KEGG ID":"C12157","MS1 Composite Spectrum":"(437.3367, 5889.79)(438.342, 1921.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H41 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Carbamoyl-DL-Lysine +1.024","Annotations":"N6-Carbamoyl-DL-Lysine [ C7 H15 N3 O3, overall=56.39, db=56.39, METLIN ID=85017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N6-Carbamoyl-DL-Lysine +1.024","Ionization mode":"+","Mass":"189.111","Retention Time":"1.024","Score":"56.39","KEGG ID":"","MS1 Composite Spectrum":"(212.0947, 2680.53)(190.118, 14979.15)(191.1158, 2109.96)(192.1225, 6541.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N8-Acetylspermidine","Annotations":"N8-Acetylspermidine [ C9 H21 N3 O, overall=77.84, db=77.84, CAS ID=34450-15-2, KEGG ID=C01029, METLIN ID=24072 ]","CAS Number":"34450-15-2","ChEBI ID":"","Compound Name":"N8-Acetylspermidine","Ionization mode":"+","Mass":"187.1691","Retention Time":"0.97349995","Score":"77.84","KEGG ID":"C01029","MS1 Composite Spectrum":"(188.1761, 42525.68)(189.175, 5368.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N3 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam -0.6946667","Annotations":"Nabam [ C4 H8 N2 S4, overall=74.26, db=74.26, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam -0.6946667","Ionization mode":"-","Mass":"257.9621","Retention Time":"0.6946667","Score":"74.26","KEGG ID":"C18748","MS1 Composite Spectrum":"(256.9548, 55281.17)(257.9563, 4296.96)(258.9551, 3430.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylneuraminic Acid","Annotations":"N-Acetylneuraminic Acid [ C11 H19 N O9, overall=50.60, db=50.60, CAS ID=131-48-6, KEGG ID=C00270, METLIN ID=24101, HMP ID=HMDB00800 ]","CAS Number":"131-48-6","ChEBI ID":"","Compound Name":"N-Acetylneuraminic Acid","Ionization mode":"+","Mass":"309.1076","Retention Time":"0.96783334","Score":"50.6","KEGG ID":"C00270","MS1 Composite Spectrum":"(332.0958, 1253.34)(310.1148, 15038.58)(311.114, 4992.87)(312.1115, 5060.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O9","Frequency":"6","HMP ID":"HMDB00800","LMP ID":""},{"Metabolite":"N-Benzoyl-D-arginine","Annotations":"N-Benzoyl-D-arginine [ C13 H18 N4 O3, overall=66.77, db=66.77, KEGG ID=C03001, METLIN ID=65879 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Benzoyl-D-arginine","Ionization mode":"+","Mass":"278.1369","Retention Time":"3.3984997","Score":"66.77","KEGG ID":"C03001","MS1 Composite Spectrum":"(261.1343, 1428.22)(279.1441, 19408.48)(280.148, 3283.14)(281.1509, 6198.15)(282.1483, 1787.78)(283.1605, 1034.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N4 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine","Annotations":"N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ C9 H13 N5, overall=84.33, db=84.33, KEGG ID=C15344, METLIN ID=70817 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine","Ionization mode":"+","Mass":"191.1161","Retention Time":"1.3706666","Score":"84.33","KEGG ID":"C15344","MS1 Composite Spectrum":"(174.1129, 41334.02)(175.1158, 4560.39)(214.1081, 1978.52)(192.1237, 41390.23)(193.1268, 4160.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide +1.6875","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=98.38, db=98.38, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide +1.6875","Ionization mode":"+","Mass":"127.1","Retention Time":"1.6875","Score":"98.38","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.1071, 72875.47)(129.11, 6173.61)(145.134, 790967.2)(146.1371, 71003.18)(147.1393, 4370.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethyltolmetin","Annotations":"N-Desmethyltolmetin [ C14 H13 N O3, overall=83.16, db=83.16, CAS ID=83263-12-1, METLIN ID=2872 ]","CAS Number":"83263-12-1","ChEBI ID":"","Compound Name":"N-Desmethyltolmetin","Ionization mode":"+","Mass":"243.0905","Retention Time":"4.8136663","Score":"83.16","KEGG ID":"","MS1 Composite Spectrum":"(244.0978, 27134.8)(245.1009, 4145.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Glucosylarylamine","Annotations":"N-D-Glucosylarylamine [ C12 H17 N O5, overall=66.06, db=66.06, KEGG ID=C03142, METLIN ID=65913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Glucosylarylamine","Ionization mode":"+","Mass":"272.1377","Retention Time":"1.0120001","Score":"66.06","KEGG ID":"C03142","MS1 Composite Spectrum":"(273.145, 21599.42)(274.1454, 4918.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=82.40, db=82.40, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine","Ionization mode":"+","Mass":"252.0849","Retention Time":"1.0595001","Score":"82.4","KEGG ID":"C15586","MS1 Composite Spectrum":"(275.0741, 17725.42)(276.0779, 2304.54)(527.1579, 4544.41)(270.1195, 4191.39)(271.1294, 1666.04)(522.2021, 1548.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine -3.0763333","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=99.26, db=99.26, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine -3.0763333","Ionization mode":"-","Mass":"252.0852","Retention Time":"3.0763333","Score":"99.26","KEGG ID":"C15586","MS1 Composite Spectrum":"(251.0783, 40441.34)(252.0814, 4761.46)(253.0833, 691.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Neoilludin A -6.088667","Annotations":"Neoilludin A [ C15 H22 O6, overall=45.18, db=45.18, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A -6.088667","Ionization mode":"-","Mass":"298.1408","Retention Time":"6.088667","Score":"45.18","KEGG ID":"C19956","MS1 Composite Spectrum":"(297.1339, 1675.88)(343.139, 2813.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"NH-DVal(NMe)-Val-OMe +4.8625","Annotations":"NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=96.70, db=96.70, METLIN ID=65477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NH-DVal(NMe)-Val-OMe +4.8625","Ionization mode":"+","Mass":"244.1791","Retention Time":"4.8625","Score":"96.7","KEGG ID":"","MS1 Composite Spectrum":"(245.1867, 68035.73)(246.1893, 10981.63)(247.1902, 1173.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +5.861","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=69.28, db=69.28, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +5.861","Ionization mode":"+","Mass":"181.0746","Retention Time":"5.861","Score":"69.28","KEGG ID":"C19712","MS1 Composite Spectrum":"(164.0713, 15905.52)(165.0824, 2472.83)(182.082, 31437.51)(183.091, 2746.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-isovalerylglycine","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=46.32, db=46.32, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine","Ionization mode":"+","Mass":"159.0912","Retention Time":"4.204","Score":"46.32","KEGG ID":"","MS1 Composite Spectrum":"(182.0807, 4202.2)(160.0973, 17616.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Normeperidinic acid glucuronide","Annotations":"Normeperidinic acid glucuronide [ C18 H23 N O8, overall=66.32, db=66.32, CAS ID=71177-39-4, METLIN ID=1134 ]","CAS Number":"71177-39-4","ChEBI ID":"","Compound Name":"Normeperidinic acid glucuronide","Ionization mode":"+","Mass":"381.1429","Retention Time":"3.2495003","Score":"66.32","KEGG ID":"","MS1 Composite Spectrum":"(382.1502, 12300.05)(383.1549, 3703.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Octylamine","Annotations":"Octylamine [ C8 H19 N, overall=99.64, db=99.64, CAS ID=111-86-4, KEGG ID=C01740, METLIN ID=65641 ]","CAS Number":"111-86-4","ChEBI ID":"","Compound Name":"Octylamine","Ionization mode":"+","Mass":"129.152","Retention Time":"4.8936663","Score":"99.64","KEGG ID":"C01740","MS1 Composite Spectrum":"(130.1592, 231934.47)(131.1625, 22629.57)(132.1664, 1240.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"O-Desmethylquinidine glucuronide","Annotations":"O-Desmethylquinidine glucuronide [ C25 H30 N2 O8, overall=46.47, db=46.47, CAS ID=, METLIN ID=2224 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-Desmethylquinidine glucuronide","Ionization mode":"+","Mass":"486.2005","Retention Time":"9.6005","Score":"46.47","KEGG ID":"","MS1 Composite Spectrum":"(509.1887, 2904.58)(487.2073, 1830.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 N2 O8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine","Annotations":"Olanzapine [ C17 H20 N4 S, overall=65.33, db=65.33, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine","Ionization mode":"+","Mass":"312.1426","Retention Time":"1.6309999","Score":"65.33","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1318, 55789.36)(336.1363, 8403.04)(337.1419, 3044.3)(647.2717, 3784.57)(313.1497, 5376.97)(314.1566, 1643.53)(315.1543, 1951.06)(330.1762, 5394.97)(331.1726, 1169.74)(332.1812, 1607.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"6","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine +1.6516666","Annotations":"Olanzapine [ C17 H20 N4 S, overall=66.98, db=66.98, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +1.6516666","Ionization mode":"+","Mass":"312.1424","Retention Time":"1.6516666","Score":"66.98","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1316, 103673.52)(336.1353, 13735.17)(337.1421, 4988.67)(338.1401, 596.04)(647.2721, 2498.92)(313.1481, 3038.2)(330.1762, 4876.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"6","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"omega-Carboxy-N-acetyl-LTE4 -7.8594995","Annotations":"omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=74.77, db=74.77, KEGG ID=C11629, METLIN ID=69140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"omega-Carboxy-N-acetyl-LTE4 -7.8594995","Ionization mode":"-","Mass":"557.2254","Retention Time":"7.8594995","Score":"74.77","KEGG ID":"C11629","MS1 Composite Spectrum":"(556.2182, 6871.31)(557.2217, 2065.75)(558.2223, 618.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O8 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Orthoform +1.0103333","Annotations":"Orthoform [ C8 H9 N O3, overall=82.09, db=82.09, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ]","CAS Number":"536-25-4","ChEBI ID":"","Compound Name":"Orthoform +1.0103333","Ionization mode":"+","Mass":"167.0581","Retention Time":"1.0103333","Score":"82.09","KEGG ID":"C14171","MS1 Composite Spectrum":"(168.0653, 17948.25)(169.0683, 2397.15)(185.0929, 1655.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PA(13:0/18:3(6Z,9Z,12Z))","Annotations":"PA(13:0/18:3(6Z,9Z,12Z)) [ C34 H61 O8 P, overall=40.41, db=40.41, Lipid ID=LMGP10010077, METLIN ID=81243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(13:0/18:3(6Z,9Z,12Z))","Ionization mode":"+","Mass":"650.3964","Retention Time":"6.364","Score":"40.41","KEGG ID":"","MS1 Composite Spectrum":"(651.4036, 55025.82)(652.4059, 5417.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H61 O8 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP10010077"},{"Metabolite":"PA(17:0/22:0) +13.736","Annotations":"PA(17:0/22:0) [ C42 H83 O8 P, overall=94.50, db=94.50, Lipid ID=LMGP10010242, METLIN ID=81408 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(17:0/22:0) +13.736","Ionization mode":"+","Mass":"746.5867","Retention Time":"13.736","Score":"94.5","KEGG ID":"","MS1 Composite Spectrum":"(769.5741, 110029.46)(770.5765, 51085.84)(771.5792, 12690.32)(772.5842, 2864.42)(747.5941, 99091.12)(748.5968, 41799.66)(749.6, 10541.81)(750.6019, 2298.81)(1494.1753, 1352.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H83 O8 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP10010242"},{"Metabolite":"Palmityl Trifluoromethyl Ketone +11.243333","Annotations":"Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=47.36, db=47.36, CAS ID=141022-99-3, METLIN ID=63017 ]","CAS Number":"141022-99-3","ChEBI ID":"","Compound Name":"Palmityl Trifluoromethyl Ketone +11.243333","Ionization mode":"+","Mass":"326.2463","Retention Time":"11.243333","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(309.2397, 2160.66)(349.2343, 2112.5)(327.2544, 1587.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 F3 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Pargyline","Annotations":"Pargyline [ C11 H13 N, overall=83.99, db=83.99, CAS ID=306-07-0, KEGG ID=C07414, METLIN ID=44165 ]","CAS Number":"306-07-0","ChEBI ID":"","Compound Name":"Pargyline","Ionization mode":"+","Mass":"181.086","Retention Time":"0.91450006","Score":"83.99","KEGG ID":"C07414","MS1 Composite Spectrum":"(182.0933, 64807.69)(183.0963, 6959.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PDM 11","Annotations":"PDM 11 [ C16 H15 Cl O2, overall=95.13, db=95.13, METLIN ID=64643 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PDM 11","Ionization mode":"-","Mass":"334.0961","Retention Time":"7.7665","Score":"95.13","KEGG ID":"","MS1 Composite Spectrum":"(333.089, 11226.88)(334.092, 2513.31)(335.0869, 3829.41)(336.0896, 699.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 Cl O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PE(16:1(9Z)/0:0)","Annotations":"PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=73.72, db=73.72, Lipid ID=LMGP02050010, METLIN ID=77676 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:1(9Z)/0:0)","Ionization mode":"+","Mass":"451.2708","Retention Time":"5.525167","Score":"73.72","KEGG ID":"","MS1 Composite Spectrum":"(452.2784, 29266.56)(453.2824, 5104.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 N O7 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP02050010"},{"Metabolite":"PE(18:3(9Z,12Z,15Z)/15:0)","Annotations":"PE(18:3(9Z,12Z,15Z)/15:0) [ C38 H70 N O8 P, overall=62.75, db=62.75, Lipid ID=LMGP02010714, METLIN ID=76949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:3(9Z,12Z,15Z)/15:0)","Ionization mode":"-","Mass":"699.4835","Retention Time":"0.89033335","Score":"62.75","KEGG ID":"","MS1 Composite Spectrum":"(1443.9701, 905.48)(698.4744, 4747.0)(699.4837, 1931.37)(758.4994, 2359.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H70 N O8 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP02010714"},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z))","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z)) [ C42 H70 N O8 P, overall=87.20, db=87.20, Lipid ID=LMGP02010972, METLIN ID=77207 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z))","Ionization mode":"+","Mass":"384.734","Retention Time":"5.657833","Score":"87.2","KEGG ID":"","MS1 Composite Spectrum":"(385.7414, 127399.27)(386.7443, 13349.72)(770.4752, 225574.48)(771.4782, 83145.22)(772.4797, 23273.14)(773.4823, 4625.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H70 N O8 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP02010972"},{"Metabolite":"PE(9:0/9:0)[U]","Annotations":"PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=72.05, db=72.05, Lipid ID=LMGP02010285, METLIN ID=40682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(9:0/9:0)[U]","Ionization mode":"+","Mass":"495.2972","Retention Time":"5.667167","Score":"72.05","KEGG ID":"","MS1 Composite Spectrum":"(496.3045, 68009.52)(497.3077, 12092.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O8 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP02010285"},{"Metabolite":"Pederin +6.074167","Annotations":"Pederin [ C25 H45 N O9, overall=59.58, db=59.58, CAS ID=27973-72-4, KEGG ID=C15760, METLIN ID=71091 ]","CAS Number":"27973-72-4","ChEBI ID":"","Compound Name":"Pederin +6.074167","Ionization mode":"+","Mass":"503.3132","Retention Time":"6.074167","Score":"59.58","KEGG ID":"C15760","MS1 Composite Spectrum":"(504.3205, 979707.25)(505.324, 163945.14)(506.3255, 9206.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N O9","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PG(10:0/10:0)","Annotations":"PG(10:0/10:0) [ C26 H51 O10 P, overall=63.06, db=63.06, Lipid ID=LMGP04010032, METLIN ID=40863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(10:0/10:0)","Ionization mode":"+","Mass":"554.3183","Retention Time":"11.005","Score":"63.06","KEGG ID":"","MS1 Composite Spectrum":"(577.3091, 5291.01)(578.3114, 1842.12)(555.3207, 2230.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H51 O10 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP04010032"},{"Metabolite":"PG(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PG(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C40 H67 O10 P, overall=54.81, db=54.81, Lipid ID=LMGP04010938, METLIN ID=79763 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"738.4496","Retention Time":"6.589833","Score":"54.81","KEGG ID":"","MS1 Composite Spectrum":"(739.4563, 47866.09)(740.4605, 5866.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H67 O10 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP04010938"},{"Metabolite":"PG(18:1(9Z)/0:0)","Annotations":"PG(18:1(9Z)/0:0) [ C24 H47 O9 P, overall=53.77, db=53.77, Lipid ID=LMGP04050006, METLIN ID=40878 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(18:1(9Z)/0:0)","Ionization mode":"+","Mass":"527.3235","Retention Time":"6.5246673","Score":"53.77","KEGG ID":"","MS1 Composite Spectrum":"(528.3313, 110253.73)(529.3307, 3221.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H47 O9 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP04050006"},{"Metabolite":"Phe Cys","Annotations":"Phe Cys [ C12 H16 N2 O3 S, overall=79.23, db=79.23, METLIN ID=24017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Cys","Ionization mode":"-","Mass":"268.0863","Retention Time":"3.3968334","Score":"79.23","KEGG ID":"","MS1 Composite Spectrum":"(267.0789, 5905.34)(268.0824, 955.83)(269.0759, 630.03)(313.0857, 1040.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O3 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylacetylglycine dimethylamide +1.0666667","Annotations":"Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=85.69, db=85.69, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ]","CAS Number":"6/5/3738","ChEBI ID":"","Compound Name":"Phenylacetylglycine dimethylamide +1.0666667","Ionization mode":"+","Mass":"237.1483","Retention Time":"1.0666667","Score":"85.69","KEGG ID":"C12958","MS1 Composite Spectrum":"(238.1555, 49645.55)(239.1597, 9974.38)(240.1654, 1544.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Phyllalbine","Annotations":"Phyllalbine [ C16 H21 N O4, overall=51.80, db=51.80, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ]","CAS Number":"4540-25-4","ChEBI ID":"","Compound Name":"Phyllalbine","Ionization mode":"+","Mass":"291.1438","Retention Time":"1.3971666","Score":"51.8","KEGG ID":"C10863","MS1 Composite Spectrum":"(274.1418, 8020.89)(275.146, 2807.53)(314.1288, 2322.53)(292.1491, 4723.58)(293.1539, 1885.81)(294.1581, 6938.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Physoperuvine +3.2265003","Annotations":"Physoperuvine [ C8 H15 N O, overall=97.61, db=97.61, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ]","CAS Number":"60723-27-5","ChEBI ID":"","Compound Name":"Physoperuvine +3.2265003","Ionization mode":"+","Mass":"141.1157","Retention Time":"3.2265003","Score":"97.61","KEGG ID":"C10864","MS1 Composite Spectrum":"(142.1228, 16163.88)(143.1185, 3276.93)(144.1217, 1318.04)(159.1498, 249800.64)(160.1529, 23937.35)(161.1552, 1921.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Pikromycin","Annotations":"Pikromycin [ C28 H47 N O8, overall=58.57, db=58.57, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pikromycin","Ionization mode":"+","Mass":"525.3264","Retention Time":"6.1461663","Score":"58.57","KEGG ID":"C11999","MS1 Composite Spectrum":"(526.3337, 707376.94)(527.3367, 129550.65)(528.3388, 7476.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H47 N O8","Frequency":"6","HMP ID":"","LMP ID":"LMPK04000038"},{"Metabolite":"Pinacidil","Annotations":"Pinacidil [ C13 H19 N5, overall=84.74, db=84.74, CAS ID=60560-33-0, METLIN ID=1941 ]","CAS Number":"60560-33-0","ChEBI ID":"","Compound Name":"Pinacidil","Ionization mode":"+","Mass":"262.19","Retention Time":"1.1223334","Score":"84.74","KEGG ID":"","MS1 Composite Spectrum":"(263.1973, 60731.71)(264.2003, 8557.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +2.2641666","Annotations":"Piperidine [ C5 H11 N, overall=87.43, db=87.43, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +2.2641666","Ionization mode":"+","Mass":"85.0892","Retention Time":"2.2641666","Score":"87.43","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0965, 44003.2)(87.1001, 2858.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Platydesmine","Annotations":"Platydesmine [ C15 H17 N O3, overall=54.92, db=54.92, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ]","CAS Number":"2824-86-4","ChEBI ID":"","Compound Name":"Platydesmine","Ionization mode":"+","Mass":"259.1186","Retention Time":"1.1743333","Score":"54.92","KEGG ID":"C16721","MS1 Composite Spectrum":"(260.1305, 24025.32)(261.1342, 2913.11)(262.1304, 5291.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -10.969001","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=81.02, db=81.02, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -10.969001","Ionization mode":"-","Mass":"326.1907","Retention Time":"10.969001","Score":"81.02","KEGG ID":"C15146","MS1 Composite Spectrum":"(325.1833, 35467.93)(326.1865, 7496.47)(327.1842, 1872.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Asn +1.3911667","Annotations":"Pro Val Asn [ C14 H24 N4 O5, overall=55.18, db=55.18, METLIN ID=22067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Asn +1.3911667","Ionization mode":"+","Mass":"328.1758","Retention Time":"1.3911667","Score":"55.18","KEGG ID":"","MS1 Composite Spectrum":"(351.1599, 8725.78)(352.1598, 2612.93)(329.183, 15007.01)(330.1871, 5072.31)(346.2026, 3354.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Propiverine","Annotations":"Propiverine [ C23 H29 N O3, overall=58.33, db=58.33, CAS ID=60569-19-9, KEGG ID=C07852, METLIN ID=66753 ]","CAS Number":"60569-19-9","ChEBI ID":"","Compound Name":"Propiverine","Ionization mode":"+","Mass":"367.2133","Retention Time":"12.206","Score":"58.33","KEGG ID":"C07852","MS1 Composite Spectrum":"(368.221, 5745.81)(369.2247, 2797.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +3.4861667","Annotations":"Propoxur [ C11 H15 N O3, overall=95.52, db=95.52, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +3.4861667","Ionization mode":"+","Mass":"209.1061","Retention Time":"3.4861667","Score":"95.52","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1134, 100991.03)(211.1165, 11990.05)(212.1176, 2562.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur -10.446667","Annotations":"Propoxur [ C11 H15 N O3, overall=97.39, db=97.39, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur -10.446667","Ionization mode":"-","Mass":"209.1047","Retention Time":"10.446667","Score":"97.39","KEGG ID":"C14334","MS1 Composite Spectrum":"(208.0975, 37904.25)(209.101, 3862.6)(210.1043, 588.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PS(14:0/15:0)","Annotations":"PS(14:0/15:0) [ C35 H68 N O10 P, overall=59.23, db=59.23, Lipid ID=LMGP03010930, METLIN ID=78594 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(14:0/15:0)","Ionization mode":"-","Mass":"739.4673","Retention Time":"0.8913333","Score":"59.23","KEGG ID":"","MS1 Composite Spectrum":"(738.4613, 11230.96)(739.4615, 3009.4)(740.4602, 6037.79)(741.458, 2874.24)(742.4576, 5560.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H68 N O10 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP03010930"},{"Metabolite":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C44 H74 N O9 P, overall=88.66, db=88.66, Lipid ID=LMGP03030092, METLIN ID=78832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"406.7468","Retention Time":"5.7530003","Score":"88.66","KEGG ID":"","MS1 Composite Spectrum":"(407.7549, 127041.55)(408.7577, 15759.63)(814.5014, 127395.5)(815.5044, 50022.96)(816.5066, 15148.04)(817.5094, 2893.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H74 N O9 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP03030092"},{"Metabolite":"Pteridine","Annotations":"Pteridine [ C6 H4 N4, overall=82.72, db=82.72, KEGG ID=C07581, METLIN ID=5807, HMP ID=HMDB00844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pteridine","Ionization mode":"+","Mass":"132.0424","Retention Time":"3.2101662","Score":"82.72","KEGG ID":"C07581","MS1 Composite Spectrum":"(115.0388, 15163.52)(155.0319, 22005.06)(156.0339, 1829.99)(133.0496, 9533.79)(150.0761, 3121.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 N4","Frequency":"6","HMP ID":"HMDB00844","LMP ID":""},{"Metabolite":"Pyrimidodiazepine +1.0908333","Annotations":"Pyrimidodiazepine [ C9 H11 N5 O2, overall=86.55, db=86.55, CAS ID=, KEGG ID=C02587, METLIN ID=63638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pyrimidodiazepine +1.0908333","Ionization mode":"+","Mass":"221.0912","Retention Time":"1.0908333","Score":"86.55","KEGG ID":"C02587","MS1 Composite Spectrum":"(204.088, 25896.4)(205.087, 4600.91)(244.08, 31647.7)(245.0826, 3592.29)(222.0992, 16217.51)(223.1053, 1717.0)(239.1276, 2386.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Quinoline alkaloid","Annotations":"Quinoline alkaloid [ C18 H23 N O5, overall=66.72, db=66.72, METLIN ID=65426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quinoline alkaloid","Ionization mode":"-","Mass":"379.1629","Retention Time":"11.092167","Score":"66.72","KEGG ID":"","MS1 Composite Spectrum":"(378.1557, 2893.3)(379.1588, 981.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Red chlorophyll catabolite","Annotations":"Red chlorophyll catabolite [ C35 H38 N4 O7, overall=60.65, db=60.65, CAS ID=, KEGG ID=C18022, METLIN ID=63971 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Red chlorophyll catabolite","Ionization mode":"+","Mass":"648.261","Retention Time":"6.956333","Score":"60.65","KEGG ID":"C18022","MS1 Composite Spectrum":"(649.2683, 31984.79)(650.2715, 12295.86)(651.273, 5761.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H38 N4 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Remikiren +5.6701665","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=88.08, db=88.08, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren +5.6701665","Ionization mode":"+","Mass":"647.373","Retention Time":"5.6701665","Score":"88.08","KEGG ID":"C07465","MS1 Composite Spectrum":"(648.3802, 28135.26)(649.3837, 9198.16)(650.3861, 2636.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Rhizocticin A","Annotations":"Rhizocticin A [ C11 H22 N5 O6 P, overall=44.87, db=44.87, CAS ID=114301-25-6, KEGG ID=C17944, METLIN ID=63578 ]","CAS Number":"114301-25-6","ChEBI ID":"","Compound Name":"Rhizocticin A","Ionization mode":"+","Mass":"351.1333","Retention Time":"3.1548336","Score":"44.87","KEGG ID":"C17944","MS1 Composite Spectrum":"(352.1406, 6682.57)(353.1444, 2053.41)(354.1474, 2122.1)(369.1664, 1093.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N5 O6 P","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Risperidone -7.467834","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=65.82, db=65.82, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone -7.467834","Ionization mode":"-","Mass":"470.2321","Retention Time":"7.467834","Score":"65.82","KEGG ID":"C07238","MS1 Composite Spectrum":"(469.2254, 123852.84)(470.2284, 33206.2)(471.2385, 22742.44)(472.2426, 6201.38)(473.2421, 1727.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"6","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Rosaniline","Annotations":"Rosaniline [ C20 H19 N3, overall=92.87, db=92.87, CAS ID=632-99-5, KEGG ID=C19252, METLIN ID=72972 ]","CAS Number":"632-99-5","ChEBI ID":"","Compound Name":"Rosaniline","Ionization mode":"+","Mass":"318.1836","Retention Time":"9.142167","Score":"92.87","KEGG ID":"C19252","MS1 Composite Spectrum":"(319.1909, 22692.44)(320.1951, 5517.27)(321.199, 1412.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H19 N3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Secnidazole +1.277","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=88.76, db=88.76, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole +1.277","Ionization mode":"+","Mass":"185.0808","Retention Time":"1.277","Score":"88.76","KEGG ID":"","MS1 Composite Spectrum":"(208.0683, 2350.28)(186.088, 107594.37)(187.092, 9208.25)(188.1034, 2154.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Secobarbital","Annotations":"Secobarbital [ C12 H18 N2 O3, overall=74.94, db=74.94, CAS ID=, METLIN ID=43331 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Secobarbital","Ionization mode":"+","Mass":"238.1325","Retention Time":"4.7358336","Score":"74.94","KEGG ID":"","MS1 Composite Spectrum":"(239.1398, 12287.35)(240.142, 2313.21)(241.1419, 1317.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"SM(d18:2/21:0)","Annotations":"SM(d18:2/21:0) [ C44 H88 N2 O6 P, overall=37.16, db=37.16, Lipid ID=LMSP03010064, METLIN ID=83764 ]","CAS Number":"","ChEBI ID":"","Compound Name":"SM(d18:2/21:0)","Ionization mode":"+","Mass":"748.6479","Retention Time":"0.9051666","Score":"37.16","KEGG ID":"","MS1 Composite Spectrum":"(771.6406, 5899.85)(766.6839, 2993.08)(767.6969, 1396.45)(768.6784, 2762.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H88 N2 O6 P","Frequency":"6","HMP ID":"","LMP ID":"LMSP03010064"},{"Metabolite":"Spermidine","Annotations":"Spermidine [ C7 H19 N3, overall=86.39, db=86.39, CAS ID=124-20-9, KEGG ID=C00315, METLIN ID=254, HMP ID=HMDB01257 ]","CAS Number":"124-20-9","ChEBI ID":"","Compound Name":"Spermidine","Ionization mode":"+","Mass":"145.1582","Retention Time":"0.81883335","Score":"86.39","KEGG ID":"C00315","MS1 Composite Spectrum":"(146.1656, 177966.05)(147.1687, 15900.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H19 N3","Frequency":"6","HMP ID":"HMDB01257","LMP ID":""},{"Metabolite":"Sphingofungin A +6.2893333","Annotations":"Sphingofungin A [ C21 H41 N3 O6, overall=39.05, db=39.05, Lipid ID=LMSP01080061, METLIN ID=53961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphingofungin A +6.2893333","Ionization mode":"+","Mass":"453.2778","Retention Time":"6.2893333","Score":"39.05","KEGG ID":"","MS1 Composite Spectrum":"(454.2851, 227175.58)(455.2877, 22043.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 N3 O6","Frequency":"6","HMP ID":"","LMP ID":"LMSP01080061"},{"Metabolite":"Styrene","Annotations":"Styrene [ C8 H8, overall=87.80, db=87.80, CAS ID=100-42-5, KEGG ID=C07083, METLIN ID=66571 ]","CAS Number":"100-42-5","ChEBI ID":"","Compound Name":"Styrene","Ionization mode":"+","Mass":"104.0627","Retention Time":"4.1635","Score":"87.8","KEGG ID":"C07083","MS1 Composite Spectrum":"(105.0699, 97036.34)(106.0736, 8190.16)(122.0963, 84766.31)(123.0996, 8748.81)(209.1307, 10281.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Syzygiol","Annotations":"Syzygiol [ C18 H18 O5, overall=96.62, db=96.62, Lipid ID=LMPK12120417, METLIN ID=52220 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Syzygiol","Ionization mode":"-","Mass":"314.1145","Retention Time":"6.6375003","Score":"96.62","KEGG ID":"","MS1 Composite Spectrum":"(313.1073, 22267.22)(314.1108, 4156.69)(315.1151, 934.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"6","HMP ID":"","LMP ID":"LMPK12120417"},{"Metabolite":"Tacrolimus +6.4828334","Annotations":"Tacrolimus [ C44 H69 N O12, overall=65.16, db=65.16, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ]","CAS Number":"104987-11-3","ChEBI ID":"","Compound Name":"Tacrolimus +6.4828334","Ionization mode":"+","Mass":"803.4816","Retention Time":"6.4828334","Score":"65.16","KEGG ID":"C01375","MS1 Composite Spectrum":"(804.4891, 15084.02)(805.491, 5784.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O12","Frequency":"6","HMP ID":"","LMP ID":"LMPK04000003"},{"Metabolite":"Terbacil -1.6133333","Annotations":"Terbacil [ C9 H13 Cl N2 O2, overall=12.20, db=12.20, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ]","CAS Number":"5902-51-2","ChEBI ID":"","Compound Name":"Terbacil -1.6133333","Ionization mode":"-","Mass":"216.0636","Retention Time":"1.6133333","Score":"12.2","KEGG ID":"C10963","MS1 Composite Spectrum":"(431.118, 1599.73)(432.1238, 1345.11)(215.0566, 2756.43)(216.0539, 867.79)(275.0789, 1631.04)(261.0616, 1000.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Terpenoid EA-I -8.863833","Annotations":"Terpenoid EA-I [ C30 H40 O8, overall=73.10, db=73.10, CAS ID=92219-48-2, KEGG ID=C09198, METLIN ID=67508 ]","CAS Number":"92219-48-2","ChEBI ID":"","Compound Name":"Terpenoid EA-I -8.863833","Ionization mode":"-","Mass":"588.2922","Retention Time":"8.863833","Score":"73.1","KEGG ID":"C09198","MS1 Composite Spectrum":"(587.2856, 9290.62)(588.2891, 3448.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721333","Annotations":"TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] [ C57 H94 O6, overall=61.94, db=61.94, METLIN ID=61805, HMP ID=HMDB10518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721333","Ionization mode":"-","Mass":"874.7101","Retention Time":"13.721333","Score":"61.94","KEGG ID":"","MS1 Composite Spectrum":"(873.7025, 1056.18)(874.706, 576.25)(919.7084, 3770.52)(920.7101, 2798.86)(921.7109, 2001.21)(922.7086, 650.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H94 O6","Frequency":"6","HMP ID":"HMDB10518","LMP ID":""},{"Metabolite":"THA +10.604668","Annotations":"THA [ C24 H36 O2, overall=98.52, db=98.52, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +10.604668","Ionization mode":"+","Mass":"356.2718","Retention Time":"10.604668","Score":"98.52","KEGG ID":"","MS1 Composite Spectrum":"(357.2788, 47166.55)(358.2824, 13642.67)(359.2868, 2145.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"6","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Thiamine","Annotations":"Thiamine [ C12 H17 N4 O S, overall=91.47, db=91.47, CAS ID=59-43-8, KEGG ID=C00378, METLIN ID=63858 ]","CAS Number":"59-43-8","ChEBI ID":"","Compound Name":"Thiamine","Ionization mode":"+","Mass":"242.1229","Retention Time":"1.1078333","Score":"91.47","KEGG ID":"C00378","MS1 Composite Spectrum":"(265.1122, 43269.32)(266.1161, 7520.51)(267.1131, 2908.14)(243.1348, 30556.4)(244.137, 7518.88)(260.1548, 1935.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N4 O S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Triacetin","Annotations":"Triacetin [ C9 H14 O6, overall=45.05, db=45.05, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin","Ionization mode":"+","Mass":"218.0797","Retention Time":"1.0516666","Score":"45.05","KEGG ID":"","MS1 Composite Spectrum":"(241.0675, 8437.54)(219.0875, 5393.37)(236.1136, 6250.4)(237.1185, 1072.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"6","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Tributyrin -5.5916667","Annotations":"Tributyrin [ C15 H26 O6, overall=98.14, db=98.14, CAS ID=60-01-5, KEGG ID=C13870, METLIN ID=69736 ]","CAS Number":"60-01-5","ChEBI ID":"","Compound Name":"Tributyrin -5.5916667","Ionization mode":"-","Mass":"302.1723","Retention Time":"5.5916667","Score":"98.14","KEGG ID":"C13870","MS1 Composite Spectrum":"(603.3348, 574.74)(301.165, 94185.71)(302.1686, 14696.35)(303.1701, 2459.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A +8.271832","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=96.74, db=96.74, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +8.271832","Ionization mode":"+","Mass":"302.1637","Retention Time":"8.271832","Score":"96.74","KEGG ID":"","MS1 Composite Spectrum":"(325.1529, 8112.84)(326.1558, 1731.64)(303.1705, 44854.95)(304.1743, 8973.21)(305.1756, 2352.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"6","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trietazine","Annotations":"Trietazine [ C9 H16 Cl N5, overall=52.85, db=52.85, CAS ID=1912-26-1, KEGG ID=C18814, METLIN ID=72580 ]","CAS Number":"1912-26-1","ChEBI ID":"","Compound Name":"Trietazine","Ionization mode":"+","Mass":"246.1373","Retention Time":"4.445833","Score":"52.85","KEGG ID":"C18814","MS1 Composite Spectrum":"(247.1452, 365682.16)(248.148, 62530.97)(249.1508, 6398.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 Cl N5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide","Annotations":"Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=42.09, db=42.09, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ]","CAS Number":"57-39-6","ChEBI ID":"","Compound Name":"Tris(2-methyl-1-aziridinyl)phosphine oxide","Ionization mode":"+","Mass":"215.1169","Retention Time":"1.3946667","Score":"42.09","KEGG ID":"C19556","MS1 Composite Spectrum":"(216.1249, 8467.13)(233.1508, 6514.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide +1.6273333","Annotations":"Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=46.34, db=46.34, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ]","CAS Number":"57-39-6","ChEBI ID":"","Compound Name":"Tris(2-methyl-1-aziridinyl)phosphine oxide +1.6273333","Ionization mode":"+","Mass":"215.122","Retention Time":"1.6273333","Score":"46.34","KEGG ID":"C19556","MS1 Composite Spectrum":"(238.1101, 12631.51)(239.1112, 3337.09)(216.1251, 10675.77)(233.1504, 6275.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Trp His","Annotations":"Trp His [ C17 H19 N5 O3, overall=94.82, db=94.82, METLIN ID=23887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp His","Ionization mode":"+","Mass":"358.1759","Retention Time":"9.141833","Score":"94.82","KEGG ID":"","MS1 Composite Spectrum":"(359.1833, 32141.14)(360.187, 6599.39)(361.1904, 1461.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide B +1.1278332","Annotations":"Tuliposide B [ C11 H18 O9, overall=80.06, db=80.06, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ]","CAS Number":"19870-33-8","ChEBI ID":"","Compound Name":"Tuliposide B +1.1278332","Ionization mode":"+","Mass":"294.0954","Retention Time":"1.1278332","Score":"80.06","KEGG ID":"C08570","MS1 Composite Spectrum":"(317.0847, 11864.22)(318.0885, 1953.3)(312.1294, 2847.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O9","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Val","Annotations":"Tyr Val [ C14 H20 N2 O4, overall=77.87, db=77.87, METLIN ID=23784 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Val","Ionization mode":"+","Mass":"280.1429","Retention Time":"3.4185","Score":"77.87","KEGG ID":"","MS1 Composite Spectrum":"(281.1499, 29117.08)(282.1536, 6399.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Val Trp","Annotations":"Val Trp [ C16 H21 N3 O3, overall=70.91, db=70.91, CAS ID=24587-37-9, METLIN ID=23665 ]","CAS Number":"24587-37-9","ChEBI ID":"","Compound Name":"Val Trp","Ionization mode":"+","Mass":"303.1542","Retention Time":"0.93983334","Score":"70.91","KEGG ID":"","MS1 Composite Spectrum":"(326.1445, 8720.77)(327.1553, 2009.52)(304.1635, 23566.65)(305.1707, 4616.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Velloquercetin -1.224","Annotations":"Velloquercetin [ C20 H16 O7, overall=75.92, db=75.92, Lipid ID=LMPK12112283, KEGG ID=C10194, METLIN ID=50699 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Velloquercetin -1.224","Ionization mode":"-","Mass":"368.0878","Retention Time":"1.224","Score":"75.92","KEGG ID":"C10194","MS1 Composite Spectrum":"(367.0806, 30076.53)(368.0834, 5352.2)(369.0919, 2667.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O7","Frequency":"6","HMP ID":"","LMP ID":"LMPK12112283"},{"Metabolite":"Velloquercetin 3,3'-dimethyl ether","Annotations":"Velloquercetin 3,3'-dimethyl ether [ C22 H20 O7, overall=26.98, db=26.98, Lipid ID=LMPK12112738, METLIN ID=51152 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Velloquercetin 3,3'-dimethyl ether","Ionization mode":"+","Mass":"396.1173","Retention Time":"3.429","Score":"26.98","KEGG ID":"","MS1 Composite Spectrum":"(815.221, 2567.84)(397.125, 4633.76)(793.242, 2720.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O7","Frequency":"6","HMP ID":"","LMP ID":"LMPK12112738"},{"Metabolite":"Xestoaminol C","Annotations":"Xestoaminol C [ C14 H31 N O, overall=86.01, db=86.01, Lipid ID=LMSP01080033, METLIN ID=53933 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Xestoaminol C","Ionization mode":"+","Mass":"229.241","Retention Time":"10.308499","Score":"86.01","KEGG ID":"","MS1 Composite Spectrum":"(230.2482, 16918.18)(231.2515, 2365.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N O","Frequency":"6","HMP ID":"","LMP ID":"LMSP01080033"},{"Metabolite":"Zaprinast +1.6283334","Annotations":"Zaprinast [ C13 H13 N5 O2, overall=25.29, db=25.29, CAS ID=37762-06-4, METLIN ID=44292 ]","CAS Number":"37762-06-4","ChEBI ID":"","Compound Name":"Zaprinast +1.6283334","Ionization mode":"+","Mass":"271.1098","Retention Time":"1.6283334","Score":"25.29","KEGG ID":"","MS1 Composite Spectrum":"(254.1078, 5022.65)(255.1027, 1372.04)(272.117, 8982.47)(289.1436, 4192.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N5 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Zearalenone","Annotations":"Zearalenone [ C18 H22 O5, overall=82.68, db=82.68, Lipid ID=LMPK04000016, CAS ID=17924-92-4, KEGG ID=C09981, METLIN ID=40980 ]","CAS Number":"17924-92-4","ChEBI ID":"","Compound Name":"Zearalenone","Ionization mode":"-","Mass":"318.1456","Retention Time":"9.274","Score":"82.68","KEGG ID":"C09981","MS1 Composite Spectrum":"(317.1387, 5713.72)(318.1424, 1224.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O5","Frequency":"6","HMP ID":"","LMP ID":"LMPK04000016"},{"Metabolite":"Zolazepam","Annotations":"Zolazepam [ C15 H15 F N4 O, overall=53.37, db=53.37, CAS ID=, METLIN ID=43373 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Zolazepam","Ionization mode":"+","Mass":"286.1215","Retention Time":"3.0801668","Score":"53.37","KEGG ID":"","MS1 Composite Spectrum":"(309.1075, 3004.25)(287.1288, 9376.04)(288.1362, 3272.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 F N4 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Spruceanol","Annotations":"(-)-Spruceanol [ C20 H28 O2, overall=75.71, db=75.71, KEGG ID=C09188, METLIN ID=53622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Spruceanol","Ionization mode":"+","Mass":"322.1898","Retention Time":"5.3522005","Score":"75.71","KEGG ID":"C09188","MS1 Composite Spectrum":"(323.197, 8392.97)(324.2048, 1962.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin -6.4056","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=62.68, db=62.68, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -6.4056","Ionization mode":"-","Mass":"386.1753","Retention Time":"6.4056","Score":"62.68","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1674, 3695.76)(386.17, 1125.02)(387.1755, 826.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-trans-allethrin","Annotations":"(+)-trans-allethrin [ C19 H26 O3, overall=61.70, db=61.70, METLIN ID=53289 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-trans-allethrin","Ionization mode":"+","Mass":"324.1684","Retention Time":"4.4934006","Score":"61.7","KEGG ID":"","MS1 Composite Spectrum":"(325.1767, 7261.4)(326.1797, 2651.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Vestitol +1.3950001","Annotations":"(+)-Vestitol [ C16 H16 O4, overall=66.37, db=66.37, Lipid ID=LMPK12080026, KEGG ID=C10540, METLIN ID=48271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Vestitol +1.3950001","Ionization mode":"+","Mass":"272.1017","Retention Time":"1.3950001","Score":"66.37","KEGG ID":"C10540","MS1 Composite Spectrum":"(273.1088, 5370.11)(290.1355, 250074.88)(291.1384, 33471.48)(292.1446, 9653.39)(293.1454, 1565.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 O4","Frequency":"5","HMP ID":"","LMP ID":"LMPK12080026"},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -13.4278","Annotations":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=53.71, db=53.71, KEGG ID=C04875, METLIN ID=66272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -13.4278","Ionization mode":"-","Mass":"339.2036","Retention Time":"13.4278","Score":"53.71","KEGG ID":"C04875","MS1 Composite Spectrum":"(338.1963, 3605.77)(339.1989, 1991.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(±)-Goniothalesdiol","Annotations":"(±)-Goniothalesdiol [ C14 H18 O5, overall=82.51, db=82.51, CAS ID=204975-45-1, METLIN ID=44860 ]","CAS Number":"204975-45-1","ChEBI ID":"","Compound Name":"(±)-Goniothalesdiol","Ionization mode":"+","Mass":"266.1155","Retention Time":"6.5706","Score":"82.51","KEGG ID":"","MS1 Composite Spectrum":"(267.122, 17030.83)(268.1268, 2771.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.3656","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=98.15, db=98.15, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.3656","Ionization mode":"-","Mass":"286.1774","Retention Time":"5.3656","Score":"98.15","KEGG ID":"","MS1 Composite Spectrum":"(285.1701, 47171.45)(286.1735, 7658.98)(287.1757, 1134.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.1828003","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=96.45, db=96.45, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.1828003","Ionization mode":"-","Mass":"408.2862","Retention Time":"7.1828003","Score":"96.45","KEGG ID":"","MS1 Composite Spectrum":"(815.5671, 8573.65)(816.5691, 4441.17)(817.5741, 1388.92)(407.2792, 192501.31)(408.2823, 50356.67)(409.2853, 8140.14)(410.2868, 894.59)(453.2839, 1810.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.1988","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=93.25, db=93.25, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.1988","Ionization mode":"-","Mass":"408.286","Retention Time":"8.1988","Score":"93.25","KEGG ID":"","MS1 Composite Spectrum":"(815.5661, 2673.18)(816.5687, 1830.88)(817.5747, 773.14)(407.2787, 88004.85)(408.2821, 24647.27)(409.2852, 3630.59)(453.2836, 6932.06)(454.2877, 2154.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid +6.4826","Annotations":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid [ C30 H44 O5, overall=44.63, db=44.63, Lipid ID=LMST04030214, METLIN ID=84902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid +6.4826","Ionization mode":"+","Mass":"506.3042","Retention Time":"6.4826","Score":"44.63","KEGG ID":"","MS1 Composite Spectrum":"(507.3115, 15231.01)(508.314, 2506.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O5","Frequency":"5","HMP ID":"","LMP ID":"LMST04030214"},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=85.28, db=85.28, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile","Ionization mode":"+","Mass":"99.0684","Retention Time":"0.97679996","Score":"85.28","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0757, 51625.45)(101.0778, 4010.15)(117.1019, 3613.79)(216.1735, 1704.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-(Methoxycarbonylmethyl)butenedioate","Annotations":"(E)-2-(Methoxycarbonylmethyl)butenedioate [ C7 H8 O6, overall=40.92, db=40.92, KEGG ID=C11515, METLIN ID=69086 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(E)-2-(Methoxycarbonylmethyl)butenedioate","Ionization mode":"-","Mass":"188.0333","Retention Time":"5.6043997","Score":"40.92","KEGG ID":"C11515","MS1 Composite Spectrum":"(187.026, 3395.23)(233.0305, 3115.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.3888001","Annotations":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=74.23, db=74.23, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ]","CAS Number":"4042-36-8","ChEBI ID":"","Compound Name":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.3888001","Ionization mode":"-","Mass":"129.0426","Retention Time":"1.3888001","Score":"74.23","KEGG ID":"C02237","MS1 Composite Spectrum":"(128.0353, 8252.42)(129.0423, 754.79)(188.0579, 1246.72)(174.0415, 819.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O3","Frequency":"5","HMP ID":"HMDB00805","LMP ID":""},{"Metabolite":"(S)-2-Ethyl-3-hydroxypropionic acid","Annotations":"(S)-2-Ethyl-3-hydroxypropionic acid [ C5 H10 O3, overall=85.39, db=85.39, CAS ID=4374-62-3, METLIN ID=6618, HMP ID=HMDB02321 ]","CAS Number":"4374-62-3","ChEBI ID":"","Compound Name":"(S)-2-Ethyl-3-hydroxypropionic acid","Ionization mode":"+","Mass":"118.0634","Retention Time":"3.2946","Score":"85.39","KEGG ID":"","MS1 Composite Spectrum":"(101.0599, 32763.66)(102.0635, 2620.7)(141.0538, 4643.28)(119.0708, 3941.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3","Frequency":"5","HMP ID":"HMDB02321","LMP ID":""},{"Metabolite":"(S)-3'-Hydroxycoclaurine","Annotations":"(S)-3'-Hydroxycoclaurine [ C17 H19 N O4, overall=71.33, db=71.33, CAS ID=, KEGG ID=C06519, METLIN ID=64404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-3'-Hydroxycoclaurine","Ionization mode":"+","Mass":"301.1323","Retention Time":"5.6806","Score":"71.33","KEGG ID":"C06519","MS1 Composite Spectrum":"(324.1217, 3068.52)(302.1395, 14114.67)(303.1464, 2693.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-beta-Methylindolepyruvate","Annotations":"(S)-beta-Methylindolepyruvate [ C12 H11 N O3, overall=81.40, db=81.40, KEGG ID=C03914, METLIN ID=66077 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-beta-Methylindolepyruvate","Ionization mode":"+","Mass":"217.0752","Retention Time":"3.7121997","Score":"81.4","KEGG ID":"C03914","MS1 Composite Spectrum":"(218.0821, 28290.54)(219.0861, 4011.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Lisofylline","Annotations":"(S)-Lisofylline [ C13 H20 N4 O3, overall=86.05, db=86.05, CAS ID=100324-80-9, METLIN ID=45572 ]","CAS Number":"100324-80-9","ChEBI ID":"","Compound Name":"(S)-Lisofylline","Ionization mode":"+","Mass":"297.1805","Retention Time":"0.86020005","Score":"86.05","KEGG ID":"","MS1 Composite Spectrum":"(298.1878, 25899.12)(299.1905, 4297.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N4 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"?-Erythroidine","Annotations":"?-Erythroidine [ C16 H19 N O3, overall=82.72, db=82.72, CAS ID=466-81-9, KEGG ID=C06532, METLIN ID=3404 ]","CAS Number":"466-81-9","ChEBI ID":"","Compound Name":"?-Erythroidine","Ionization mode":"-","Mass":"273.1355","Retention Time":"7.4772005","Score":"82.72","KEGG ID":"C06532","MS1 Composite Spectrum":"(272.1282, 22544.12)(273.1318, 4167.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"?-Hexalactone","Annotations":"?-Hexalactone [ C6 H10 O2, overall=87.33, db=87.33, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone","Ionization mode":"+","Mass":"114.0682","Retention Time":"4.0350003","Score":"87.33","KEGG ID":"","MS1 Composite Spectrum":"(97.0652, 9527.39)(98.0622, 1377.79)(115.0755, 116448.01)(116.0786, 8844.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"5","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=65.63, db=65.63, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid","Ionization mode":"+","Mass":"179.0951","Retention Time":"3.3497996","Score":"65.63","KEGG ID":"","MS1 Composite Spectrum":"(180.1024, 11292.75)(181.1031, 2253.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1,2?-Epoxydeacetoxydihydrogedunin","Annotations":"1,2?-Epoxydeacetoxydihydrogedunin [ C26 H32 O7, overall=99.32, db=99.32, CAS ID=, METLIN ID=43690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2?-Epoxydeacetoxydihydrogedunin","Ionization mode":"+","Mass":"456.2145","Retention Time":"7.6032","Score":"99.32","KEGG ID":"","MS1 Composite Spectrum":"(479.2041, 10439.38)(480.2079, 3637.93)(457.2219, 70184.26)(458.2248, 19467.68)(459.228, 3660.95)(474.2478, 25296.32)(475.2509, 7482.88)(476.2544, 1659.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dihydroxytacrine","Annotations":"1,2-Dihydroxytacrine [ C13 H14 N2 O2, overall=85.27, db=85.27, CAS ID=146345-80-4, METLIN ID=2628 ]","CAS Number":"146345-80-4","ChEBI ID":"","Compound Name":"1,2-Dihydroxytacrine","Ionization mode":"-","Mass":"230.1053","Retention Time":"4.6992","Score":"85.27","KEGG ID":"","MS1 Composite Spectrum":"(229.098, 15978.6)(230.1016, 2010.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate","Annotations":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate [ C5 H10 O5 S, overall=89.55, db=89.55, CAS ID=30031-63-1, METLIN ID=749 ]","CAS Number":"30031-63-1","ChEBI ID":"","Compound Name":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate","Ionization mode":"-","Mass":"228.0304","Retention Time":"0.9286","Score":"89.55","KEGG ID":"","MS1 Composite Spectrum":"(227.0231, 33003.21)(228.0288, 3386.59)(229.0227, 2123.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-O-Diacetylzephyranthine","Annotations":"1,2-O-Diacetylzephyranthine [ C20 H23 N O6, overall=99.58, db=99.58, KEGG ID=C12171, METLIN ID=69341 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-O-Diacetylzephyranthine","Ionization mode":"+","Mass":"390.1793","Retention Time":"5.0059996","Score":"99.58","KEGG ID":"C12171","MS1 Composite Spectrum":"(391.1864, 70014.03)(392.1898, 16535.33)(393.1927, 3127.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-O-Diacetylzephyranthine +5.0668","Annotations":"1,2-O-Diacetylzephyranthine [ C20 H23 N O6, overall=99.14, db=99.14, KEGG ID=C12171, METLIN ID=69341 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-O-Diacetylzephyranthine +5.0668","Ionization mode":"+","Mass":"390.1791","Retention Time":"5.0668","Score":"99.14","KEGG ID":"C12171","MS1 Composite Spectrum":"(391.1866, 68446.7)(392.1895, 16153.08)(393.1939, 3113.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid","Annotations":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=97.95, db=97.95, KEGG ID=C15089, METLIN ID=70582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid","Ionization mode":"+","Mass":"273.1004","Retention Time":"2.7544","Score":"97.95","KEGG ID":"C15089","MS1 Composite Spectrum":"(274.1077, 36230.88)(275.1108, 5770.35)(276.1149, 1379.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"10,11-Dihydro-10,11-dihydroxyprotriptyline","Annotations":"10,11-Dihydro-10,11-dihydroxyprotriptyline [ C19 H23 N O2, overall=56.91, db=56.91, CAS ID=29785-65-7, METLIN ID=2188 ]","CAS Number":"29785-65-7","ChEBI ID":"","Compound Name":"10,11-Dihydro-10,11-dihydroxyprotriptyline","Ionization mode":"+","Mass":"297.1708","Retention Time":"6.9584","Score":"56.91","KEGG ID":"","MS1 Composite Spectrum":"(617.3303, 20177.85)(618.3342, 7838.58)(619.3348, 2442.83)(298.1785, 20172.25)(299.1829, 2370.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1037.2605@0.89159995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1037.2605@0.89159995","Ionization mode":"-","Mass":"1037.2605","Retention Time":"0.89159995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1036.2532, 3380.24)(1037.251, 1991.09)(1038.2471, 3110.46)(1039.2455, 1796.79)(1040.245, 3188.34)(1041.248, 1626.82)(1042.2383, 4963.39)(1043.2424, 1571.98)(1044.2328, 5852.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1039.622@12.3698","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1039.622@12.3698","Ionization mode":"+","Mass":"1039.622","Retention Time":"12.3698","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1040.6298, 4334.5)(1041.6326, 2946.69)(1042.6342, 1296.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1063.2152@0.88920003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1063.2152@0.88920003","Ionization mode":"-","Mass":"1063.2152","Retention Time":"0.88920003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1062.2079, 3712.35)(1063.2238, 1939.74)(1064.2074, 3052.27)(1065.2249, 1523.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1069.239@0.88979995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1069.239@0.88979995","Ionization mode":"-","Mass":"1069.239","Retention Time":"0.88979995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1068.2224, 3358.58)(1069.2198, 2537.63)(1070.2302, 2734.66)(1050.2244, 4334.69)(1051.2238, 1573.92)(1052.2261, 3027.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -7.4040003","Annotations":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=96.96, db=96.96, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ]","CAS Number":"60410-89-1","ChEBI ID":"","Compound Name":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -7.4040003","Ionization mode":"-","Mass":"320.1979","Retention Time":"7.4040003","Score":"96.96","KEGG ID":"C09685","MS1 Composite Spectrum":"(319.1906, 47068.76)(320.194, 10539.44)(321.1965, 1615.34)(365.1957, 701.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"10-Hydroxymorroniside +1.4087999","Annotations":"10-Hydroxymorroniside [ C17 H26 O12, overall=70.11, db=70.11, KEGG ID=C11660, METLIN ID=69148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Hydroxymorroniside +1.4087999","Ionization mode":"+","Mass":"422.14","Retention Time":"1.4087999","Score":"70.11","KEGG ID":"C11660","MS1 Composite Spectrum":"(423.1473, 53859.79)(424.1509, 9127.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O12","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1105.2015@0.892","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1105.2015@0.892","Ionization mode":"-","Mass":"1105.2015","Retention Time":"0.892","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1104.1986, 2750.94)(1105.2025, 1560.0)(1106.2094, 2257.83)(1150.198, 2150.46)(1151.1764, 2147.33)(1152.1816, 2508.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1145.201@0.88860005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1145.201@0.88860005","Ionization mode":"-","Mass":"1145.201","Retention Time":"0.88860005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1144.1849, 3023.95)(1145.1865, 2505.81)(1146.1846, 2972.12)(1126.1825, 2080.01)(1127.1821, 1713.82)(1128.1777, 1912.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid","Annotations":"12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid [ C22 H38 O3, overall=47.31, db=47.31, Lipid ID=LMFA01150002, METLIN ID=45904 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid","Ionization mode":"+","Mass":"350.2824","Retention Time":"12.878","Score":"47.31","KEGG ID":"","MS1 Composite Spectrum":"(373.2727, 1844.3)(368.3156, 2296.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA01150002"},{"Metabolite":"13,14-epoxy Fluprostenol Isopropyl Ester","Annotations":"13,14-epoxy Fluprostenol Isopropyl Ester [ C26 H35 F3 O7, overall=87.42, db=87.42, METLIN ID=45588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13,14-epoxy Fluprostenol Isopropyl Ester","Ionization mode":"+","Mass":"516.2359","Retention Time":"8.2504","Score":"87.42","KEGG ID":"","MS1 Composite Spectrum":"(539.225, 23849.02)(540.2284, 7518.77)(541.2321, 2035.46)(517.2432, 98388.06)(518.2467, 31202.16)(519.2499, 6401.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 F3 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"13-Deoxytedanolide +9.2671995","Annotations":"13-Deoxytedanolide [ C32 H50 O10, overall=75.11, db=75.11, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ]","CAS Number":"134455-11-1","ChEBI ID":"","Compound Name":"13-Deoxytedanolide +9.2671995","Ionization mode":"+","Mass":"594.3405","Retention Time":"9.2671995","Score":"75.11","KEGG ID":"C16861","MS1 Composite Spectrum":"(617.3296, 139769.73)(618.3335, 44828.37)(619.3453, 54483.29)(620.3486, 18581.15)(621.3514, 4844.31)(1211.6665, 15631.43)(1212.6711, 9393.96)(1213.6797, 5434.92)(1214.683, 2171.76)(595.3479, 235182.66)(596.3518, 75147.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H50 O10","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"15-HETE-G","Annotations":"15-HETE-G [ C23 H38 O5, overall=67.66, db=67.66, Lipid ID=LMGL01010030, METLIN ID=75561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-HETE-G","Ionization mode":"+","Mass":"394.2697","Retention Time":"11.905199","Score":"67.66","KEGG ID":"","MS1 Composite Spectrum":"(395.277, 12601.33)(396.2802, 3702.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O5","Frequency":"5","HMP ID":"","LMP ID":"LMGL01010030"},{"Metabolite":"15-hydroxy stearic acid -12.165601","Annotations":"15-hydroxy stearic acid [ C18 H36 O3, overall=97.14, db=97.14, Lipid ID=LMFA01050067, METLIN ID=35445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-hydroxy stearic acid -12.165601","Ionization mode":"-","Mass":"300.2656","Retention Time":"12.165601","Score":"97.14","KEGG ID":"","MS1 Composite Spectrum":"(299.2583, 47300.01)(300.2619, 8851.52)(301.2649, 1315.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA01050067"},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=99.70, db=99.70, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"374.2819","Retention Time":"8.351","Score":"99.7","KEGG ID":"","MS1 Composite Spectrum":"(397.2714, 15439.05)(398.2746, 4961.76)(399.2737, 1385.22)(771.5547, 2473.63)(772.5565, 1385.27)(375.2903, 6339.14)(376.2928, 1928.2)(392.3161, 123541.37)(393.3195, 34083.7)(394.3221, 5537.33)(749.5784, 2487.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid +9.6882","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=99.54, db=99.54, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid +9.6882","Ionization mode":"+","Mass":"374.2824","Retention Time":"9.6882","Score":"99.54","KEGG ID":"","MS1 Composite Spectrum":"(357.2791, 44175.12)(358.2824, 11960.04)(359.2853, 1990.19)(375.2894, 11748.4)(376.2919, 3368.68)(392.3161, 1818.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1635.1136@10.5868","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1635.1136@10.5868","Ionization mode":"-","Mass":"1635.1136","Retention Time":"10.5868","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1634.1064, 8813.14)(1635.11, 9058.06)(1636.1133, 5151.79)(1637.1143, 2048.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one","Annotations":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one [ C20 H30 O2, overall=81.29, db=81.29, CAS ID=7642-58-2, KEGG ID=C14588, METLIN ID=70183 ]","CAS Number":"7642-58-2","ChEBI ID":"","Compound Name":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one","Ionization mode":"+","Mass":"302.2252","Retention Time":"11.3026","Score":"81.29","KEGG ID":"C14588","MS1 Composite Spectrum":"(303.2323, 18636.24)(304.2372, 3876.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"17-Epiestriol +4.0514","Annotations":"17-Epiestriol [ C18 H24 O3, overall=90.10, db=90.10, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ]","CAS Number":"1228-72-4","ChEBI ID":"","Compound Name":"17-Epiestriol +4.0514","Ionization mode":"+","Mass":"310.1531","Retention Time":"4.0514","Score":"90.1","KEGG ID":"","MS1 Composite Spectrum":"(311.1604, 103872.86)(312.1642, 17293.31)(313.1719, 3703.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"5","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"17-Epiestriol +4.5494","Annotations":"17-Epiestriol [ C18 H24 O3, overall=90.06, db=90.06, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ]","CAS Number":"1228-72-4","ChEBI ID":"","Compound Name":"17-Epiestriol +4.5494","Ionization mode":"+","Mass":"310.1531","Retention Time":"4.5494","Score":"90.06","KEGG ID":"","MS1 Composite Spectrum":"(311.1604, 82397.14)(312.1644, 14000.03)(313.1714, 3293.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"5","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"19-hydroxy-Resolvin E1 -6.4787993","Annotations":"19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=93.96, db=93.96, Lipid ID=LMFA03070045, METLIN ID=75045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-Resolvin E1 -6.4787993","Ionization mode":"-","Mass":"366.2029","Retention Time":"6.4787993","Score":"93.96","KEGG ID":"","MS1 Composite Spectrum":"(365.1956, 31973.38)(366.199, 6770.38)(367.2026, 1623.57)(411.2005, 1371.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O6","Frequency":"5","HMP ID":"","LMP ID":"LMFA03070045"},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +1.8387998","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=78.69, db=78.69, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +1.8387998","Ionization mode":"+","Mass":"165.0788","Retention Time":"1.8387998","Score":"78.69","KEGG ID":"","MS1 Composite Spectrum":"(166.0845, 23778.68)(167.0864, 1841.99)(168.0752, 1466.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"5","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide","Annotations":"2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide [ C15 H8 F3 N O3, overall=31.96, db=31.96, KEGG ID=C15394, METLIN ID=70863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide","Ionization mode":"-","Mass":"307.0486","Retention Time":"0.9632","Score":"31.96","KEGG ID":"C15394","MS1 Composite Spectrum":"(306.0407, 15363.29)(288.0324, 5430.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H8 F3 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=53.43, db=53.43, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline","Ionization mode":"+","Mass":"220.0954","Retention Time":"1.6246","Score":"53.43","KEGG ID":"","MS1 Composite Spectrum":"(243.087, 2796.03)(221.1034, 11345.67)(222.1117, 2181.68)(223.1102, 2984.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +3.3056","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=70.63, db=70.63, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +3.3056","Ionization mode":"+","Mass":"220.095","Retention Time":"3.3056","Score":"70.63","KEGG ID":"","MS1 Composite Spectrum":"(203.0921, 29368.77)(204.0958, 2182.19)(243.0853, 4703.73)(221.1026, 10801.72)(222.1092, 2712.41)(238.1293, 6582.16)(458.2284, 1339.54)(441.1964, 46543.59)(442.2001, 9731.94)(443.2032, 2451.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"20-hydroxy-PGE2 -6.2907996","Annotations":"20-hydroxy-PGE2 [ C20 H32 O6, overall=94.77, db=94.77, Lipid ID=LMFA03010014, METLIN ID=36096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20-hydroxy-PGE2 -6.2907996","Ionization mode":"-","Mass":"368.2187","Retention Time":"6.2907996","Score":"94.77","KEGG ID":"","MS1 Composite Spectrum":"(367.2114, 27562.2)(368.215, 6777.12)(369.2169, 1121.54)(413.2171, 618.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O6","Frequency":"5","HMP ID":"","LMP ID":"LMFA03010014"},{"Metabolite":"220.0356@0.96260005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"220.0356@0.96260005","Ionization mode":"-","Mass":"220.0356","Retention Time":"0.96260005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(219.0284, 19606.92)(220.0299, 7313.09)(221.0262, 7002.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-1,2-bis(p-chlorophenyl)ethanol","Annotations":"2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=59.42, db=59.42, KEGG ID=C15427, METLIN ID=70896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-1,2-bis(p-chlorophenyl)ethanol","Ionization mode":"-","Mass":"281.0354","Retention Time":"2.1139998","Score":"59.42","KEGG ID":"C15427","MS1 Composite Spectrum":"(280.0283, 24792.44)(281.0312, 4364.21)(282.0252, 1573.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 Cl2 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3-carboxymuconate semialdehyde","Annotations":"2-Amino-3-carboxymuconate semialdehyde [ C7 H7 N O5, overall=86.48, db=86.48, CAS ID=2189-46-0, KEGG ID=C04409, METLIN ID=3319 ]","CAS Number":"2189-46-0","ChEBI ID":"","Compound Name":"2-Amino-3-carboxymuconate semialdehyde","Ionization mode":"+","Mass":"185.032","Retention Time":"0.8274","Score":"86.48","KEGG ID":"C04409","MS1 Composite Spectrum":"(186.0393, 38847.93)(187.0424, 2985.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=78.81, db=78.81, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate","Ionization mode":"+","Mass":"145.0741","Retention Time":"0.94519997","Score":"78.81","KEGG ID":"C05825","MS1 Composite Spectrum":"(128.0718, 1557.66)(168.0658, 8817.97)(313.1403, 1647.16)(146.0816, 15644.96)(147.0846, 1909.47)(291.1569, 6522.5)(292.1486, 1134.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-8-oxo-9,10-epoxy-decanoic acid +3.7764","Annotations":"2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=80.58, db=80.58, KEGG ID=C12027, METLIN ID=35859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-8-oxo-9,10-epoxy-decanoic acid +3.7764","Ionization mode":"+","Mass":"215.1162","Retention Time":"3.7764","Score":"80.58","KEGG ID":"C12027","MS1 Composite Spectrum":"(198.1134, 3056.14)(238.1065, 4147.26)(216.1236, 19791.62)(217.1261, 3079.56)(233.1471, 9685.68)(234.148, 1763.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Deoxysepiapterin","Annotations":"2-Deoxysepiapterin [ C9 H11 N5 O2, overall=83.22, db=83.22, METLIN ID=5378, HMP ID=HMDB00389 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Deoxysepiapterin","Ionization mode":"+","Mass":"243.0724","Retention Time":"1.0142","Score":"83.22","KEGG ID":"","MS1 Composite Spectrum":"(244.0797, 35836.31)(245.0832, 4670.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O2","Frequency":"5","HMP ID":"HMDB00389","LMP ID":""},{"Metabolite":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo-","Annotations":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=80.98, db=80.98, Lipid ID=LMFA01050242, METLIN ID=74608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo-","Ionization mode":"-","Mass":"174.0526","Retention Time":"1.6223999","Score":"80.98","KEGG ID":"","MS1 Composite Spectrum":"(173.0454, 7453.84)(174.0479, 857.28)(233.0667, 2492.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"5","HMP ID":"","LMP ID":"LMFA01050242"},{"Metabolite":"2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-","Annotations":"2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- [ C14 H20 N2 O3, overall=98.82, db=98.82, CAS ID=40053-65-4, METLIN ID=1944 ]","CAS Number":"40053-65-4","ChEBI ID":"","Compound Name":"2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-","Ionization mode":"+","Mass":"264.1479","Retention Time":"4.0322003","Score":"98.82","KEGG ID":"","MS1 Composite Spectrum":"(265.1552, 231537.78)(266.1583, 36297.06)(267.1601, 4912.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Hydroxy-2,4',6'-trimethoxychalcone +10.6666","Annotations":"2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=46.24, db=46.24, Lipid ID=LMPK12120205, METLIN ID=52009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-2,4',6'-trimethoxychalcone +10.6666","Ionization mode":"+","Mass":"314.1158","Retention Time":"10.6666","Score":"46.24","KEGG ID":"","MS1 Composite Spectrum":"(337.104, 5415.45)(315.1231, 4627.08)(332.1515, 2262.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"5","HMP ID":"","LMP ID":"LMPK12120205"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.0612","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=96.39, db=96.39, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.0612","Ionization mode":"-","Mass":"228.0631","Retention Time":"4.0612","Score":"96.39","KEGG ID":"C06581","MS1 Composite Spectrum":"(227.0559, 17076.48)(228.0592, 1579.89)(229.0648, 573.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.164","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=86.25, db=86.25, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.164","Ionization mode":"-","Mass":"228.063","Retention Time":"4.164","Score":"86.25","KEGG ID":"C06581","MS1 Composite Spectrum":"(227.0558, 14528.13)(228.0591, 1675.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-5-methylquinone","Annotations":"2-Hydroxy-5-methylquinone [ C7 H6 O3, overall=87.32, db=87.32, CAS ID=615-91-8, KEGG ID=C18316, METLIN ID=72151 ]","CAS Number":"615-91-8","ChEBI ID":"","Compound Name":"2-Hydroxy-5-methylquinone","Ionization mode":"-","Mass":"138.0317","Retention Time":"4.4206","Score":"87.32","KEGG ID":"C18316","MS1 Composite Spectrum":"(137.0246, 14217.76)(138.0279, 1205.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxymethylserine","Annotations":"2-Hydroxymethylserine [ C4 H9 N O4, overall=46.98, db=46.98, KEGG ID=C03059, METLIN ID=65894 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxymethylserine","Ionization mode":"+","Mass":"135.0535","Retention Time":"1.1948","Score":"46.98","KEGG ID":"C03059","MS1 Composite Spectrum":"(118.0501, 3198.17)(158.0427, 6877.57)(136.0602, 5195.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxypyridine","Annotations":"2-Hydroxypyridine [ C5 H5 N O, overall=87.25, db=87.25, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ]","CAS Number":"142-08-5","ChEBI ID":"","Compound Name":"2-Hydroxypyridine","Ionization mode":"+","Mass":"112.0638","Retention Time":"1.1444","Score":"87.25","KEGG ID":"C02502","MS1 Composite Spectrum":"(95.0605, 2709.89)(113.0711, 141150.84)(114.0742, 7425.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2methyl-3-ketovaleric acid +1.3822","Annotations":"2methyl-3-ketovaleric acid [ C5 H8 O3, overall=58.83, db=58.83, Lipid ID=LMFA01060192, METLIN ID=45873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2methyl-3-ketovaleric acid +1.3822","Ionization mode":"+","Mass":"116.0477","Retention Time":"1.3822","Score":"58.83","KEGG ID":"","MS1 Composite Spectrum":"(117.0566, 4394.94)(134.0811, 9774.54)(135.0877, 1516.92)(250.1295, 6325.39)(251.1425, 1859.07)(252.1325, 3283.97)(233.1054, 1777.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA01060192"},{"Metabolite":"2-Methylbutyroylcarnitine","Annotations":"2-Methylbutyroylcarnitine [ C12 H24 N O4, overall=32.17, db=32.17, CAS ID=31023-25-3, METLIN ID=5367, HMP ID=HMDB00378 ]","CAS Number":"31023-25-3","ChEBI ID":"","Compound Name":"2-Methylbutyroylcarnitine","Ionization mode":"+","Mass":"228.138","Retention Time":"8.8468","Score":"32.17","KEGG ID":"","MS1 Composite Spectrum":"(229.1445, 2332.87)(246.1721, 4891.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N O4","Frequency":"5","HMP ID":"HMDB00378","LMP ID":""},{"Metabolite":"2-oxo-octadecanoic acid -11.7202","Annotations":"2-oxo-octadecanoic acid [ C18 H34 O3, overall=66.78, db=66.78, KEGG ID=C00869, METLIN ID=35809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-octadecanoic acid -11.7202","Ionization mode":"-","Mass":"298.2498","Retention Time":"11.7202","Score":"66.78","KEGG ID":"C00869","MS1 Composite Spectrum":"(297.2426, 6223.76)(298.2457, 1900.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-octadecanoic acid -12.188801","Annotations":"2-oxo-octadecanoic acid [ C18 H34 O3, overall=62.67, db=62.67, KEGG ID=C00869, METLIN ID=35809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-octadecanoic acid -12.188801","Ionization mode":"-","Mass":"298.2499","Retention Time":"12.188801","Score":"62.67","KEGG ID":"C00869","MS1 Composite Spectrum":"(297.2425, 4549.42)(298.2456, 1497.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +1.6209999","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=85.83, db=85.83, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +1.6209999","Ionization mode":"+","Mass":"145.1104","Retention Time":"1.6209999","Score":"85.83","KEGG ID":"","MS1 Composite Spectrum":"(146.1177, 51338.89)(147.1209, 5390.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3,16-Dideoxymexicanolide-3?-Diol","Annotations":"3,16-Dideoxymexicanolide-3?-Diol [ C27 H36 O7, overall=86.44, db=86.44, CAS ID=, METLIN ID=43636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,16-Dideoxymexicanolide-3?-Diol","Ionization mode":"-","Mass":"472.2474","Retention Time":"7.3232","Score":"86.44","KEGG ID":"","MS1 Composite Spectrum":"(471.2396, 8782.2)(472.2426, 3124.81)(473.2419, 1044.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-dioxo-decanoic acid","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=72.65, db=72.65, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid","Ionization mode":"+","Mass":"217.1321","Retention Time":"4.6882","Score":"72.65","KEGG ID":"","MS1 Composite Spectrum":"(218.1394, 9067.38)(219.1431, 1680.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"5","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3,6-dioxo-decanoic acid +3.1858","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=92.16, db=92.16, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid +3.1858","Ionization mode":"+","Mass":"217.1327","Retention Time":"3.1858","Score":"92.16","KEGG ID":"","MS1 Composite Spectrum":"(218.14, 449469.16)(219.1428, 56414.38)(220.1447, 6736.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"5","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=81.07, db=81.07, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid","Ionization mode":"+","Mass":"406.2718","Retention Time":"7.1400003","Score":"81.07","KEGG ID":"","MS1 Composite Spectrum":"(429.2611, 16677.79)(430.2646, 4841.52)(407.2791, 16848.23)(408.2817, 4663.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.8082","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=92.75, db=92.75, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.8082","Ionization mode":"+","Mass":"406.2721","Retention Time":"7.8082","Score":"92.75","KEGG ID":"","MS1 Composite Spectrum":"(429.2619, 9173.67)(430.2667, 2947.4)(407.2793, 47103.48)(408.2833, 12621.0)(409.2927, 2748.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"329.7627@0.8938001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"329.7627@0.8938001","Ionization mode":"-","Mass":"329.7627","Retention Time":"0.8938001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(658.5174, 6862.22)(659.5134, 4477.18)(660.5295, 2969.64)(328.7559, 52498.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"334.7754@0.8934","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"334.7754@0.8934","Ionization mode":"+","Mass":"334.7754","Retention Time":"0.8934","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(692.5428, 4446.16)(352.8085, 5609.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"383.7564@0.8964","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"383.7564@0.8964","Ionization mode":"+","Mass":"383.7564","Retention Time":"0.8964","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(384.7635, 19689.41)(785.5484, 8435.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"398.7312@5.4156","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"398.7312@5.4156","Ionization mode":"+","Mass":"398.7312","Retention Time":"5.4156","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(399.7392, 3775.04)(798.4689, 3513.74)(799.4732, 1561.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"399.7453@0.8882","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"399.7453@0.8882","Ionization mode":"-","Mass":"399.7453","Retention Time":"0.8882","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(798.4878, 3062.22)(398.7392, 4919.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate","Annotations":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=76.82, db=76.82, KEGG ID=C15272, METLIN ID=70748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate","Ionization mode":"-","Mass":"418.2707","Retention Time":"9.9944","Score":"76.82","KEGG ID":"C15272","MS1 Composite Spectrum":"(417.2632, 3425.9)(418.2664, 863.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-Aminoquinoline +12.6012","Annotations":"3-Aminoquinoline [ C9 H8 N2, overall=50.26, db=50.26, CAS ID=580-17-6, METLIN ID=4108 ]","CAS Number":"580-17-6","ChEBI ID":"","Compound Name":"3-Aminoquinoline +12.6012","Ionization mode":"+","Mass":"166.0488","Retention Time":"12.6012","Score":"50.26","KEGG ID":"","MS1 Composite Spectrum":"(167.056, 6643.42)(168.0662, 2201.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-Buten-1-amine +1.2847999","Annotations":"3-Buten-1-amine [ C4 H9 N, overall=87.90, db=87.90, KEGG ID=C12244, METLIN ID=69390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Buten-1-amine +1.2847999","Ionization mode":"+","Mass":"71.0736","Retention Time":"1.2847999","Score":"87.9","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0808, 97458.83)(73.0842, 4407.04)(160.1802, 1377.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-cis-Hydroxyglipizide -3.3811996","Annotations":"3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=90.01, db=90.01, CAS ID=38207-37-3, METLIN ID=3122 ]","CAS Number":"38207-37-3","ChEBI ID":"","Compound Name":"3-cis-Hydroxyglipizide -3.3811996","Ionization mode":"-","Mass":"521.1943","Retention Time":"3.3811996","Score":"90.01","KEGG ID":"","MS1 Composite Spectrum":"(520.187, 19715.67)(521.1907, 4330.41)(522.1925, 1515.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N5 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-cis-Hydroxyglipizide -3.454","Annotations":"3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=89.16, db=89.16, CAS ID=38207-37-3, METLIN ID=3122 ]","CAS Number":"38207-37-3","ChEBI ID":"","Compound Name":"3-cis-Hydroxyglipizide -3.454","Ionization mode":"-","Mass":"521.1938","Retention Time":"3.454","Score":"89.16","KEGG ID":"","MS1 Composite Spectrum":"(520.1865, 26817.54)(521.1896, 5747.72)(522.1923, 2079.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N5 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deazaneplanocin A","Annotations":"3-Deazaneplanocin A [ C12 H14 N4 O3, overall=49.02, db=49.02, CAS ID=102052-95-9, METLIN ID=64841 ]","CAS Number":"102052-95-9","ChEBI ID":"","Compound Name":"3-Deazaneplanocin A","Ionization mode":"+","Mass":"262.1037","Retention Time":"1.4058001","Score":"49.02","KEGG ID":"","MS1 Composite Spectrum":"(263.1138, 4468.51)(264.1114, 2283.63)(265.1174, 3351.75)(280.1394, 22636.94)(281.1445, 4236.89)(282.1282, 2823.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N4 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-Epihydroxymugineic acid +3.8194","Annotations":"3-Epihydroxymugineic acid [ C12 H20 N2 O9, overall=75.30, db=75.30, KEGG ID=C15501, METLIN ID=70949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Epihydroxymugineic acid +3.8194","Ionization mode":"+","Mass":"353.1446","Retention Time":"3.8194","Score":"75.3","KEGG ID":"C15501","MS1 Composite Spectrum":"(354.1518, 47120.12)(355.155, 9029.04)(356.1504, 5206.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O9","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-3-methyl-2-oxo-pentanoic acid -3.9445999","Annotations":"3-hydroxy-3-methyl-2-oxo-pentanoic acid [ C6 H10 O4, overall=99.90, db=99.90, KEGG ID=C04237, METLIN ID=34692 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-3-methyl-2-oxo-pentanoic acid -3.9445999","Ionization mode":"-","Mass":"146.0579","Retention Time":"3.9445999","Score":"99.9","KEGG ID":"C04237","MS1 Composite Spectrum":"(145.0506, 74590.73)(146.0539, 5302.94)(147.0559, 921.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxyanthranilic acid +3.4177997","Annotations":"3-Hydroxyanthranilic acid [ C7 H7 N O3, overall=97.65, db=97.65, CAS ID=548-93-6, KEGG ID=C00632, METLIN ID=3275, HMP ID=HMDB01476 ]","CAS Number":"548-93-6","ChEBI ID":"","Compound Name":"3-Hydroxyanthranilic acid +3.4177997","Ionization mode":"+","Mass":"153.0431","Retention Time":"3.4177997","Score":"97.65","KEGG ID":"C00632","MS1 Composite Spectrum":"(154.0504, 138754.94)(155.0539, 10829.1)(156.0581, 1541.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O3","Frequency":"5","HMP ID":"HMDB01476","LMP ID":""},{"Metabolite":"3-Hydroxyisovalerylcarnitine","Annotations":"3-Hydroxyisovalerylcarnitine [ C12 H24 N O5, overall=91.44, db=91.44, CAS ID=, METLIN ID=6505, HMP ID=HMDB02138 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxyisovalerylcarnitine","Ionization mode":"+","Mass":"244.1315","Retention Time":"5.322","Score":"91.44","KEGG ID":"","MS1 Composite Spectrum":"(267.1209, 20217.24)(268.1247, 3207.57)(262.1651, 23120.82)(263.1684, 3653.88)(264.1716, 1635.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N O5","Frequency":"5","HMP ID":"HMDB02138","LMP ID":""},{"Metabolite":"3-Hydroxypropenoate","Annotations":"3-Hydroxypropenoate [ C3 H4 O3, overall=47.55, db=47.55, KEGG ID=C12069, METLIN ID=69288 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxypropenoate","Ionization mode":"-","Mass":"88.0161","Retention Time":"1.3834001","Score":"47.55","KEGG ID":"C12069","MS1 Composite Spectrum":"(175.0236, 967.91)(87.0086, 1899.73)(147.0298, 9279.93)(133.0142, 857.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H4 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-Indolebutyric acid","Annotations":"3-Indolebutyric acid [ C12 H13 N O2, overall=92.92, db=92.92, CAS ID=133-32-4, KEGG ID=C11284, METLIN ID=6485, HMP ID=HMDB02096 ]","CAS Number":"133-32-4","ChEBI ID":"","Compound Name":"3-Indolebutyric acid","Ionization mode":"+","Mass":"203.0955","Retention Time":"3.3236","Score":"92.92","KEGG ID":"C11284","MS1 Composite Spectrum":"(204.1027, 56554.73)(205.1061, 9241.02)(206.1062, 2238.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"5","HMP ID":"HMDB02096","LMP ID":""},{"Metabolite":"3-oxo-4-methyl-pentanoic acid","Annotations":"3-oxo-4-methyl-pentanoic acid [ C6 H10 O3, overall=51.06, db=51.06, KEGG ID=C03467, METLIN ID=34691 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-4-methyl-pentanoic acid","Ionization mode":"+","Mass":"130.0639","Retention Time":"3.9836","Score":"51.06","KEGG ID":"C03467","MS1 Composite Spectrum":"(113.0607, 8038.81)(114.0647, 2601.68)(153.0533, 3907.09)(131.0712, 3151.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-dodecanoyl-CoA","Annotations":"3-oxo-dodecanoyl-CoA [ C33 H56 N7 O18 P3 S, overall=68.93, db=68.93, KEGG ID=C05263, METLIN ID=36645 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-dodecanoyl-CoA","Ionization mode":"-","Mass":"1009.2695","Retention Time":"0.891","Score":"68.93","KEGG ID":"C05263","MS1 Composite Spectrum":"(1008.2622, 3448.11)(1009.2656, 1838.82)(1010.2612, 1973.97)(1011.2705, 1239.59)(1012.2597, 1999.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H56 N7 O18 P3 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid +3.0314002","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=85.09, db=85.09, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +3.0314002","Ionization mode":"+","Mass":"189.1371","Retention Time":"3.0314002","Score":"85.09","KEGG ID":"","MS1 Composite Spectrum":"(190.1444, 48686.68)(191.1473, 5570.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid +3.1539998","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=97.83, db=97.83, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +3.1539998","Ionization mode":"+","Mass":"189.1371","Retention Time":"3.1539998","Score":"97.83","KEGG ID":"","MS1 Composite Spectrum":"(190.1444, 195255.11)(191.1477, 19796.47)(192.1489, 2282.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.0035999","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=50.50, db=50.50, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ]","CAS Number":"85352-99-4","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.0035999","Ionization mode":"+","Mass":"247.088","Retention Time":"1.0035999","Score":"50.5","KEGG ID":"C19603","MS1 Composite Spectrum":"(270.0767, 4572.74)(248.1015, 6315.59)(249.1067, 1623.94)(265.128, 1672.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide","Annotations":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=86.05, db=86.05, CAS ID=219583-10-5, METLIN ID=3057 ]","CAS Number":"219583-10-5","ChEBI ID":"","Compound Name":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide","Ionization mode":"+","Mass":"480.182","Retention Time":"3.2806","Score":"86.05","KEGG ID":"","MS1 Composite Spectrum":"(481.1893, 87736.46)(482.1927, 18881.79)(483.1945, 3913.14)(484.201, 782.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N3 O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.4224","Annotations":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=84.18, db=84.18, CAS ID=219583-10-5, METLIN ID=3057 ]","CAS Number":"219583-10-5","ChEBI ID":"","Compound Name":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.4224","Ionization mode":"+","Mass":"480.1825","Retention Time":"3.4224","Score":"84.18","KEGG ID":"","MS1 Composite Spectrum":"(481.1897, 267497.16)(482.1927, 54360.13)(483.1966, 13214.81)(484.1996, 964.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N3 O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"415.4913@6.6520004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"415.4913@6.6520004","Ionization mode":"+","Mass":"415.4913","Retention Time":"6.6520004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(433.5254, 6936.82)(849.0161, 11103.78)(850.0181, 2686.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"420.7446@5.5034003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"420.7446@5.5034003","Ionization mode":"+","Mass":"420.7446","Retention Time":"5.5034003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(421.7524, 6618.18)(842.4954, 4243.83)(843.4981, 1918.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"429.2578@5.4906","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"429.2578@5.4906","Ionization mode":"+","Mass":"429.2578","Retention Time":"5.4906","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(430.2651, 23563.42)(431.2723, 13241.35)(432.2772, 2042.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"449.6738@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"449.6738@0.893","Ionization mode":"-","Mass":"449.6738","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(898.3412, 3505.58)(899.3373, 3418.66)(900.3469, 3052.45)(901.3403, 1940.1)(448.6666, 15763.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"466.7963@6.2556","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"466.7963@6.2556","Ionization mode":"+","Mass":"466.7963","Retention Time":"6.2556","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(467.8036, 40944.65)(468.8068, 3327.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"481.8017@6.0031996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"481.8017@6.0031996","Ionization mode":"+","Mass":"481.8017","Retention Time":"6.0031996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(482.8094, 567552.8)(483.8117, 48693.52)(484.8026, 3090.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"486.7839@5.7648","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"486.7839@5.7648","Ionization mode":"+","Mass":"486.7839","Retention Time":"5.7648","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(487.7914, 19281.02)(488.7952, 3543.79)(974.573, 5257.59)(975.5781, 2390.84)(976.5804, 1146.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"495.7984@5.6636","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"495.7984@5.6636","Ionization mode":"+","Mass":"495.7984","Retention Time":"5.6636","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(496.8056, 36010.59)(497.8074, 3618.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=65.05, db=65.05, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine","Ionization mode":"+","Mass":"208.1217","Retention Time":"0.95219994","Score":"65.05","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1289, 22994.12)(210.1333, 5269.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=70.95, db=70.95, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol","Ionization mode":"+","Mass":"208.1469","Retention Time":"9.552199","Score":"70.95","KEGG ID":"C14236","MS1 Composite Spectrum":"(209.1543, 7502.16)(210.1575, 1736.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxovalproic acid +1.7506001","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=98.01, db=98.01, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid +1.7506001","Ionization mode":"+","Mass":"175.1214","Retention Time":"1.7506001","Score":"98.01","KEGG ID":"C16655","MS1 Composite Spectrum":"(176.1287, 158244.94)(177.1319, 15622.43)(178.1335, 1580.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-PIOL +1.0442001","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=85.39, db=85.39, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ]","CAS Number":"132033-91-1","ChEBI ID":"","Compound Name":"4-PIOL +1.0442001","Ionization mode":"+","Mass":"168.0904","Retention Time":"1.0442001","Score":"85.39","KEGG ID":"C13710","MS1 Composite Spectrum":"(169.0977, 65174.25)(170.1007, 7188.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-PIOL +3.5001998","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=82.25, db=82.25, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ]","CAS Number":"132033-91-1","ChEBI ID":"","Compound Name":"4-PIOL +3.5001998","Ionization mode":"+","Mass":"168.0905","Retention Time":"3.5001998","Score":"82.25","KEGG ID":"C13710","MS1 Composite Spectrum":"(191.08, 10507.3)(169.0977, 73275.57)(170.0995, 8864.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene","Annotations":"5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene [ C14 H12 O2 S2, overall=38.90, db=38.90, KEGG ID=C04485, METLIN ID=66192 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene","Ionization mode":"-","Mass":"276.0263","Retention Time":"0.9618","Score":"38.9","KEGG ID":"C04485","MS1 Composite Spectrum":"(275.019, 9697.37)(335.0384, 2282.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O2 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"508.797@5.8427997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"508.797@5.8427997","Ionization mode":"+","Mass":"508.797","Retention Time":"5.8427997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(509.8046, 23947.74)(510.8096, 4682.1)(1018.5998, 3383.92)(1019.6061, 1462.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"508.8065@6.2584","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"508.8065@6.2584","Ionization mode":"+","Mass":"508.8065","Retention Time":"6.2584","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(509.8133, 48070.98)(510.8158, 4847.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"517.812@5.7426004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"517.812@5.7426004","Ionization mode":"+","Mass":"517.812","Retention Time":"5.7426004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(518.8196, 56770.2)(519.8216, 5568.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"518.1651@10.590001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"518.1651@10.590001","Ionization mode":"-","Mass":"518.1651","Retention Time":"10.590001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(517.1562, 1856.53)(518.1562, 1119.67)(519.1535, 1725.03)(563.1676, 997.6)(564.17, 836.56)(565.1683, 1329.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"519.6126@0.8922","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"519.6126@0.8922","Ionization mode":"-","Mass":"519.6126","Retention Time":"0.8922","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1084.2297, 2407.75)(1085.2173, 1549.88)(1086.2256, 3075.31)(518.6053, 27618.2)(519.6053, 1021.52)(520.6028, 20074.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"541.7563@0.879","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"541.7563@0.879","Ionization mode":"-","Mass":"541.7563","Retention Time":"0.879","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(540.749, 21616.44)(541.7515, 1918.94)(542.7466, 13988.37)(543.7509, 1229.94)(544.7425, 5826.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"545.6066@0.9004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"545.6066@0.9004","Ionization mode":"+","Mass":"545.6066","Retention Time":"0.9004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(546.6142, 26542.0)(1092.2133, 4168.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"556.6747@6.607","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"556.6747@6.607","Ionization mode":"+","Mass":"556.6747","Retention Time":"6.607","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(557.682, 95296.73)(558.6824, 3513.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"587.6876@0.8820001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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Composite Spectrum":"(596.7093, 11803.94)(597.7075, 1578.36)(598.7073, 21610.03)(599.7078, 2113.96)(600.7044, 17563.93)(601.6989, 2022.46)(602.6997, 9713.2)(603.7067, 1637.06)(604.6951, 4389.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate -5.2769995","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=87.29, db=87.29, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -5.2769995","Ionization mode":"-","Mass":"416.1855","Retention Time":"5.2769995","Score":"87.29","KEGG ID":"","MS1 Composite Spectrum":"(415.1782, 7315.26)(416.1809, 1792.33)(417.1832, 832.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"5","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide","Annotations":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide [ C9 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db=63.01, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Oxoavermectin ''1b'' aglycone -9.2412","Ionization mode":"-","Mass":"614.3065","Retention Time":"9.2412","Score":"63.01","KEGG ID":"C11962","MS1 Composite Spectrum":"(1227.6084, 1794.78)(1228.6106, 1243.19)(1229.6198, 1250.03)(613.2991, 26691.19)(614.3023, 9694.23)(615.3132, 8356.08)(616.3169, 2146.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"5-trans U-44069","Annotations":"5-trans U-44069 [ C21 H34 O4, overall=44.19, db=44.19, METLIN ID=45679 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-trans U-44069","Ionization mode":"+","Mass":"350.2428","Retention Time":"13.440799","Score":"44.19","KEGG ID":"","MS1 Composite Spectrum":"(373.2322, 3951.83)(374.2352, 1568.84)(351.2495, 2406.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O4","Frequency":"5","HMP ID":"","LMP 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ID":""},{"Metabolite":"679.7475@6.4622","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"679.7475@6.4622","Ionization mode":"+","Mass":"679.7475","Retention Time":"6.4622","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(680.7552, 69742.98)(681.7573, 6330.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"689.4992@0.8917999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"689.4992@0.8917999","Ionization mode":"-","Mass":"689.4992","Retention Time":"0.8917999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(688.4925, 3821.79)(689.4949, 2231.25)(690.4876, 4908.63)(691.4869, 1897.65)(692.4838, 8088.4)(693.4848, 2629.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.623","Annotations":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=80.50, db=80.50, KEGG ID=C15256, METLIN ID=70733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.623","Ionization mode":"-","Mass":"468.2167","Retention Time":"7.623","Score":"80.5","KEGG ID":"C15256","MS1 Composite Spectrum":"(467.2087, 13530.69)(468.2128, 3641.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 F O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"6-Hydroxymelatonin","Annotations":"6-Hydroxymelatonin [ C13 H16 N2 O3, overall=59.16, db=59.16, CAS ID=2208-41-5, KEGG ID=C05643, METLIN ID=7013, HMP ID=HMDB04081 ]","CAS Number":"2208-41-5","ChEBI ID":"","Compound Name":"6-Hydroxymelatonin","Ionization mode":"+","Mass":"248.1169","Retention Time":"4.0670004","Score":"59.16","KEGG ID":"C05643","MS1 Composite Spectrum":"(249.1242, 11119.42)(250.1263, 3599.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O3","Frequency":"5","HMP ID":"HMDB04081","LMP 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5727.34)(775.6353, 2708.1)(776.6015, 6619.11)(777.6237, 1291.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"782.4758@6.6766","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"782.4758@6.6766","Ionization mode":"+","Mass":"782.4758","Retention Time":"6.6766","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(783.4824, 19033.19)(784.4833, 2752.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"7-nonynoic acid","Annotations":"7-nonynoic acid [ C9 H14 O2, overall=81.62, db=81.62, METLIN ID=35162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-nonynoic acid","Ionization mode":"+","Mass":"154.0997","Retention Time":"5.6039996","Score":"81.62","KEGG ID":"","MS1 Composite Spectrum":"(155.1071, 5841.27)(156.107, 1621.13)(172.1335, 21385.57)(173.1357, 2988.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid -7.4566","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=85.65, db=85.65, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -7.4566","Ionization mode":"-","Mass":"488.2424","Retention Time":"7.4566","Score":"85.65","KEGG ID":"","MS1 Composite Spectrum":"(487.2351, 8250.03)(488.2387, 2751.75)(489.2364, 1097.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"5","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"7-Sulfocholic acid -7.5332003","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=94.08, db=94.08, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -7.5332003","Ionization mode":"-","Mass":"488.2423","Retention Time":"7.5332003","Score":"94.08","KEGG ID":"","MS1 Composite Spectrum":"(487.2355, 15204.92)(488.2391, 4015.32)(489.2375, 1359.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"5","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"811.4037@0.89180005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"811.4037@0.89180005","Ionization mode":"-","Mass":"811.4037","Retention Time":"0.89180005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(810.3979, 24931.63)(811.4117, 2864.01)(812.3946, 22047.72)(813.4073, 1735.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"839.3942@0.89119995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"839.3942@0.89119995","Ionization mode":"-","Mass":"839.3942","Retention Time":"0.89119995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(838.3869, 4576.48)(839.3808, 3943.7)(840.3799, 5059.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"864.3716@0.8914","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"864.3716@0.8914","Ionization mode":"-","Mass":"864.3716","Retention Time":"0.8914","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(863.3704, 3226.85)(864.3698, 3310.48)(865.3647, 2152.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"8E-Heptadecenedioic acid","Annotations":"8E-Heptadecenedioic acid [ C17 H30 O4, overall=52.55, db=52.55, Lipid ID=LMFA01170053, METLIN ID=74925 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8E-Heptadecenedioic acid","Ionization mode":"+","Mass":"298.2156","Retention Time":"11.5198","Score":"52.55","KEGG ID":"","MS1 Composite Spectrum":"(321.2052, 2812.17)(322.2065, 1375.92)(299.2208, 1702.78)(316.2502, 2151.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O4","Frequency":"5","HMP ID":"","LMP ID":"LMFA01170053"},{"Metabolite":"9,10-epoxy-13-hydroxy-11-octadecenoic acid +10.8766","Annotations":"9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=51.69, db=51.69, KEGG ID=C14834, METLIN ID=35864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-epoxy-13-hydroxy-11-octadecenoic acid +10.8766","Ionization mode":"+","Mass":"312.2303","Retention Time":"10.8766","Score":"51.69","KEGG ID":"C14834","MS1 Composite Spectrum":"(295.2265, 2883.05)(335.2203, 5490.54)(336.2249, 2754.5)(313.2388, 1915.47)(330.2635, 3509.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"9,12-dioxo-dodecanoic acid -5.4215994","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=84.63, db=84.63, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid -5.4215994","Ionization mode":"-","Mass":"228.1358","Retention Time":"5.4215994","Score":"84.63","KEGG ID":"","MS1 Composite Spectrum":"(227.1285, 12453.03)(228.1322, 1948.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"5","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"976.816@0.89040005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"976.816@0.89040005","Ionization mode":"-","Mass":"976.816","Retention Time":"0.89040005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(975.8102, 2691.14)(976.8139, 2661.39)(977.8129, 2934.44)(978.8201, 1808.8)(979.82, 2273.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +14.107201","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=61.76, db=61.76, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +14.107201","Ionization mode":"+","Mass":"346.2369","Retention Time":"14.107201","Score":"61.76","KEGG ID":"","MS1 Composite Spectrum":"(369.2263, 4332.87)(370.2291, 1712.19)(371.2336, 1617.17)(364.2703, 2916.0)(365.2721, 1417.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"5","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroxy-hexadecan-1,16-dioic acid","Annotations":"9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=84.81, db=84.81, Lipid ID=LMFA01170057, METLIN ID=74927 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-hexadecan-1,16-dioic acid","Ionization mode":"-","Mass":"302.2086","Retention Time":"8.007","Score":"84.81","KEGG ID":"","MS1 Composite Spectrum":"(301.2015, 26442.88)(302.2049, 4734.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O5","Frequency":"5","HMP ID":"","LMP ID":"LMFA01170057"},{"Metabolite":"9-Hydroxyrisperidone","Annotations":"9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=85.60, db=85.60, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone","Ionization mode":"-","Mass":"486.2271","Retention Time":"6.8384004","Score":"85.6","KEGG ID":"","MS1 Composite Spectrum":"(485.22, 18169.3)(486.2224, 5167.41)(487.2263, 2410.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"9S,12S,13S-trihydroxy-10E-octadecenoic acid","Annotations":"9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, overall=96.93, db=96.93, KEGG ID=C14833, METLIN ID=36021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,12S,13S-trihydroxy-10E-octadecenoic acid","Ionization mode":"-","Mass":"330.2398","Retention Time":"8.0164","Score":"96.93","KEGG ID":"C14833","MS1 Composite Spectrum":"(329.2325, 34026.89)(330.2358, 6222.96)(331.2384, 970.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Acamprosate","Annotations":"Acamprosate [ C5 H11 N O4 S, overall=95.77, db=95.77, CAS ID=77337-76-9, METLIN ID=753 ]","CAS Number":"77337-76-9","ChEBI ID":"","Compound Name":"Acamprosate","Ionization mode":"-","Mass":"181.041","Retention Time":"1.3862001","Score":"95.77","KEGG ID":"","MS1 Composite Spectrum":"(361.0739, 800.57)(180.0337, 34488.08)(181.0365, 2748.12)(182.0347, 1953.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Acetyllycopsamine","Annotations":"Acetyllycopsamine [ C17 H27 N O6, overall=66.01, db=66.01, CAS ID=73544-48-6, KEGG ID=C16751, METLIN ID=71311 ]","CAS Number":"73544-48-6","ChEBI ID":"","Compound Name":"Acetyllycopsamine","Ionization mode":"+","Mass":"341.1853","Retention Time":"9.0154","Score":"66.01","KEGG ID":"C16751","MS1 Composite Spectrum":"(342.1927, 3421.64)(343.2018, 1364.41)(359.2191, 18162.64)(360.2246, 4342.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Actinidine","Annotations":"Actinidine [ C10 H13 N, overall=62.76, db=62.76, CAS ID=524-03-8, KEGG ID=C09910, METLIN ID=68002 ]","CAS Number":"524-03-8","ChEBI ID":"","Compound Name":"Actinidine","Ionization mode":"+","Mass":"147.1063","Retention Time":"0.96459997","Score":"62.76","KEGG ID":"C09910","MS1 Composite Spectrum":"(148.1135, 51239.05)(149.1169, 3333.66)(150.1128, 6074.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ala Arg","Annotations":"Ala Ala Arg [ C12 H24 N6 O4, overall=55.64, db=55.64, METLIN ID=22244 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ala Arg","Ionization mode":"+","Mass":"333.2129","Retention Time":"5.2734003","Score":"55.64","KEGG ID":"","MS1 Composite Spectrum":"(334.2202, 4964.44)(335.2257, 1410.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N6 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Sanshool +1.6300001","Annotations":"alpha-Sanshool [ C16 H25 N O, overall=76.19, db=76.19, CAS ID=504-97-2, KEGG ID=C17091, METLIN ID=71552 ]","CAS Number":"504-97-2","ChEBI ID":"","Compound Name":"alpha-Sanshool +1.6300001","Ionization mode":"+","Mass":"269.1743","Retention Time":"1.6300001","Score":"76.19","KEGG ID":"C17091","MS1 Composite Spectrum":"(252.1714, 3417.59)(270.1818, 22103.77)(271.1835, 4390.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Amabiline","Annotations":"Amabiline [ C15 H25 N O4, overall=76.60, db=76.60, CAS ID=17958-43-9, KEGG ID=C10263, METLIN ID=68206 ]","CAS Number":"17958-43-9","ChEBI ID":"","Compound Name":"Amabiline","Ionization mode":"+","Mass":"300.2042","Retention Time":"13.4444","Score":"76.6","KEGG ID":"C10263","MS1 Composite Spectrum":"(301.2115, 12143.64)(302.2161, 2757.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Ammodendrine +3.4542","Annotations":"Ammodendrine [ C12 H20 N2 O, overall=64.87, db=64.87, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ]","CAS Number":"494-15-5","ChEBI ID":"","Compound Name":"Ammodendrine +3.4542","Ionization mode":"+","Mass":"230.1385","Retention Time":"3.4542","Score":"64.87","KEGG ID":"C10125","MS1 Composite Spectrum":"(231.1458, 23868.91)(232.1502, 3324.18)(233.1351, 1679.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Anthopleurine","Annotations":"Anthopleurine [ C7 H16 N O4, overall=75.25, db=75.25, CAS ID=56595-17-6, KEGG ID=C16994, METLIN ID=71488 ]","CAS Number":"56595-17-6","ChEBI ID":"","Compound Name":"Anthopleurine","Ionization mode":"+","Mass":"177.0997","Retention Time":"1.2882","Score":"75.25","KEGG ID":"C16994","MS1 Composite Spectrum":"(160.0974, 3039.73)(200.0924, 12871.96)(178.107, 15246.31)(179.112, 1998.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Anthranilic acid +1.1104","Annotations":"Anthranilic acid [ C7 H7 N O2, overall=86.58, db=86.58, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ]","CAS Number":"118-92-3","ChEBI ID":"","Compound Name":"Anthranilic acid +1.1104","Ionization mode":"+","Mass":"154.0746","Retention Time":"1.1104","Score":"86.58","KEGG ID":"C00108","MS1 Composite Spectrum":"(155.0819, 159548.02)(156.0851, 13537.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Arbutin -3.9636002","Annotations":"Arbutin [ C12 H16 O7, overall=90.82, db=90.82, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ]","CAS Number":"497-76-7","ChEBI ID":"","Compound Name":"Arbutin -3.9636002","Ionization mode":"-","Mass":"272.089","Retention Time":"3.9636002","Score":"90.82","KEGG ID":"C06186","MS1 Composite Spectrum":"(271.0817, 13752.66)(272.0855, 1288.37)(273.0917, 546.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Thr","Annotations":"Arg Thr [ C10 H21 N5 O4, overall=48.71, db=48.71, METLIN ID=23740 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Thr","Ionization mode":"+","Mass":"275.1591","Retention Time":"0.93859994","Score":"48.71","KEGG ID":"","MS1 Composite Spectrum":"(298.1493, 5024.29)(276.1672, 11920.14)(277.1676, 1960.89)(278.1592, 2528.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N5 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine +3.9098","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=66.44, db=66.44, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine +3.9098","Ionization mode":"+","Mass":"284.1489","Retention Time":"3.9098","Score":"66.44","KEGG ID":"C10754","MS1 Composite Spectrum":"(285.1562, 14930.02)(286.1696, 3144.68)(287.164, 1934.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Artonin K","Annotations":"Artonin K [ C21 H18 O7, overall=58.46, db=58.46, Lipid ID=LMPK12111521, METLIN ID=49943 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artonin K","Ionization mode":"+","Mass":"382.1084","Retention Time":"0.9444","Score":"58.46","KEGG ID":"","MS1 Composite Spectrum":"(365.1065, 5782.76)(383.1163, 214418.6)(384.1196, 29739.99)(385.1229, 6955.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 O7","Frequency":"5","HMP ID":"","LMP ID":"LMPK12111521"},{"Metabolite":"Asn Arg His","Annotations":"Asn Arg His [ C16 H27 N9 O5, overall=69.49, db=69.49, METLIN ID=22946 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Arg His","Ionization mode":"+","Mass":"447.198","Retention Time":"3.788","Score":"69.49","KEGG ID":"","MS1 Composite Spectrum":"(448.2049, 12429.65)(449.2076, 2903.56)(450.2026, 1598.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N9 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Arg His +3.8260002","Annotations":"Asn Arg His [ C16 H27 N9 O5, overall=59.24, db=59.24, METLIN ID=22946 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Arg His +3.8260002","Ionization mode":"+","Mass":"447.1975","Retention Time":"3.8260002","Score":"59.24","KEGG ID":"","MS1 Composite Spectrum":"(448.2048, 10349.06)(449.2095, 2601.33)(450.2028, 1701.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N9 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Glu Val","Annotations":"Asn Glu Val [ C14 H24 N4 O7, overall=48.09, db=48.09, METLIN ID=19239 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Glu Val","Ionization mode":"+","Mass":"360.1664","Retention Time":"1.3962","Score":"48.09","KEGG ID":"","MS1 Composite Spectrum":"(343.1631, 7968.25)(344.1659, 3691.87)(345.1682, 4429.02)(383.1557, 90026.16)(384.1687, 16679.6)(385.1746, 4951.97)(361.1723, 11370.63)(362.1746, 4699.1)(363.1761, 3613.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline +1.391","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=58.48, db=58.48, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline +1.391","Ionization mode":"+","Mass":"282.1362","Retention Time":"1.391","Score":"58.48","KEGG ID":"C10755","MS1 Composite Spectrum":"(283.1435, 6236.69)(284.1411, 1612.51)(285.1468, 12977.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +6.0587997","Annotations":"Bestatin [ C16 H24 N2 O4, overall=82.39, db=82.39, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +6.0587997","Ionization mode":"+","Mass":"308.1734","Retention Time":"6.0587997","Score":"82.39","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.1647, 1493.51)(309.1807, 16056.61)(310.1845, 3501.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +6.1194","Annotations":"Bestatin [ C16 H24 N2 O4, overall=79.64, db=79.64, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +6.1194","Ionization mode":"+","Mass":"308.1739","Retention Time":"6.1194","Score":"79.64","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.1646, 1507.94)(309.1814, 13154.44)(310.1855, 3139.8)(311.1832, 1271.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +4.6794","Annotations":"butalbital [ C11 H16 N2 O3, overall=76.18, db=76.18, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +4.6794","Ionization mode":"+","Mass":"224.1163","Retention Time":"4.6794","Score":"76.18","KEGG ID":"","MS1 Composite Spectrum":"(225.1236, 9534.6)(226.1271, 2081.54)(227.1279, 1166.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H Cl O10 S5","Annotations":"[ C10 H Cl O10 S5, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H Cl O10 S5","Ionization mode":"+","Mass":"475.7878","Retention Time":"0.88920003","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(458.7853, 20272.34)(476.7934, 9235.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H Cl O10 S5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 Cl N O","Annotations":"[ C10 H10 Cl N O, overall=44.02, db=0.00, mfg=88.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 Cl N O","Ionization mode":"+","Mass":"195.0461","Retention Time":"8.3762","Score":"44.02","KEGG ID":"","MS1 Composite Spectrum":"(196.0529, 8366.36)(197.0554, 1501.22)(198.0504, 2815.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 Cl N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 N6","Annotations":"[ C10 H10 N6, overall=42.15, db=0.00, mfg=84.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 N6","Ionization mode":"+","Mass":"214.0963","Retention Time":"1.4101999","Score":"42.15","KEGG ID":"","MS1 Composite Spectrum":"(237.0853, 7539.23)(238.0783, 1141.8)(215.1036, 15071.83)(216.1074, 2006.99)(232.1306, 3530.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H11 N5","Annotations":"[ C10 H11 N5, overall=23.65, db=0.00, mfg=47.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H11 N5","Ionization mode":"+","Mass":"201.1012","Retention Time":"3.693","Score":"23.65","KEGG ID":"","MS1 Composite Spectrum":"(184.0977, 2759.01)(224.0904, 3727.01)(202.1084, 5844.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H15 N8","Annotations":"[ C10 H15 N8, overall=32.72, db=0.00, mfg=65.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H15 N8","Ionization mode":"+","Mass":"247.1429","Retention Time":"1.3851999","Score":"32.72","KEGG ID":"","MS1 Composite Spectrum":"(230.1364, 5188.09)(270.1328, 8059.91)(248.1491, 10285.56)(249.1493, 2458.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H8 N7 O2 -1.6147999","Annotations":"[ C10 H8 N7 O2, overall=38.15, db=0.00, mfg=76.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H8 N7 O2 -1.6147999","Ionization mode":"-","Mass":"258.0743","Retention Time":"1.6147999","Score":"38.15","KEGG ID":"","MS1 Composite Spectrum":"(257.0665, 7339.64)(258.0694, 1491.73)(303.0738, 798.09)(239.0585, 549.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N7 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H9 N5 +1.6290001","Annotations":"[ C10 H9 N5, overall=35.64, db=0.00, mfg=71.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H9 N5 +1.6290001","Ionization mode":"+","Mass":"199.0852","Retention Time":"1.6290001","Score":"35.64","KEGG ID":"","MS1 Composite Spectrum":"(200.0947, 8742.93)(201.0937, 1748.13)(217.119, 13797.51)(218.1235, 2756.58)(416.2075, 1367.23)(399.1752, 2029.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H N3 S2","Annotations":"[ C11 H N3 S2, overall=38.28, db=0.00, mfg=76.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H N3 S2","Ionization mode":"+","Mass":"238.9601","Retention Time":"0.8378","Score":"38.28","KEGG ID":"","MS1 Composite Spectrum":"(239.967, 35677.04)(240.9734, 6272.86)(241.966, 5847.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H N3 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H19 N5 O2","Annotations":"[ C11 H19 N5 O2, overall=47.80, db=0.00, mfg=95.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H19 N5 O2","Ionization mode":"+","Mass":"253.1542","Retention Time":"3.2092004","Score":"47.8","KEGG ID":"","MS1 Composite Spectrum":"(254.1615, 34580.05)(255.1644, 5429.67)(256.1679, 1459.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N5 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H22 N2","Annotations":"[ C12 H22 N2, overall=41.12, db=0.00, mfg=82.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H22 N2","Ionization mode":"+","Mass":"194.1785","Retention Time":"6.871","Score":"41.12","KEGG ID":"","MS1 Composite Spectrum":"(195.1861, 8216.22)(196.188, 1386.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H4 O10 S4","Annotations":"[ C12 H4 O10 S4, overall=39.74, db=0.00, mfg=79.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H4 O10 S4","Ionization mode":"-","Mass":"435.8686","Retention Time":"0.84860003","Score":"39.74","KEGG ID":"","MS1 Composite Spectrum":"(434.8613, 18386.59)(435.8663, 1175.74)(436.8573, 4011.18)(480.8681, 1773.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H4 O10 S4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C12:4n-2,4,8,10","Annotations":"C12:4n-2,4,8,10 [ C12 H16 O2, overall=44.55, db=44.55, Lipid ID=LMFA01030240, METLIN ID=73915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12:4n-2,4,8,10","Ionization mode":"+","Mass":"192.1159","Retention Time":"5.4421997","Score":"44.55","KEGG ID":"","MS1 Composite Spectrum":"(193.1231, 8023.11)(402.2686, 2310.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O2","Frequency":"5","HMP ID":"","LMP ID":"LMFA01030240"},{"Metabolite":"C13 H12 N4 O4","Annotations":"[ C13 H12 N4 O4, overall=41.09, db=0.00, mfg=82.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H12 N4 O4","Ionization mode":"+","Mass":"288.0853","Retention Time":"3.1411998","Score":"41.09","KEGG ID":"","MS1 Composite Spectrum":"(311.0747, 8384.97)(312.0793, 1454.66)(289.0948, 2636.98)(306.1189, 5212.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 N4 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H13 N O3 +6.1924","Annotations":"[ C13 H13 N O3, overall=41.34, db=0.00, mfg=82.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H13 N O3 +6.1924","Ionization mode":"+","Mass":"231.0902","Retention Time":"6.1924","Score":"41.34","KEGG ID":"","MS1 Composite Spectrum":"(254.0794, 5105.21)(255.0865, 1880.07)(232.0975, 28984.3)(233.1017, 4404.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 N4 O5 +3.3209999","Annotations":"[ C13 H14 N4 O5, overall=35.93, db=0.00, mfg=71.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 N4 O5 +3.3209999","Ionization mode":"+","Mass":"306.0962","Retention Time":"3.3209999","Score":"35.93","KEGG ID":"","MS1 Composite Spectrum":"(329.0847, 6411.24)(330.092, 1315.63)(324.1313, 6005.27)(325.1393, 1462.34)(326.138, 1630.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H17 N5 O4","Annotations":"[ C13 H17 N5 O4, overall=40.97, db=0.00, mfg=81.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H17 N5 O4","Ionization mode":"+","Mass":"307.1271","Retention Time":"0.96879995","Score":"40.97","KEGG ID":"","MS1 Composite Spectrum":"(330.1167, 9063.64)(308.1349, 18178.03)(309.1386, 3549.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N5 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H18 N4 O4","Annotations":"[ C13 H18 N4 O4, overall=36.66, db=0.00, mfg=73.31 ]","CAS Number":"","ChEBI ID":"","Compound 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Spectrum":"(918.327, 4377.92)(919.3304, 3371.83)(920.3284, 4229.63)(921.337, 2135.14)(922.3268, 3818.33)(923.3398, 1780.6)(924.3248, 3420.46)(964.337, 2032.79)(965.3474, 1715.9)(966.3159, 3003.49)(967.3441, 1897.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H70 Cl3 O S4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H86 N4 S2","Annotations":"[ C50 H86 N4 S2, overall=39.79, db=0.00, mfg=79.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H86 N4 S2","Ionization mode":"-","Mass":"806.6293","Retention Time":"13.427401","Score":"39.79","KEGG ID":"","MS1 Composite Spectrum":"(805.6223, 3995.08)(806.6247, 3116.91)(807.6245, 1417.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H86 N4 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H14 O3","Annotations":"[ C6 H14 O3, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H14 O3","Ionization mode":"+","Mass":"134.0944","Retention 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Spectrum":"(384.7641, 18566.96)(746.537, 3479.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H Cl3 S5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H16 Cl N9 O","Annotations":"[ C8 H16 Cl N9 O, overall=23.77, db=0.00, mfg=47.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H16 Cl N9 O","Ionization mode":"+","Mass":"289.117","Retention Time":"1.0106","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(290.1253, 5400.49)(291.1228, 2740.06)(307.1503, 8722.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 Cl N9 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H19 N4 O4 S","Annotations":"[ C8 H19 N4 O4 S, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H19 N4 O4 S","Ionization mode":"+","Mass":"267.1122","Retention Time":"1.3954","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(268.1199, 5893.94)(285.146, 10035.7)(286.1419, 4234.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N4 O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 N O8 S","Annotations":"[ C8 H2 N O8 S, overall=35.06, db=0.00, mfg=70.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 N O8 S","Ionization mode":"+","Mass":"271.9494","Retention Time":"0.879","Score":"35.06","KEGG ID":"","MS1 Composite Spectrum":"(294.9388, 55302.59)(295.943, 2632.23)(566.8864, 9845.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 N O8 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 Cl2 N2 O S","Annotations":"[ C8 H4 Cl2 N2 O S, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 Cl2 N2 O S","Ionization mode":"+","Mass":"245.941","Retention Time":"0.8738001","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(228.9335, 7727.65)(514.8741, 5002.15)(246.9495, 9760.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 Cl2 N2 O 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Time":"0.8844","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(358.8808, 20165.17)(694.7663, 5866.67)(672.7803, 5975.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 Cl3 N4 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Calanolide A -7.5126","Annotations":"Calanolide A [ C22 H26 O5, overall=73.79, db=73.79, CAS ID=142632-32-4, KEGG ID=C09147, METLIN ID=67465 ]","CAS Number":"142632-32-4","ChEBI ID":"","Compound Name":"Calanolide A -7.5126","Ionization mode":"-","Mass":"370.1801","Retention Time":"7.5126","Score":"73.79","KEGG ID":"C09147","MS1 Composite Spectrum":"(369.1728, 8260.31)(370.1754, 1946.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"carisoprodol +3.1360002","Annotations":"carisoprodol [ C12 H24 N2 O4, overall=82.53, db=82.53, CAS ID=78-44-4, KEGG ID=C07927, METLIN ID=3947 ]","CAS Number":"78-44-4","ChEBI ID":"","Compound Name":"carisoprodol +3.1360002","Ionization mode":"+","Mass":"260.174","Retention Time":"3.1360002","Score":"82.53","KEGG ID":"C07927","MS1 Composite Spectrum":"(283.1637, 3710.54)(261.1813, 15569.59)(262.185, 2677.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cartilagineal","Annotations":"Cartilagineal [ C10 H11 Cl3 O, overall=57.90, db=57.90, CAS ID=53915-35-8, KEGG ID=C17102, METLIN ID=71561 ]","CAS Number":"53915-35-8","ChEBI ID":"","Compound Name":"Cartilagineal","Ionization mode":"-","Mass":"297.9931","Retention Time":"3.1931999","Score":"57.9","KEGG ID":"C17102","MS1 Composite Spectrum":"(296.9858, 7243.16)(297.9881, 1063.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 Cl3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10464","Annotations":"CAY10464 [ C15 H12 Cl2 O, overall=48.93, db=48.93, CAS ID=688348-37-0, METLIN ID=44936 ]","CAS Number":"688348-37-0","ChEBI ID":"","Compound Name":"CAY10464","Ionization mode":"+","Mass":"278.0244","Retention Time":"0.83640003","Score":"48.93","KEGG ID":"","MS1 Composite Spectrum":"(279.0317, 14688.1)(280.0327, 4790.27)(281.03, 5794.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 Cl2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594 -6.8641996","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=76.72, db=76.72, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594 -6.8641996","Ionization mode":"-","Mass":"488.2427","Retention Time":"6.8641996","Score":"76.72","KEGG ID":"","MS1 Composite Spectrum":"(487.2354, 8198.29)(488.2395, 2153.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10625","Annotations":"CAY10625 [ C25 H26 N4 O4, overall=76.98, db=76.98, CAS ID=137346-42-0, METLIN ID=45600 ]","CAS Number":"137346-42-0","ChEBI ID":"","Compound Name":"CAY10625","Ionization mode":"-","Mass":"446.1959","Retention Time":"6.783","Score":"76.98","KEGG ID":"","MS1 Composite Spectrum":"(445.1887, 5790.02)(446.1918, 1276.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H26 N4 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cer(d18:1/24:0)","Annotations":"Cer(d18:1/24:0) [ C42 H83 N O3, overall=46.25, db=46.25, Lipid ID=LMSP02010012, METLIN ID=83712, HMP ID=HMDB04956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(d18:1/24:0)","Ionization mode":"-","Mass":"649.6417","Retention Time":"0.8844","Score":"46.25","KEGG ID":"","MS1 Composite Spectrum":"(648.6342, 5652.5)(649.6337, 1434.45)(650.6315, 4449.92)(651.6317, 862.25)(652.6261, 2121.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H83 N O3","Frequency":"5","HMP ID":"HMDB04956","LMP ID":"LMSP02010012"},{"Metabolite":"CGP 28014","Annotations":"CGP 28014 [ C12 H19 N3 O, overall=41.84, db=41.84, CAS ID=111757-17-6, KEGG ID=C15477, METLIN ID=70935 ]","CAS Number":"111757-17-6","ChEBI ID":"","Compound Name":"CGP 28014","Ionization mode":"-","Mass":"221.1541","Retention Time":"13.7204","Score":"41.84","KEGG ID":"C15477","MS1 Composite Spectrum":"(441.3015, 2408.95)(442.3059, 894.46)(220.1467, 3558.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Chalconaringenin 2'-O-glucoside 4'-O-gentobioside","Annotations":"Chalconaringenin 2'-O-glucoside 4'-O-gentobioside [ C33 H42 O20, overall=50.14, db=50.14, Lipid ID=LMPK12120255, METLIN ID=52059 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chalconaringenin 2'-O-glucoside 4'-O-gentobioside","Ionization mode":"-","Mass":"758.2213","Retention Time":"6.9591994","Score":"50.14","KEGG ID":"","MS1 Composite Spectrum":"(757.2159, 2646.03)(758.2172, 1411.63)(759.2197, 900.35)(739.2089, 765.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 O20","Frequency":"5","HMP ID":"","LMP ID":"LMPK12120255"},{"Metabolite":"Chavicol","Annotations":"Chavicol [ C9 H10 O, overall=82.41, db=82.41, CAS ID=501-92-8, KEGG ID=C16930, METLIN ID=71442 ]","CAS Number":"501-92-8","ChEBI ID":"","Compound Name":"Chavicol","Ionization mode":"+","Mass":"117.0467","Retention Time":"10.1284","Score":"82.41","KEGG ID":"C16930","MS1 Composite Spectrum":"(135.0807, 9447.58)(136.0843, 1315.04)(252.1242, 1800.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -7.6351995","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=93.62, db=93.62, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -7.6351995","Ionization mode":"-","Mass":"472.2479","Retention Time":"7.6351995","Score":"93.62","KEGG ID":"","MS1 Composite Spectrum":"(471.2406, 147525.31)(472.2438, 39733.81)(473.2428, 10818.0)(474.244, 2194.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"5","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -8.2518","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=96.51, db=96.51, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -8.2518","Ionization mode":"-","Mass":"472.2478","Retention Time":"8.2518","Score":"96.51","KEGG ID":"","MS1 Composite Spectrum":"(943.4909, 10032.13)(944.4936, 5336.91)(945.4912, 2595.74)(946.4975, 763.42)(471.2412, 340440.78)(472.2441, 90737.91)(473.2429, 25459.69)(474.2434, 5245.79)(475.2491, 1079.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"5","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Chlorhexidine -3.395","Annotations":"Chlorhexidine [ C22 H30 Cl2 N10, overall=59.59, db=59.59, CAS ID=55-56-1, KEGG ID=C06902, METLIN ID=1720 ]","CAS Number":"55-56-1","ChEBI ID":"","Compound Name":"Chlorhexidine -3.395","Ionization mode":"-","Mass":"504.204","Retention Time":"3.395","Score":"59.59","KEGG ID":"C06902","MS1 Composite Spectrum":"(503.197, 20313.28)(504.2005, 4680.04)(505.2025, 1270.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 Cl2 N10","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Chlormadinone acetate","Annotations":"Chlormadinone acetate [ C23 H29 Cl O4, overall=78.61, db=78.61, CAS ID=302-22-7, KEGG ID=C12729, METLIN ID=69476 ]","CAS Number":"302-22-7","ChEBI ID":"","Compound Name":"Chlormadinone acetate","Ionization mode":"-","Mass":"450.1794","Retention Time":"10.2657995","Score":"78.61","KEGG ID":"C12729","MS1 Composite Spectrum":"(449.172, 4219.68)(450.1748, 1202.82)(451.1699, 1602.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 Cl O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cholic acid glucuronide","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=48.16, db=48.16, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide","Ionization mode":"+","Mass":"606.3044","Retention Time":"7.4087996","Score":"48.16","KEGG ID":"","MS1 Composite Spectrum":"(607.3117, 5885.77)(608.3151, 3578.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"5","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Cholic acid glucuronide +7.9916","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=49.46, db=49.46, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +7.9916","Ionization mode":"+","Mass":"606.3051","Retention Time":"7.9916","Score":"49.46","KEGG ID":"","MS1 Composite Spectrum":"(607.3124, 14812.16)(608.3165, 6171.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"5","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +3.3737998","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=28.73, db=28.73, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +3.3737998","Ionization mode":"+","Mass":"184.0743","Retention Time":"3.3737998","Score":"28.73","KEGG ID":"C11456","MS1 Composite Spectrum":"(185.0815, 12321.52)(186.0842, 1862.85)(187.0725, 5222.35)(202.1084, 2445.95)(369.1601, 1895.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Caryophyllene +10.214001","Annotations":"cis-Caryophyllene [ C14 H22, overall=85.03, db=85.03, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene +10.214001","Ionization mode":"+","Mass":"190.1727","Retention Time":"10.214001","Score":"85.03","KEGG ID":"","MS1 Composite Spectrum":"(191.1801, 33409.34)(192.1833, 5525.32)(208.2068, 2318.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Corynoline","Annotations":"Corynoline [ C21 H21 N O5, overall=80.06, db=80.06, CAS ID=18797-79-0, METLIN ID=73576 ]","CAS Number":"18797-79-0","ChEBI ID":"","Compound Name":"Corynoline","Ionization mode":"+","Mass":"384.1688","Retention Time":"4.6898","Score":"80.06","KEGG ID":"","MS1 Composite Spectrum":"(385.176, 9618.9)(386.1793, 3315.42)(387.1833, 1280.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cryptophorine","Annotations":"Cryptophorine [ C17 H27 N O, overall=81.70, db=81.70, CAS ID=56022-14-1, KEGG ID=C10139, METLIN ID=68146 ]","CAS Number":"56022-14-1","ChEBI ID":"","Compound Name":"Cryptophorine","Ionization mode":"+","Mass":"283.1902","Retention Time":"3.9773998","Score":"81.7","KEGG ID":"C10139","MS1 Composite Spectrum":"(284.1974, 28254.72)(285.2016, 5751.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cyanidin","Annotations":"Cyanidin [ C15 H11 O6, overall=65.17, db=65.17, Lipid ID=LMPK12010002, CAS ID=528-58-5, KEGG ID=C05905, METLIN ID=3413, HMP ID=HMDB02708 ]","CAS Number":"528-58-5","ChEBI ID":"","Compound Name":"Cyanidin","Ionization mode":"-","Mass":"288.0623","Retention Time":"1.071","Score":"65.17","KEGG ID":"C05905","MS1 Composite Spectrum":"(287.055, 8532.3)(288.0582, 1311.19)(289.0575, 2700.45)(347.0758, 914.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H11 O6","Frequency":"5","HMP ID":"HMDB02708","LMP ID":"LMPK12010002"},{"Metabolite":"Cys Pro","Annotations":"Cys Pro [ C8 H14 N2 O3 S, overall=66.98, db=66.98, METLIN ID=24023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Pro","Ionization mode":"+","Mass":"235.0965","Retention Time":"3.8315997","Score":"66.98","KEGG ID":"","MS1 Composite Spectrum":"(236.1038, 43691.36)(237.1113, 6766.9)(238.1078, 975.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O3 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"d-Dethiobiotin","Annotations":"d-Dethiobiotin [ C10 H18 N2 O3, overall=85.26, db=85.26, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ]","CAS Number":"533-48-2","ChEBI ID":"","Compound Name":"d-Dethiobiotin","Ionization mode":"+","Mass":"214.1324","Retention Time":"3.4495997","Score":"85.26","KEGG ID":"C01909","MS1 Composite Spectrum":"(215.1397, 72283.83)(216.1428, 8712.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"5","HMP ID":"HMDB03581","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin -9.0436","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=90.18, db=90.18, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin -9.0436","Ionization mode":"-","Mass":"592.3245","Retention Time":"9.0436","Score":"90.18","KEGG ID":"C05148","MS1 Composite Spectrum":"(591.3172, 30540.29)(592.3204, 13465.21)(593.3239, 2286.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Delcosine","Annotations":"Delcosine [ C24 H39 N O7, overall=60.66, db=60.66, CAS ID=545-56-2, KEGG ID=C08676, METLIN ID=67111 ]","CAS Number":"545-56-2","ChEBI ID":"","Compound Name":"Delcosine","Ionization mode":"-","Mass":"453.2691","Retention Time":"10.599199","Score":"60.66","KEGG ID":"C08676","MS1 Composite Spectrum":"(452.2619, 6928.57)(453.2654, 1856.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxygomisin A -5.8764","Annotations":"Deoxygomisin A [ C23 H28 O6, overall=83.86, db=83.86, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ]","CAS Number":"82467-52-5","ChEBI ID":"","Compound Name":"Deoxygomisin A -5.8764","Ionization mode":"-","Mass":"400.1904","Retention Time":"5.8764","Score":"83.86","KEGG ID":"C10555","MS1 Composite Spectrum":"(399.1831, 13368.4)(400.1859, 3191.62)(401.1865, 1273.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxysappanone B Trimethyl Ether","Annotations":"Deoxysappanone B Trimethyl Ether [ C19 H20 O5, overall=81.35, db=81.35, CAS ID=, METLIN ID=43618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxysappanone B Trimethyl Ether","Ionization mode":"+","Mass":"345.1581","Retention Time":"4.1036005","Score":"81.35","KEGG ID":"","MS1 Composite Spectrum":"(346.1653, 21266.79)(347.1682, 5955.05)(348.1666, 2065.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"desmethylnortriptyline glucuronide -11.5342","Annotations":"desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=77.70, db=77.70, CAS ID=, METLIN ID=1613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"desmethylnortriptyline glucuronide -11.5342","Ionization mode":"-","Mass":"425.1835","Retention Time":"11.5342","Score":"77.7","KEGG ID":"","MS1 Composite Spectrum":"(424.176, 3585.64)(425.1776, 895.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dexnorfenfluramine","Annotations":"Dexnorfenfluramine [ C10 H12 F3 N, overall=80.75, db=80.75, CAS ID=19036-73-8, METLIN ID=1957 ]","CAS Number":"19036-73-8","ChEBI ID":"","Compound Name":"Dexnorfenfluramine","Ionization mode":"+","Mass":"203.0916","Retention Time":"0.97299993","Score":"80.75","KEGG ID":"","MS1 Composite Spectrum":"(186.0896, 1803.1)(204.0989, 43465.89)(205.1003, 4928.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 F3 N","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dextromethorphan","Annotations":"Dextromethorphan [ C18 H25 N O, overall=80.07, db=80.07, CAS ID=6700-34-1, KEGG ID=D00848, METLIN ID=1966, HMP ID=HMDB01920 ]","CAS Number":"6700-34-1","ChEBI ID":"","Compound Name":"Dextromethorphan","Ionization mode":"+","Mass":"293.1747","Retention Time":"1.3539999","Score":"80.07","KEGG ID":"D00848","MS1 Composite Spectrum":"(294.182, 13312.58)(295.1843, 2961.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N O","Frequency":"5","HMP ID":"HMDB01920","LMP ID":""},{"Metabolite":"D-Fructuronic acid +0.9292","Annotations":"D-Fructuronic acid [ C6 H10 O7, overall=44.68, db=44.68, CAS ID=13425-76-8, KEGG ID=C00905, METLIN ID=3330 ]","CAS Number":"13425-76-8","ChEBI ID":"","Compound Name":"D-Fructuronic acid +0.9292","Ionization mode":"+","Mass":"194.0428","Retention Time":"0.9292","Score":"44.68","KEGG ID":"C00905","MS1 Composite Spectrum":"(217.0321, 3451.98)(212.0757, 4267.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) +13.118199","Annotations":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C43 H72 O5, overall=81.51, db=81.51, METLIN ID=58789, HMP ID=HMDB07207 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) +13.118199","Ionization mode":"+","Mass":"668.5405","Retention Time":"13.118199","Score":"81.51","KEGG ID":"","MS1 Composite Spectrum":"(691.5297, 19091.83)(692.5317, 8248.36)(693.5308, 3409.37)(686.5741, 8529.84)(687.5765, 3925.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H72 O5","Frequency":"5","HMP ID":"HMDB07207","LMP ID":""},{"Metabolite":"DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)","Annotations":"DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0) [ C43 H70 O5, overall=43.02, db=43.02, METLIN ID=58965, HMP ID=HMDB07460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)","Ionization mode":"+","Mass":"683.5538","Retention Time":"14.728201","Score":"43.02","KEGG ID":"","MS1 Composite Spectrum":"(684.5611, 2591.77)(685.5622, 1416.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H70 O5","Frequency":"5","HMP ID":"HMDB07460","LMP ID":""},{"Metabolite":"diacylglycerol kinase inhibitor i","Annotations":"diacylglycerol kinase inhibitor i [ C27 H26 F N3 O S, overall=94.62, db=94.62, CAS ID=93076-89-2, METLIN ID=4174 ]","CAS Number":"93076-89-2","ChEBI ID":"","Compound Name":"diacylglycerol kinase inhibitor i","Ionization mode":"-","Mass":"505.1835","Retention Time":"4.6784005","Score":"94.62","KEGG ID":"","MS1 Composite Spectrum":"(504.1763, 21414.74)(505.1792, 6782.78)(506.1813, 1438.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H26 F N3 O S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate +5.283","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=67.77, db=67.77, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate +5.283","Ionization mode":"+","Mass":"230.1523","Retention Time":"5.283","Score":"67.77","KEGG ID":"C19143","MS1 Composite Spectrum":"(213.1491, 6726.45)(214.1516, 1517.15)(253.1417, 9130.51)(254.1452, 2151.0)(231.1597, 4235.33)(232.1571, 1358.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dichloromethane","Annotations":"Dichloromethane [ C H2 Cl2, overall=42.52, db=42.52, CAS ID=75-09-2, KEGG ID=C02271, METLIN ID=65743 ]","CAS Number":"75-09-2","ChEBI ID":"","Compound Name":"Dichloromethane","Ionization mode":"+","Mass":"101.963","Retention Time":"0.8356","Score":"42.52","KEGG ID":"C02271","MS1 Composite Spectrum":"(84.9598, 40491.79)(102.9695, 4678.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H2 Cl2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate","Annotations":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=83.21, db=83.21, KEGG ID=C04587, METLIN ID=66217 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate","Ionization mode":"+","Mass":"221.127","Retention Time":"1.2823999","Score":"83.21","KEGG ID":"C04587","MS1 Composite Spectrum":"(204.1236, 4997.67)(222.1342, 55309.16)(223.1359, 5602.99)(224.1302, 2965.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +10.250601","Annotations":"Diethylene glycol [ C4 H10 O3, overall=47.58, db=47.58, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +10.250601","Ionization mode":"+","Mass":"106.0629","Retention Time":"10.250601","Score":"47.58","KEGG ID":"C14689","MS1 Composite Spectrum":"(89.0598, 2242.11)(107.0702, 24714.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroartemisinin +5.1182","Annotations":"Dihydroartemisinin [ C15 H24 O5, overall=85.20, db=85.20, CAS ID=71939-50-9, METLIN ID=1119 ]","CAS Number":"71939-50-9","ChEBI ID":"","Compound Name":"Dihydroartemisinin +5.1182","Ionization mode":"+","Mass":"301.1888","Retention Time":"5.1182","Score":"85.2","KEGG ID":"","MS1 Composite Spectrum":"(302.1961, 14328.77)(303.2002, 2368.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M1 -5.4038","Annotations":"Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=79.43, db=79.43, CAS ID=, METLIN ID=1555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M1 -5.4038","Ionization mode":"-","Mass":"324.1671","Retention Time":"5.4038","Score":"79.43","KEGG ID":"","MS1 Composite Spectrum":"(323.16, 6976.66)(324.1631, 1429.99)(305.1504, 942.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M1 -5.8457994","Annotations":"Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=90.42, db=90.42, CAS ID=, METLIN ID=1555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M1 -5.8457994","Ionization mode":"-","Mass":"324.1675","Retention Time":"5.8457994","Score":"90.42","KEGG ID":"","MS1 Composite Spectrum":"(323.1602, 11600.47)(324.1627, 1934.59)(325.1707, 592.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +4.1610003","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=98.56, db=98.56, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +4.1610003","Ionization mode":"+","Mass":"324.1688","Retention Time":"4.1610003","Score":"98.56","KEGG ID":"","MS1 Composite Spectrum":"(325.176, 92764.41)(326.1796, 17985.05)(327.1845, 2929.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +4.2454004","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=95.36, db=95.36, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +4.2454004","Ionization mode":"+","Mass":"324.1688","Retention Time":"4.2454004","Score":"95.36","KEGG ID":"","MS1 Composite Spectrum":"(347.1601, 1359.78)(325.177, 477799.84)(326.1796, 95026.39)(327.1827, 14322.6)(328.1816, 2884.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +4.6664","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=98.08, db=98.08, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +4.6664","Ionization mode":"+","Mass":"324.1689","Retention Time":"4.6664","Score":"98.08","KEGG ID":"","MS1 Composite Spectrum":"(325.1762, 155210.58)(326.1795, 28568.96)(327.1853, 5190.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +3.58","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=96.87, db=96.87, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +3.58","Ionization mode":"+","Mass":"268.1431","Retention Time":"3.58","Score":"96.87","KEGG ID":"","MS1 Composite Spectrum":"(291.1328, 1569.67)(269.1505, 271989.7)(270.1534, 41041.87)(271.153, 6911.27)(272.155, 1157.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrozeatin riboside +1.4022","Annotations":"Dihydrozeatin riboside [ C15 H23 N5 O5, overall=80.65, db=80.65, CAS ID=, KEGG ID=C16447, METLIN ID=64078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrozeatin riboside +1.4022","Ionization mode":"+","Mass":"353.1701","Retention Time":"1.4022","Score":"80.65","KEGG ID":"C16447","MS1 Composite Spectrum":"(336.1652, 15269.1)(337.1665, 3394.79)(338.1606, 1783.11)(354.1774, 15841.67)(355.1796, 3610.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N5 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=68.68, db=68.68, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin","Ionization mode":"+","Mass":"588.2958","Retention Time":"6.9138002","Score":"68.68","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.303, 41702.42)(590.3059, 18431.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"DL-3-amino-isobutanoic acid","Annotations":"DL-3-amino-isobutanoic acid [ C4 H9 N O2, overall=87.88, db=87.88, Lipid ID=LMFA01100054, CAS ID=144-90-1, KEGG ID=C05145, METLIN ID=480 ]","CAS Number":"144-90-1","ChEBI ID":"","Compound Name":"DL-3-amino-isobutanoic acid","Ionization mode":"+","Mass":"103.0633","Retention Time":"0.96900004","Score":"87.88","KEGG ID":"C05145","MS1 Composite Spectrum":"(229.117, 2681.48)(104.0705, 36561.47)(105.0735, 1864.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O2","Frequency":"5","HMP ID":"","LMP ID":"LMFA01100054"},{"Metabolite":"DMXB-A","Annotations":"DMXB-A [ C19 H20 N2 O2, overall=66.32, db=66.32, KEGG ID=C19905, METLIN ID=73425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DMXB-A","Ionization mode":"+","Mass":"308.1507","Retention Time":"4.3389997","Score":"66.32","KEGG ID":"C19905","MS1 Composite Spectrum":"(331.1383, 1943.79)(309.1579, 843322.2)(310.1612, 71281.49)(311.1643, 1982.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Docosahexaenoyl Serotonin","Annotations":"Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=55.35, db=55.35, CAS ID=283601-58-1, METLIN ID=62951 ]","CAS Number":"283601-58-1","ChEBI ID":"","Compound Name":"Docosahexaenoyl Serotonin","Ionization mode":"+","Mass":"491.2779","Retention Time":"6.2559996","Score":"55.35","KEGG ID":"","MS1 Composite Spectrum":"(509.3118, 91918.52)(510.315, 17073.54)(1000.587, 4674.02)(1001.5895, 2449.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol -9.878401","Annotations":"Doisynoestrol [ C19 H22 O3, overall=71.86, db=71.86, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol -9.878401","Ionization mode":"-","Mass":"298.1596","Retention Time":"9.878401","Score":"71.86","KEGG ID":"C15453","MS1 Composite Spectrum":"(297.1524, 12824.58)(298.1555, 2474.73)(299.1524, 818.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"D-Phenyllactic acid -5.2626","Annotations":"D-Phenyllactic acid [ C9 H10 O3, overall=87.17, db=87.17, METLIN ID=5547, HMP ID=HMDB00563 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phenyllactic acid -5.2626","Ionization mode":"-","Mass":"166.0628","Retention Time":"5.2626","Score":"87.17","KEGG ID":"","MS1 Composite Spectrum":"(377.1232, 1578.37)(165.0556, 26675.99)(166.0592, 2884.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O3","Frequency":"5","HMP ID":"HMDB00563","LMP ID":""},{"Metabolite":"Dracorubin","Annotations":"Dracorubin [ C32 H24 O5, overall=69.20, db=69.20, CAS ID=6219-63-2, KEGG ID=C09726, METLIN ID=67910 ]","CAS Number":"6219-63-2","ChEBI ID":"","Compound Name":"Dracorubin","Ionization mode":"+","Mass":"505.1849","Retention Time":"4.6912","Score":"69.2","KEGG ID":"C09726","MS1 Composite Spectrum":"(506.1921, 31986.66)(507.1956, 9417.54)(508.1961, 1944.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H24 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dubinidine","Annotations":"Dubinidine [ C15 H17 N O4, overall=78.61, db=78.61, CAS ID=22964-77-8, KEGG ID=C10662, METLIN ID=68474 ]","CAS Number":"22964-77-8","ChEBI ID":"","Compound Name":"Dubinidine","Ionization mode":"+","Mass":"275.1125","Retention Time":"1.0226","Score":"78.61","KEGG ID":"C10662","MS1 Composite Spectrum":"(258.1101, 4719.46)(298.1016, 4277.06)(276.1196, 59970.86)(277.1333, 10592.76)(278.1273, 1604.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"D-Xylulose +1.0436001","Annotations":"D-Xylulose [ C5 H10 O5, overall=85.63, db=85.63, CAS ID=551-84-8, KEGG ID=C00310, METLIN ID=63099 ]","CAS Number":"551-84-8","ChEBI ID":"","Compound Name":"D-Xylulose +1.0436001","Ionization mode":"+","Mass":"172.0352","Retention Time":"1.0436001","Score":"85.63","KEGG ID":"C00310","MS1 Composite Spectrum":"(173.0425, 111587.1)(174.046, 7734.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Epigallocatechin -4.5306","Annotations":"Epigallocatechin [ C15 H14 O7, overall=72.43, db=72.43, CAS ID=970-74-1, METLIN ID=44010 ]","CAS Number":"970-74-1","ChEBI ID":"","Compound Name":"Epigallocatechin -4.5306","Ionization mode":"-","Mass":"306.0769","Retention Time":"4.5306","Score":"72.43","KEGG ID":"","MS1 Composite Spectrum":"(305.0696, 282713.7)(306.0726, 40804.41)(307.0694, 15881.75)(308.0728, 1821.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"epi-Tulipinolide diepoxide +0.937","Annotations":"epi-Tulipinolide diepoxide [ C17 H22 O6, overall=69.55, db=69.55, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ]","CAS Number":"39815-40-2","ChEBI ID":"","Compound Name":"epi-Tulipinolide diepoxide +0.937","Ionization mode":"+","Mass":"322.1376","Retention Time":"0.937","Score":"69.55","KEGG ID":"C09568","MS1 Composite Spectrum":"(323.1458, 380316.12)(324.1484, 54837.63)(325.1497, 10981.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate","Annotations":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=82.40, db=82.40, KEGG ID=C15382, METLIN ID=70852 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate","Ionization mode":"+","Mass":"436.1863","Retention Time":"10.2504","Score":"82.4","KEGG ID":"C15382","MS1 Composite Spectrum":"(437.1934, 25892.01)(438.1969, 6570.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.632","Annotations":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=74.60, db=74.60, KEGG ID=C15382, METLIN ID=70852 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.632","Ionization mode":"+","Mass":"436.1867","Retention Time":"10.632","Score":"74.6","KEGG ID":"C15382","MS1 Composite Spectrum":"(437.194, 8513.66)(438.1969, 2794.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Ethadione","Annotations":"Ethadione [ C7 H11 N O3, overall=55.08, db=55.08, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ]","CAS Number":"520-77-4","ChEBI ID":"","Compound Name":"Ethadione","Ionization mode":"+","Mass":"157.0747","Retention Time":"3.6528","Score":"55.08","KEGG ID":"C17724","MS1 Composite Spectrum":"(140.0709, 2128.28)(180.0645, 1594.91)(158.0818, 7273.07)(159.0806, 1524.58)(332.182, 6000.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Ethadione +1.1924","Annotations":"Ethadione [ C7 H11 N O3, overall=51.91, db=51.91, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ]","CAS Number":"520-77-4","ChEBI ID":"","Compound Name":"Ethadione +1.1924","Ionization mode":"+","Mass":"157.0753","Retention Time":"1.1924","Score":"51.91","KEGG ID":"C17724","MS1 Composite Spectrum":"(158.0831, 4795.36)(175.1091, 23472.67)(176.105, 5917.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Eugenyl Benzoate","Annotations":"Eugenyl Benzoate [ C17 H16 O3, overall=67.26, db=67.26, CAS ID=531-26-0, METLIN ID=44605 ]","CAS Number":"531-26-0","ChEBI ID":"","Compound Name":"Eugenyl Benzoate","Ionization mode":"+","Mass":"268.1067","Retention Time":"3.604","Score":"67.26","KEGG ID":"","MS1 Composite Spectrum":"(291.0963, 6678.24)(269.114, 19349.91)(270.1274, 4079.34)(286.1425, 3617.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Evadol","Annotations":"Evadol [ C16 H19 N O3, overall=85.14, db=85.14, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ]","CAS Number":"5934-19-0","ChEBI ID":"","Compound Name":"Evadol","Ionization mode":"+","Mass":"273.1372","Retention Time":"7.4936","Score":"85.14","KEGG ID":"C15360","MS1 Composite Spectrum":"(296.1265, 7606.87)(297.1309, 2394.57)(274.1441, 61474.52)(275.1477, 11823.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Famciclovir +1.3957999","Annotations":"Famciclovir [ C14 H19 N5 O4, overall=82.22, db=82.22, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ]","CAS Number":"104227-87-4","ChEBI ID":"","Compound Name":"Famciclovir +1.3957999","Ionization mode":"+","Mass":"321.1429","Retention Time":"1.3957999","Score":"82.22","KEGG ID":"C06993","MS1 Composite Spectrum":"(322.1504, 34689.28)(323.1537, 6456.28)(324.1614, 2948.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N5 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Fampridine","Annotations":"Fampridine [ C5 H6 N2, overall=99.23, db=99.23, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ]","CAS Number":"504-24-5","ChEBI ID":"","Compound Name":"Fampridine","Ionization mode":"+","Mass":"94.0531","Retention Time":"0.85319996","Score":"99.23","KEGG ID":"C13728","MS1 Composite Spectrum":"(95.0605, 61905.38)(96.0637, 3962.23)(112.0871, 642659.7)(113.09, 44662.95)(114.0915, 565.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Farnesyl Thiosalicylic Acid Amide","Annotations":"Farnesyl Thiosalicylic Acid Amide [ C22 H31 N O S, overall=70.42, db=70.42, CAS ID=1092521-74-8, METLIN ID=44840 ]","CAS Number":"1092521-74-8","ChEBI ID":"","Compound Name":"Farnesyl Thiosalicylic Acid Amide","Ionization mode":"+","Mass":"379.1932","Retention Time":"6.0439997","Score":"70.42","KEGG ID":"","MS1 Composite Spectrum":"(380.2012, 7881.79)(381.2039, 2233.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N O S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Felbamate monocarboxylate","Annotations":"Felbamate monocarboxylate [ C10 H11 N O4, overall=79.58, db=79.58, CAS ID=139262-66-1, KEGG ID=C16591, METLIN ID=2658 ]","CAS Number":"139262-66-1","ChEBI ID":"","Compound Name":"Felbamate monocarboxylate","Ionization mode":"-","Mass":"255.0738","Retention Time":"3.8818002","Score":"79.58","KEGG ID":"C16591","MS1 Composite Spectrum":"(254.0666, 7675.33)(255.0706, 1316.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Fenoxycarb -5.6638002","Annotations":"Fenoxycarb [ C17 H19 N O4, overall=83.89, db=83.89, CAS ID=72490-01-8, KEGG ID=C11078, METLIN ID=68821 ]","CAS Number":"72490-01-8","ChEBI ID":"","Compound Name":"Fenoxycarb -5.6638002","Ionization mode":"-","Mass":"301.1307","Retention Time":"5.6638002","Score":"83.89","KEGG ID":"C11078","MS1 Composite Spectrum":"(300.1234, 9457.02)(301.1274, 1767.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Fibrin","Annotations":"Fibrin [ C5 H11 N3 O2, overall=95.06, db=95.06, CAS ID=9001-31-4, KEGG ID=C00290, METLIN ID=65513 ]","CAS Number":"9001-31-4","ChEBI ID":"","Compound Name":"Fibrin","Ionization mode":"+","Mass":"145.0855","Retention Time":"1.3906","Score":"95.06","KEGG ID":"C00290","MS1 Composite Spectrum":"(146.0928, 71791.64)(147.0959, 4897.14)(148.0973, 2496.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N3 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Filicin","Annotations":"Filicin [ C36 H44 O12, overall=62.69, db=62.69, CAS ID=4482-83-1, KEGG ID=C10693, METLIN ID=68501 ]","CAS Number":"4482-83-1","ChEBI ID":"","Compound Name":"Filicin","Ionization mode":"+","Mass":"668.2869","Retention Time":"6.9731994","Score":"62.69","KEGG ID":"C10693","MS1 Composite Spectrum":"(669.2942, 5363.32)(670.2958, 2687.15)(671.2854, 1767.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H44 O12","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Fluopicolide","Annotations":"Fluopicolide [ C14 H8 Cl3 F3 N2 O, overall=41.70, db=41.70, CAS ID=239110-15-7, KEGG ID=C18464, METLIN ID=72270 ]","CAS Number":"239110-15-7","ChEBI ID":"","Compound Name":"Fluopicolide","Ionization mode":"-","Mass":"427.9737","Retention Time":"8.3132","Score":"41.7","KEGG ID":"C18464","MS1 Composite Spectrum":"(426.9664, 11082.15)(427.97, 1103.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 Cl3 F3 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +1.3984","Annotations":"Gabaculine [ C7 H9 N O2, overall=37.80, db=37.80, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +1.3984","Ionization mode":"+","Mass":"139.064","Retention Time":"1.3984","Score":"37.8","KEGG ID":"C12110","MS1 Composite Spectrum":"(157.0976, 7776.35)(158.0928, 2676.21)(296.1632, 4440.69)(279.1428, 1692.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"GalNAc?1-4GlcNAc?-Sp","Annotations":"GalNAc?1-4GlcNAc?-Sp [ C18 H31 N5 O11, overall=77.37, db=77.37, CAS ID=, METLIN ID=3608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GalNAc?1-4GlcNAc?-Sp","Ionization mode":"+","Mass":"493.2026","Retention Time":"3.3129997","Score":"77.37","KEGG ID":"","MS1 Composite Spectrum":"(494.2099, 14520.25)(495.2139, 3658.79)(496.2092, 1989.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 N5 O11","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gentian violet","Annotations":"Gentian violet [ C25 H30 N3, overall=68.43, db=68.43, CAS ID=548-62-9, METLIN ID=4055 ]","CAS Number":"548-62-9","ChEBI ID":"","Compound Name":"Gentian violet","Ionization mode":"+","Mass":"354.2079","Retention Time":"5.5598","Score":"68.43","KEGG ID":"","MS1 Composite Spectrum":"(355.2151, 15565.26)(356.2186, 2173.1)(372.2423, 403382.56)(373.2445, 42773.31)(374.2479, 1462.63)(726.4488, 5905.89)(727.4529, 2110.69)(709.4229, 1443.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 N3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A29","Annotations":"Gibberellin A29 [ C19 H24 O6, overall=80.93, db=80.93, KEGG ID=C06096, METLIN ID=41221 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A29","Ionization mode":"+","Mass":"370.1384","Retention Time":"3.4552002","Score":"80.93","KEGG ID":"C06096","MS1 Composite Spectrum":"(371.1455, 19951.66)(372.1499, 4378.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Pro +4.5526","Annotations":"Gln Pro Pro [ C15 H24 N4 O5, overall=76.96, db=76.96, METLIN ID=20374 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Pro +4.5526","Ionization mode":"+","Mass":"340.173","Retention Time":"4.5526","Score":"76.96","KEGG ID":"","MS1 Composite Spectrum":"(363.1664, 1314.4)(341.1785, 2041.2)(358.2067, 15809.09)(359.2098, 2821.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N4 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Pro Pro","Annotations":"Glu Pro Pro [ C15 H23 N3 O6, overall=79.13, db=79.13, METLIN ID=17828 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Pro Pro","Ionization mode":"+","Mass":"341.1591","Retention Time":"3.1571999","Score":"79.13","KEGG ID":"","MS1 Composite Spectrum":"(364.1496, 3778.6)(365.1528, 1608.22)(342.1661, 21744.01)(343.1713, 4265.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Glucuronolactone","Annotations":"Glucuronolactone [ C6 H8 O6, overall=46.35, db=46.35, CAS ID=32449-92-6, KEGG ID=C02670, METLIN ID=44759 ]","CAS Number":"32449-92-6","ChEBI ID":"","Compound Name":"Glucuronolactone","Ionization mode":"+","Mass":"176.0331","Retention Time":"1.7004","Score":"46.35","KEGG ID":"C02670","MS1 Composite Spectrum":"(159.0287, 2229.78)(199.0218, 5401.97)(177.0403, 2895.3)(194.0676, 5261.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gly His Val","Annotations":"Gly His Val [ C13 H21 N5 O4, overall=77.65, db=77.65, METLIN ID=23090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly His Val","Ionization mode":"+","Mass":"333.1428","Retention Time":"1.3255999","Score":"77.65","KEGG ID":"","MS1 Composite Spectrum":"(334.1501, 37667.05)(335.1534, 6463.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N5 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Phe +3.112","Annotations":"Gly Phe [ C11 H14 N2 O3, overall=64.90, db=64.90, METLIN ID=23966 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Phe +3.112","Ionization mode":"+","Mass":"239.1251","Retention Time":"3.112","Score":"64.9","KEGG ID":"","MS1 Composite Spectrum":"(240.135, 13062.63)(241.1359, 3037.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine +1.1238","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=97.36, db=97.36, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine +1.1238","Ionization mode":"+","Mass":"188.1167","Retention Time":"1.1238","Score":"97.36","KEGG ID":"C02155","MS1 Composite Spectrum":"(211.1057, 12133.51)(189.124, 157539.34)(190.1263, 16455.98)(191.127, 2277.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"5","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Graphinone +6.9438004","Annotations":"Graphinone [ C16 H24 O5, overall=76.86, db=76.86, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone +6.9438004","Ionization mode":"+","Mass":"296.1631","Retention Time":"6.9438004","Score":"76.86","KEGG ID":"C09674","MS1 Composite Spectrum":"(615.3151, 104920.4)(616.3187, 38229.65)(617.3209, 21810.5)(297.1707, 28467.72)(298.1757, 4091.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Graphinone +9.1108","Annotations":"Graphinone [ C16 H24 O5, overall=66.20, db=66.20, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone +9.1108","Ionization mode":"+","Mass":"296.163","Retention Time":"9.1108","Score":"66.2","KEGG ID":"C09674","MS1 Composite Spectrum":"(615.315, 31953.2)(616.3178, 12421.18)(617.3303, 32212.64)(618.3332, 11830.95)(297.1708, 36046.7)(298.1754, 3407.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"guanfacine","Annotations":"guanfacine [ C9 H9 Cl2 N3 O, overall=46.52, db=46.52, CAS ID=29520-14-7, KEGG ID=C07037, METLIN ID=4060 ]","CAS Number":"29520-14-7","ChEBI ID":"","Compound Name":"guanfacine","Ionization mode":"+","Mass":"266.9916","Retention Time":"0.8366","Score":"46.52","KEGG ID":"C07037","MS1 Composite Spectrum":"(267.9989, 17916.65)(269.0018, 4488.66)(269.9946, 4009.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 Cl2 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Guanosine","Annotations":"Guanosine [ C10 H13 N5 O5, overall=76.05, db=76.05, CAS ID=118-00-3, KEGG ID=C00387, METLIN ID=87, HMP ID=HMDB00133 ]","CAS Number":"118-00-3","ChEBI ID":"","Compound Name":"Guanosine","Ionization mode":"-","Mass":"283.0911","Retention Time":"2.9776","Score":"76.05","KEGG ID":"C00387","MS1 Composite Spectrum":"(282.0839, 10695.15)(283.0839, 1669.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O5","Frequency":"5","HMP ID":"HMDB00133","LMP ID":""},{"Metabolite":"HC Blue No. 2","Annotations":"HC Blue No. 2 [ C12 H19 N3 O5, overall=75.74, db=75.74, CAS ID=33229-34-4, KEGG ID=C19429, METLIN ID=73129 ]","CAS Number":"33229-34-4","ChEBI ID":"","Compound Name":"HC Blue No. 2","Ionization mode":"+","Mass":"285.133","Retention Time":"3.04","Score":"75.74","KEGG ID":"C19429","MS1 Composite Spectrum":"(308.1225, 6462.14)(309.1291, 1385.51)(286.1401, 18283.73)(287.1418, 3774.49)(303.1627, 1611.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Hecogenin Acetate","Annotations":"Hecogenin Acetate [ C29 H44 O5, overall=78.87, db=78.87, CAS ID=915-35-5, METLIN ID=43700 ]","CAS Number":"915-35-5","ChEBI ID":"","Compound Name":"Hecogenin Acetate","Ionization mode":"+","Mass":"489.345","Retention Time":"8.0542","Score":"78.87","KEGG ID":"","MS1 Composite Spectrum":"(490.3523, 21129.66)(491.3552, 6570.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Iprovalicarb","Annotations":"Iprovalicarb [ C18 H28 N2 O3, overall=84.20, db=84.20, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ]","CAS Number":"140923-17-7","ChEBI ID":"","Compound Name":"Iprovalicarb","Ionization mode":"+","Mass":"320.2104","Retention Time":"7.9040003","Score":"84.2","KEGG ID":"C18866","MS1 Composite Spectrum":"(343.2015, 3982.87)(344.2009, 1160.89)(321.2176, 17320.99)(322.2212, 4360.29)(323.2191, 1513.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"iso-Debromo-laurinterol +4.8442","Annotations":"iso-Debromo-laurinterol [ C15 H20 O, overall=84.50, db=84.50, METLIN ID=53401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"iso-Debromo-laurinterol +4.8442","Ionization mode":"+","Mass":"238.1332","Retention Time":"4.8442","Score":"84.5","KEGG ID":"","MS1 Composite Spectrum":"(239.1399, 13333.87)(240.1433, 2009.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=79.12, db=79.12, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A","Ionization mode":"+","Mass":"311.1373","Retention Time":"5.9966","Score":"79.12","KEGG ID":"C20027","MS1 Composite Spectrum":"(334.1261, 4284.15)(312.1445, 21689.89)(313.1493, 4355.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A +6.092799","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=77.41, db=77.41, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A +6.092799","Ionization mode":"+","Mass":"311.1377","Retention Time":"6.092799","Score":"77.41","KEGG ID":"C20027","MS1 Composite Spectrum":"(334.1262, 4464.92)(312.1445, 22214.49)(313.1495, 4596.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Isoferulic acid","Annotations":"Isoferulic acid [ C10 H10 O4, overall=82.94, db=82.94, CAS ID=537-73-5, KEGG ID=C10470, METLIN ID=64942 ]","CAS Number":"537-73-5","ChEBI ID":"","Compound Name":"Isoferulic acid","Ionization mode":"+","Mass":"194.0585","Retention Time":"3.6348","Score":"82.94","KEGG ID":"C10470","MS1 Composite Spectrum":"(217.0481, 6104.67)(195.0657, 44209.13)(196.0691, 6274.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +7.2746","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=92.02, db=92.02, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +7.2746","Ionization mode":"+","Mass":"590.3104","Retention Time":"7.2746","Score":"92.02","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3172, 27956.61)(592.3208, 9896.95)(593.3288, 2746.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"5","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin -6.3245997","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=94.38, db=94.38, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin -6.3245997","Ionization mode":"-","Mass":"636.3142","Retention Time":"6.3245997","Score":"94.38","KEGG ID":"C05794","MS1 Composite Spectrum":"(635.307, 16782.88)(636.3104, 6010.21)(637.3124, 1454.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"5","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Juvabione +3.8894","Annotations":"Juvabione [ C16 H26 O3, overall=93.65, db=93.65, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ]","CAS Number":"17904-27-7","ChEBI ID":"","Compound Name":"Juvabione +3.8894","Ionization mode":"+","Mass":"288.1689","Retention Time":"3.8894","Score":"93.65","KEGG ID":"C09693","MS1 Composite Spectrum":"(289.1762, 58640.32)(290.1794, 10026.78)(291.1807, 1491.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Kalihinol A +6.1174","Annotations":"Kalihinol A [ C22 H33 Cl N2 O2, overall=51.52, db=51.52, CAS ID=91294-83-6, KEGG ID=C17004, METLIN ID=71495 ]","CAS Number":"91294-83-6","ChEBI ID":"","Compound Name":"Kalihinol A +6.1174","Ionization mode":"+","Mass":"409.2514","Retention Time":"6.1174","Score":"51.52","KEGG ID":"C17004","MS1 Composite Spectrum":"(410.2587, 49618.21)(411.2616, 5861.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H33 Cl N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Kanokoside D +6.9484","Annotations":"Kanokoside D [ C27 H44 O16, overall=59.71, db=59.71, KEGG ID=C17431, METLIN ID=71687 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanokoside D +6.9484","Ionization mode":"+","Mass":"646.2457","Retention Time":"6.9484","Score":"59.71","KEGG ID":"C17431","MS1 Composite Spectrum":"(647.2529, 16162.35)(648.2575, 7344.51)(649.264, 5621.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O16","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Kni 102 -6.9314003","Annotations":"Kni 102 [ C31 H41 N5 O7, overall=61.89, db=61.89, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ]","CAS Number":"139694-65-8","ChEBI ID":"","Compound Name":"Kni 102 -6.9314003","Ionization mode":"-","Mass":"655.3193","Retention Time":"6.9314003","Score":"61.89","KEGG ID":"C15654","MS1 Composite Spectrum":"(654.3132, 6179.89)(655.3141, 2830.6)(656.3259, 3041.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H41 N5 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lactaroviolin","Annotations":"Lactaroviolin [ C15 H14 O, overall=32.78, db=32.78, CAS ID=85-33-6, KEGG ID=C09696, METLIN ID=67890 ]","CAS Number":"85-33-6","ChEBI ID":"","Compound Name":"Lactaroviolin","Ionization mode":"+","Mass":"210.1021","Retention Time":"1.3964","Score":"32.78","KEGG ID":"C09696","MS1 Composite Spectrum":"(193.0992, 2097.35)(211.1098, 6185.15)(228.1364, 5644.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lactaroviolin +11.346201","Annotations":"Lactaroviolin [ C15 H14 O, overall=80.44, db=80.44, CAS ID=85-33-6, KEGG ID=C09696, METLIN ID=67890 ]","CAS Number":"85-33-6","ChEBI ID":"","Compound Name":"Lactaroviolin +11.346201","Ionization mode":"+","Mass":"210.1031","Retention Time":"11.346201","Score":"80.44","KEGG ID":"C09696","MS1 Composite Spectrum":"(211.1107, 13380.43)(212.1149, 1835.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- -1.9511999","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=86.47, db=86.47, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- -1.9511999","Ionization mode":"-","Mass":"131.0945","Retention Time":"1.9511999","Score":"86.47","KEGG ID":"","MS1 Composite Spectrum":"(130.0872, 13045.55)(131.0901, 1152.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"lambda Isostearic acid -13.719","Annotations":"lambda Isostearic acid [ C18 H36 O2, overall=77.16, db=77.16, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ]","CAS Number":"31478-84-9","ChEBI ID":"","Compound Name":"lambda Isostearic acid -13.719","Ionization mode":"-","Mass":"284.2706","Retention Time":"13.719","Score":"77.16","KEGG ID":"","MS1 Composite Spectrum":"(613.5383, 1965.48)(283.2634, 5141.84)(284.266, 1248.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O2","Frequency":"5","HMP ID":"","LMP ID":"LMFA01020093"},{"Metabolite":"L-Arginine phosphate -3.7166","Annotations":"L-Arginine phosphate [ C6 H15 N4 O5 P, overall=63.99, db=63.99, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ]","CAS Number":"1189-11-3","ChEBI ID":"","Compound Name":"L-Arginine phosphate -3.7166","Ionization mode":"-","Mass":"254.0789","Retention Time":"3.7166","Score":"63.99","KEGG ID":"C05945","MS1 Composite Spectrum":"(253.0716, 10887.19)(254.0738, 2108.24)(313.0895, 711.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N4 O5 P","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-Arogenate","Annotations":"L-Arogenate [ C10 H13 N O5, overall=45.48, db=45.48, CAS ID=53078-86-7, KEGG ID=C00826, METLIN ID=63566 ]","CAS Number":"53078-86-7","ChEBI ID":"","Compound Name":"L-Arogenate","Ionization mode":"+","Mass":"227.0803","Retention Time":"1.3446","Score":"45.48","KEGG ID":"C00826","MS1 Composite Spectrum":"(210.0796, 2181.96)(228.0892, 3073.45)(245.1139, 19169.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +3.163","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=83.83, db=83.83, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +3.163","Ionization mode":"+","Mass":"202.1322","Retention Time":"3.163","Score":"83.83","KEGG ID":"","MS1 Composite Spectrum":"(185.129, 14777.02)(186.1283, 2071.81)(203.1397, 39212.05)(204.1421, 4970.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-gamma-glutamyl-L-isoleucine +3.1086","Annotations":"L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=71.02, db=71.02, METLIN ID=62019, HMP ID=HMDB11170 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-gamma-glutamyl-L-isoleucine +3.1086","Ionization mode":"+","Mass":"260.1383","Retention Time":"3.1086","Score":"71.02","KEGG ID":"","MS1 Composite Spectrum":"(283.1308, 1307.14)(261.1456, 21438.79)(262.1501, 3866.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"5","HMP ID":"HMDB11170","LMP ID":""},{"Metabolite":"L-Histidinol","Annotations":"L-Histidinol [ C6 H11 N3 O, overall=98.20, db=98.20, CAS ID=, KEGG ID=C00860, METLIN ID=63491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Histidinol","Ionization mode":"+","Mass":"141.0905","Retention Time":"2.771","Score":"98.2","KEGG ID":"C00860","MS1 Composite Spectrum":"(142.0978, 292409.88)(143.101, 19263.44)(144.1029, 1817.88)(283.1886, 2234.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +3.1486","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=80.10, db=80.10, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +3.1486","Ionization mode":"+","Mass":"195.0905","Retention Time":"3.1486","Score":"80.1","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0977, 29039.73)(197.099, 3380.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +3.9452","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=81.07, db=81.07, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +3.9452","Ionization mode":"+","Mass":"228.1485","Retention Time":"3.9452","Score":"81.07","KEGG ID":"","MS1 Composite Spectrum":"(251.1394, 2292.13)(229.1554, 39599.99)(230.1588, 3700.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"5","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline -4.0798","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=83.56, db=83.56, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline -4.0798","Ionization mode":"-","Mass":"228.1471","Retention Time":"4.0798","Score":"83.56","KEGG ID":"","MS1 Composite Spectrum":"(227.1398, 7313.3)(228.143, 1192.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"5","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"Lithocholate 3-O-glucuronide","Annotations":"Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=58.79, db=58.79, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ]","CAS Number":"75239-91-7","ChEBI ID":"","Compound Name":"Lithocholate 3-O-glucuronide","Ionization mode":"+","Mass":"569.3526","Retention Time":"6.2748003","Score":"58.79","KEGG ID":"C03033","MS1 Composite Spectrum":"(570.3598, 278156.22)(571.3624, 58274.3)(572.3629, 4201.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O9","Frequency":"5","HMP ID":"HMDB02513","LMP ID":""},{"Metabolite":"Lithocholate 3-O-glucuronide -7.6208","Annotations":"Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=71.51, db=71.51, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ]","CAS Number":"75239-91-7","ChEBI ID":"","Compound Name":"Lithocholate 3-O-glucuronide -7.6208","Ionization mode":"-","Mass":"612.3502","Retention Time":"7.6208","Score":"71.51","KEGG ID":"C03033","MS1 Composite Spectrum":"(611.3429, 6724.12)(612.3466, 2565.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O9","Frequency":"5","HMP ID":"HMDB02513","LMP ID":""},{"Metabolite":"lithocholic acid sulfate","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=94.23, db=94.23, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ]","CAS Number":"34669-57-3","ChEBI ID":"","Compound Name":"lithocholic acid sulfate","Ionization mode":"-","Mass":"516.2744","Retention Time":"6.6673994","Score":"94.23","KEGG ID":"","MS1 Composite Spectrum":"(515.2671, 32033.21)(516.2695, 9325.75)(517.2691, 3652.84)(518.2713, 509.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"5","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"lithocholic acid sulfate +5.5806","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=68.22, db=68.22, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ]","CAS Number":"34669-57-3","ChEBI ID":"","Compound Name":"lithocholic acid sulfate +5.5806","Ionization mode":"+","Mass":"473.2838","Retention Time":"5.5806","Score":"68.22","KEGG ID":"","MS1 Composite Spectrum":"(474.2911, 34800.53)(475.2939, 6841.9)(476.3012, 1067.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"5","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"lithocholic acid sulfate +5.6906","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=62.34, db=62.34, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ]","CAS Number":"34669-57-3","ChEBI ID":"","Compound Name":"lithocholic acid sulfate +5.6906","Ionization mode":"+","Mass":"473.2838","Retention Time":"5.6906","Score":"62.34","KEGG ID":"","MS1 Composite Spectrum":"(474.2916, 149259.06)(475.2957, 30044.17)(476.3014, 3042.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"5","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"Lophophorine +3.5040002","Annotations":"Lophophorine [ C13 H17 N O3, overall=84.45, db=84.45, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine +3.5040002","Ionization mode":"+","Mass":"252.1482","Retention Time":"3.5040002","Score":"84.45","KEGG ID":"C09573","MS1 Composite Spectrum":"(253.1554, 54139.81)(254.1584, 8717.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lupulone","Annotations":"Lupulone [ C26 H38 O4, overall=69.82, db=69.82, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ]","CAS Number":"468-28-0","ChEBI ID":"","Compound Name":"Lupulone","Ionization mode":"+","Mass":"414.2747","Retention Time":"9.6916","Score":"69.82","KEGG ID":"C10706","MS1 Composite Spectrum":"(437.2637, 3588.1)(438.2675, 1438.23)(415.2822, 22394.0)(416.2847, 6050.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilinogen","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=69.02, db=69.02, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen","Ionization mode":"+","Mass":"596.3577","Retention Time":"6.505","Score":"69.02","KEGG ID":"C05789","MS1 Composite Spectrum":"(597.365, 13089.27)(598.3644, 4512.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lyngbyatoxin +5.9008","Annotations":"Lyngbyatoxin [ C27 H39 N3 O2, overall=72.72, db=72.72, CAS ID=70497-14-2, KEGG ID=C15720, METLIN ID=71051 ]","CAS Number":"70497-14-2","ChEBI ID":"","Compound Name":"Lyngbyatoxin +5.9008","Ionization mode":"+","Mass":"442.266","Retention Time":"5.9008","Score":"72.72","KEGG ID":"C15720","MS1 Composite Spectrum":"(443.2733, 23265.02)(444.2782, 6984.58)(460.2946, 356151.3)(461.2968, 53158.65)(462.2988, 2379.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 N3 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Leu","Annotations":"Lys Leu [ C12 H25 N3 O3, overall=85.89, db=85.89, METLIN ID=23967 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Leu","Ionization mode":"+","Mass":"259.1899","Retention Time":"1.0432001","Score":"85.89","KEGG ID":"","MS1 Composite Spectrum":"(260.1972, 13260.96)(261.2004, 2087.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N3 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Met +6.0915995","Annotations":"Lys Lys Met [ C17 H35 N5 O4 S, overall=78.89, db=78.89, METLIN ID=20748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Met +6.0915995","Ionization mode":"+","Mass":"422.2688","Retention Time":"6.0915995","Score":"78.89","KEGG ID":"","MS1 Composite Spectrum":"(423.2761, 140024.95)(424.2786, 17109.01)(425.2722, 3568.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N5 O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Phe Gln","Annotations":"Lys Phe Gln [ C20 H31 N5 O5, overall=33.46, db=33.46, METLIN ID=22733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Phe Gln","Ionization mode":"-","Mass":"421.2351","Retention Time":"8.673599","Score":"33.46","KEGG ID":"","MS1 Composite Spectrum":"(420.2282, 2348.52)(421.2343, 896.84)(466.2331, 1819.08)(467.2368, 760.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N5 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Pro +1.1206","Annotations":"Lys Pro [ C11 H21 N3 O3, overall=71.86, db=71.86, METLIN ID=23888 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Pro +1.1206","Ionization mode":"+","Mass":"243.1583","Retention Time":"1.1206","Score":"71.86","KEGG ID":"","MS1 Composite Spectrum":"(244.1655, 22618.49)(245.1664, 4502.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Tyr Gly +4.475","Annotations":"Lys Tyr Gly [ C17 H26 N4 O5, overall=71.63, db=71.63, METLIN ID=22856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Tyr Gly +4.475","Ionization mode":"+","Mass":"366.1892","Retention Time":"4.475","Score":"71.63","KEGG ID":"","MS1 Composite Spectrum":"(367.1963, 7467.34)(368.202, 1915.36)(384.2223, 5789.99)(385.2249, 1605.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Magnoshinin -6.7798004","Annotations":"Magnoshinin [ C24 H30 O6, overall=85.17, db=85.17, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ]","CAS Number":"86702-02-5","ChEBI ID":"","Compound Name":"Magnoshinin -6.7798004","Ionization mode":"-","Mass":"414.2062","Retention Time":"6.7798004","Score":"85.17","KEGG ID":"C10658","MS1 Composite Spectrum":"(413.1989, 33128.36)(414.202, 7974.74)(415.205, 2959.14)(416.2038, 553.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Maleamic acid","Annotations":"Maleamic acid [ C4 H5 N O3, overall=46.37, db=46.37, CAS ID=557-24-4, KEGG ID=C01596, METLIN ID=44772 ]","CAS Number":"557-24-4","ChEBI ID":"","Compound Name":"Maleamic acid","Ionization mode":"+","Mass":"115.0273","Retention Time":"0.91760004","Score":"46.37","KEGG ID":"C01596","MS1 Composite Spectrum":"(116.0342, 3779.29)(133.0612, 27679.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Maleic hydrazide -1.3673999","Annotations":"Maleic hydrazide [ C4 H4 N2 O2, overall=87.47, db=87.47, CAS ID=123-33-1, KEGG ID=C18474, METLIN ID=72280 ]","CAS Number":"123-33-1","ChEBI ID":"","Compound Name":"Maleic hydrazide -1.3673999","Ionization mode":"-","Mass":"112.0273","Retention Time":"1.3673999","Score":"87.47","KEGG ID":"C18474","MS1 Composite Spectrum":"(111.02, 20018.82)(112.0232, 881.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Malyngamide H +10.6234","Annotations":"Malyngamide H [ C26 H41 N O4, overall=79.91, db=79.91, METLIN ID=65446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malyngamide H +10.6234","Ionization mode":"+","Mass":"448.3302","Retention Time":"10.6234","Score":"79.91","KEGG ID":"","MS1 Composite Spectrum":"(449.3372, 19142.51)(450.34, 5976.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"MDL 74156 glucuronide","Annotations":"MDL 74156 glucuronide [ C25 H32 N2 O8, overall=56.80, db=56.80, CAS ID=, METLIN ID=2368 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MDL 74156 glucuronide","Ionization mode":"-","Mass":"534.2206","Retention Time":"10.589399","Score":"56.8","KEGG ID":"","MS1 Composite Spectrum":"(533.2137, 3671.64)(534.2153, 1934.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 N2 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=97.84, db=97.84, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen","Ionization mode":"+","Mass":"592.3264","Retention Time":"9.0476","Score":"97.84","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3156, 226298.84)(616.318, 85013.29)(617.3233, 22015.41)(593.3339, 131503.52)(594.3367, 49330.4)(595.3397, 8260.18)(596.3423, 1725.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"5","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesoporphyrin IX","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=76.96, db=76.96, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ]","CAS Number":"493-90-3","ChEBI ID":"","Compound Name":"Mesoporphyrin IX","Ionization mode":"-","Mass":"612.2907","Retention Time":"6.8837996","Score":"76.96","KEGG ID":"","MS1 Composite Spectrum":"(1223.5743, 856.11)(1224.5748, 726.6)(611.2834, 9823.31)(612.2871, 3784.48)(613.2915, 1076.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"5","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Metabutethamine","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=89.52, db=89.52, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine","Ionization mode":"+","Mass":"236.1531","Retention Time":"4.2384","Score":"89.52","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1604, 33673.53)(238.1638, 5570.56)(239.1501, 1120.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +4.1324005","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=81.73, db=81.73, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +4.1324005","Ionization mode":"+","Mass":"236.1531","Retention Time":"4.1324005","Score":"81.73","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1603, 36329.06)(238.1637, 6852.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +3.8241997","Annotations":"Metamitron [ C10 H10 N4 O, overall=85.27, db=85.27, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +3.8241997","Ionization mode":"+","Mass":"202.0848","Retention Time":"3.8241997","Score":"85.27","KEGG ID":"C10930","MS1 Composite Spectrum":"(225.074, 17639.28)(226.0771, 2031.16)(220.1187, 13478.38)(221.1226, 2052.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Methionine","Annotations":"Methionine [ C5 H11 N O2 S, overall=78.70, db=78.70, CAS ID=59-51-8, KEGG ID=C01733, METLIN ID=65638 ]","CAS Number":"59-51-8","ChEBI ID":"","Compound Name":"Methionine","Ionization mode":"-","Mass":"149.051","Retention Time":"1.3888","Score":"78.7","KEGG ID":"C01733","MS1 Composite Spectrum":"(343.1004, 5250.41)(344.1047, 1797.8)(148.0437, 13791.06)(149.0471, 778.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl o-methoxyhippuric acid","Annotations":"Methyl o-methoxyhippuric acid [ C11 H13 N O4, overall=83.37, db=83.37, METLIN ID=5659, HMP ID=HMDB00690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl o-methoxyhippuric acid","Ionization mode":"+","Mass":"223.0857","Retention Time":"1.4188","Score":"83.37","KEGG ID":"","MS1 Composite Spectrum":"(224.0926, 76537.25)(225.0961, 10019.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"5","HMP ID":"HMDB00690","LMP ID":""},{"Metabolite":"Metochlopramide","Annotations":"Metochlopramide [ C14 H22 Cl N3 O2, overall=52.93, db=52.93, CAS ID=364-62-5, KEGG ID=C07868, METLIN ID=1244 ]","CAS Number":"364-62-5","ChEBI ID":"","Compound Name":"Metochlopramide","Ionization mode":"+","Mass":"299.1376","Retention Time":"3.0166001","Score":"52.93","KEGG ID":"C07868","MS1 Composite Spectrum":"(300.1449, 25041.18)(301.1492, 4847.84)(302.1469, 1676.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 Cl N3 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Mexacarbate +3.4362","Annotations":"Mexacarbate [ C12 H18 N2 O2, overall=75.16, db=75.16, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ]","CAS Number":"315-18-4","ChEBI ID":"","Compound Name":"Mexacarbate +3.4362","Ionization mode":"+","Mass":"222.1377","Retention Time":"3.4362","Score":"75.16","KEGG ID":"C18952","MS1 Composite Spectrum":"(223.1449, 51879.88)(224.1466, 10226.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin -8.337801","Annotations":"Microlenin [ C29 H34 O7, overall=84.83, db=84.83, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -8.337801","Ionization mode":"-","Mass":"494.2302","Retention Time":"8.337801","Score":"84.83","KEGG ID":"C09510","MS1 Composite Spectrum":"(987.4555, 5329.72)(988.4578, 3334.34)(989.4581, 1446.98)(990.4597, 239.44)(493.2228, 31127.45)(494.2261, 8109.2)(495.2244, 2920.51)(496.2322, 618.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Minabeolide-1","Annotations":"Minabeolide-1 [ C28 H38 O3, overall=70.19, db=70.19, Lipid ID=LMST01160002, METLIN ID=84269 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Minabeolide-1","Ionization mode":"-","Mass":"482.3048","Retention Time":"10.664","Score":"70.19","KEGG ID":"","MS1 Composite Spectrum":"(481.2979, 6784.1)(482.3014, 2194.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 O3","Frequency":"5","HMP ID":"","LMP ID":"LMST01160002"},{"Metabolite":"MRE-269 -6.8302","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=67.44, db=67.44, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 -6.8302","Ionization mode":"-","Mass":"419.2194","Retention Time":"6.8302","Score":"67.44","KEGG ID":"","MS1 Composite Spectrum":"(418.2121, 4546.53)(419.2155, 1688.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269 -8.582199","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=75.26, db=75.26, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 -8.582199","Ionization mode":"-","Mass":"419.2196","Retention Time":"8.582199","Score":"75.26","KEGG ID":"","MS1 Composite Spectrum":"(418.2121, 5548.9)(419.2148, 1658.91)(464.2178, 2717.23)(465.2228, 912.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Myxothiazol Z -8.3396","Annotations":"Myxothiazol Z [ C26 H34 N2 O4 S2, overall=63.38, db=63.38, KEGG ID=C15675, METLIN ID=71011 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myxothiazol Z -8.3396","Ionization mode":"-","Mass":"562.2166","Retention Time":"8.3396","Score":"63.38","KEGG ID":"C15675","MS1 Composite Spectrum":"(561.2095, 4054.73)(562.213, 1129.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 N2 O4 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-(4-benzenesulfonamide) arachidonoyl amine","Annotations":"N-(4-benzenesulfonamide) arachidonoyl amine [ C26 H38 N2 O3 S, overall=56.68, db=56.68, Lipid ID=LMFA08020050, METLIN ID=36718 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(4-benzenesulfonamide) arachidonoyl amine","Ionization mode":"-","Mass":"458.2622","Retention Time":"9.875799","Score":"56.68","KEGG ID":"","MS1 Composite Spectrum":"(457.2549, 4398.28)(458.2593, 1549.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 N2 O3 S","Frequency":"5","HMP ID":"","LMP ID":"LMFA08020050"},{"Metabolite":"N,N-dimethylhistidine","Annotations":"N,N-dimethylhistidine [ C8 H13 N3 O2, overall=85.48, db=85.48, CAS ID=24940-57-6, KEGG ID=C04259, METLIN ID=44783 ]","CAS Number":"24940-57-6","ChEBI ID":"","Compound Name":"N,N-dimethylhistidine","Ionization mode":"+","Mass":"183.1013","Retention Time":"0.9224","Score":"85.48","KEGG ID":"C04259","MS1 Composite Spectrum":"(184.1085, 37296.48)(185.1119, 3810.42)(367.2137, 1594.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate -3.0814002","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=82.52, db=82.52, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate -3.0814002","Ionization mode":"-","Mass":"203.0791","Retention Time":"3.0814002","Score":"82.52","KEGG ID":"C12986","MS1 Composite Spectrum":"(202.0719, 14658.93)(203.0753, 1921.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N4-Phosphoagmatine","Annotations":"N4-Phosphoagmatine [ C5 H15 N4 O3 P, overall=33.30, db=33.30, KEGG ID=C02726, METLIN ID=65821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N4-Phosphoagmatine","Ionization mode":"-","Mass":"210.0865","Retention Time":"6.1955996","Score":"33.3","KEGG ID":"C02726","MS1 Composite Spectrum":"(419.1656, 2763.32)(420.1687, 830.4)(209.0793, 6616.83)(210.0789, 2456.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H15 N4 O3 P","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N6,N6-Dimethyladenosine","Annotations":"N6,N6-Dimethyladenosine [ C12 H17 N5 O4, overall=82.46, db=82.46, CAS ID=2620-62-4, KEGG ID=C03416, METLIN ID=65975 ]","CAS Number":"2620-62-4","ChEBI ID":"","Compound Name":"N6,N6-Dimethyladenosine","Ionization mode":"+","Mass":"295.1302","Retention Time":"1.608","Score":"82.46","KEGG ID":"C03416","MS1 Composite Spectrum":"(318.1206, 12558.04)(319.1348, 2786.55)(296.1344, 15872.29)(297.1384, 2392.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N5 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Methyl-2'-deoxyadenosine","Annotations":"N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=91.71, db=91.71, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ]","CAS Number":"2002-35-9","ChEBI ID":"","Compound Name":"N6-Methyl-2'-deoxyadenosine","Ionization mode":"+","Mass":"265.1167","Retention Time":"1.093","Score":"91.71","KEGG ID":"C03795","MS1 Composite Spectrum":"(248.1102, 1786.96)(266.124, 37898.07)(267.1277, 4664.07)(268.1263, 1600.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-D-quinovosamine +0.9346","Annotations":"N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=78.72, db=78.72, KEGG ID=C15481, METLIN ID=70939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-D-quinovosamine +0.9346","Ionization mode":"+","Mass":"223.1061","Retention Time":"0.9346","Score":"78.72","KEGG ID":"C15481","MS1 Composite Spectrum":"(206.1028, 15842.15)(207.1055, 2278.42)(224.1168, 7096.88)(225.1211, 2651.77)(226.1217, 2595.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-L-glutamic acid","Annotations":"N-Acetyl-L-glutamic acid [ C7 H11 N O5, overall=86.92, db=86.92, CAS ID=1188-37-0, KEGG ID=C00624, METLIN ID=3325 ]","CAS Number":"1188-37-0","ChEBI ID":"","Compound Name":"N-Acetyl-L-glutamic acid","Ionization mode":"-","Mass":"189.0637","Retention Time":"1.5918","Score":"86.92","KEGG ID":"C00624","MS1 Composite Spectrum":"(188.0563, 34429.8)(189.0595, 3133.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Nandrolone phenpropionate","Annotations":"Nandrolone phenpropionate [ C27 H34 O3, overall=81.89, db=81.89, CAS ID=62-90-8, KEGG ID=C08155, METLIN ID=66836 ]","CAS Number":"62-90-8","ChEBI ID":"","Compound Name":"Nandrolone phenpropionate","Ionization mode":"+","Mass":"428.233","Retention Time":"9.8934","Score":"81.89","KEGG ID":"C08155","MS1 Composite Spectrum":"(429.2403, 19160.95)(430.2452, 5028.99)(431.2436, 2213.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Nandrolone phenpropionate +9.3784","Annotations":"Nandrolone phenpropionate [ C27 H34 O3, overall=82.46, db=82.46, CAS ID=62-90-8, KEGG ID=C08155, METLIN ID=66836 ]","CAS Number":"62-90-8","ChEBI ID":"","Compound Name":"Nandrolone phenpropionate +9.3784","Ionization mode":"+","Mass":"428.233","Retention Time":"9.3784","Score":"82.46","KEGG ID":"C08155","MS1 Composite Spectrum":"(429.2402, 26162.19)(430.2444, 6659.53)(431.2427, 2854.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-docosahexaenoyl glutamic acid +6.41","Annotations":"N-docosahexaenoyl glutamic acid [ C27 H39 N O5, overall=90.27, db=90.27, Lipid ID=LMFA08020089, METLIN ID=75471 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-docosahexaenoyl glutamic acid +6.41","Ionization mode":"+","Mass":"457.2829","Retention Time":"6.41","Score":"90.27","KEGG ID":"","MS1 Composite Spectrum":"(458.2901, 17355.89)(459.2935, 5407.06)(460.2998, 1831.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 N O5","Frequency":"5","HMP ID":"","LMP ID":"LMFA08020089"},{"Metabolite":"N-D-Ribosylpurine -1.0706","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=71.71, db=71.71, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine -1.0706","Ionization mode":"-","Mass":"252.0841","Retention Time":"1.0706","Score":"71.71","KEGG ID":"C15586","MS1 Composite Spectrum":"(251.0768, 11633.56)(252.0824, 1401.22)(311.0983, 1327.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Nefazodone +7.093","Annotations":"Nefazodone [ C25 H32 Cl N5 O2, overall=42.25, db=42.25, CAS ID=83366-66-9, KEGG ID=C07256, METLIN ID=1470 ]","CAS Number":"83366-66-9","ChEBI ID":"","Compound Name":"Nefazodone +7.093","Ionization mode":"+","Mass":"469.2214","Retention Time":"7.093","Score":"42.25","KEGG ID":"C07256","MS1 Composite Spectrum":"(492.2071, 1409.07)(470.2285, 9218.36)(471.2324, 2687.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 Cl N5 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +1.1408001","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=77.76, db=77.76, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +1.1408001","Ionization mode":"+","Mass":"181.0747","Retention Time":"1.1408001","Score":"77.76","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0819, 21699.71)(183.085, 3346.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +1.6356001","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=96.57, db=96.57, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +1.6356001","Ionization mode":"+","Mass":"181.0746","Retention Time":"1.6356001","Score":"96.57","KEGG ID":"C19712","MS1 Composite Spectrum":"(204.0646, 3712.77)(182.0819, 118415.79)(183.0853, 12689.08)(184.0898, 1620.51)(199.1081, 4822.39)(380.187, 1087.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-isovalerylglycine +1.2456","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=83.01, db=83.01, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine +1.2456","Ionization mode":"+","Mass":"159.0901","Retention Time":"1.2456","Score":"83.01","KEGG ID":"","MS1 Composite Spectrum":"(142.0878, 2329.7)(160.0974, 14940.17)(161.1009, 1609.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-isovalerylglycine +1.3922","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=46.31, db=46.31, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine +1.3922","Ionization mode":"+","Mass":"159.0943","Retention Time":"1.3922","Score":"46.31","KEGG ID":"","MS1 Composite Spectrum":"(182.0825, 7267.27)(341.1806, 5676.11)(160.0995, 9765.95)(161.097, 1619.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Nitramine +4.4566","Annotations":"Nitramine [ C10 H19 N O, overall=97.29, db=97.29, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ]","CAS Number":"49620-06-6","ChEBI ID":"","Compound Name":"Nitramine +4.4566","Ionization mode":"+","Mass":"186.1738","Retention Time":"4.4566","Score":"97.29","KEGG ID":"C10163","MS1 Composite Spectrum":"(187.1812, 146524.08)(188.1842, 18032.96)(189.1863, 1560.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylanthranilic Acid +1.3094","Annotations":"N-Methylanthranilic Acid [ C8 H9 N O2, overall=86.65, db=86.65, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ]","CAS Number":"119-68-6","ChEBI ID":"","Compound Name":"N-Methylanthranilic Acid +1.3094","Ionization mode":"+","Mass":"151.0638","Retention Time":"1.3094","Score":"86.65","KEGG ID":"C03005","MS1 Composite Spectrum":"(152.071, 36896.41)(153.074, 3703.41)(169.0972, 1919.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylanthranilic Acid +3.8565998","Annotations":"N-Methylanthranilic Acid [ C8 H9 N O2, overall=95.96, db=95.96, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ]","CAS Number":"119-68-6","ChEBI ID":"","Compound Name":"N-Methylanthranilic Acid +3.8565998","Ionization mode":"+","Mass":"151.0638","Retention Time":"3.8565998","Score":"95.96","KEGG ID":"C03005","MS1 Composite Spectrum":"(174.0532, 174202.69)(175.0564, 16580.2)(176.0595, 1576.77)(325.1162, 44566.23)(326.12, 8192.3)(152.071, 175524.31)(153.075, 14244.72)(154.086, 1624.98)(303.1346, 148178.7)(304.1376, 27971.58)(305.1404, 3725.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine +3.639","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=97.28, db=97.28, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine +3.639","Ionization mode":"+","Mass":"155.1319","Retention Time":"3.639","Score":"97.28","KEGG ID":"C06184","MS1 Composite Spectrum":"(178.1223, 3572.94)(156.1385, 8201.38)(173.1655, 648704.4)(174.1686, 74340.16)(175.1708, 5632.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Nordihydrocodeine","Annotations":"Nordihydrocodeine [ C17 H21 N O3, overall=76.85, db=76.85, CAS ID=845-69-2, METLIN ID=2094 ]","CAS Number":"845-69-2","ChEBI ID":"","Compound Name":"Nordihydrocodeine","Ionization mode":"+","Mass":"304.179","Retention Time":"6.4642","Score":"76.85","KEGG ID":"","MS1 Composite Spectrum":"(305.1862, 15693.51)(306.1906, 4224.5)(307.1902, 1999.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylhomoserine","Annotations":"O-Acetylhomoserine [ C6 H11 N O4, overall=70.77, db=70.77, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ]","CAS Number":"7540-67-2","ChEBI ID":"","Compound Name":"O-Acetylhomoserine","Ionization mode":"+","Mass":"161.0696","Retention Time":"0.93079996","Score":"70.77","KEGG ID":"C01077","MS1 Composite Spectrum":"(184.0612, 2542.46)(162.0766, 25073.76)(163.077, 3151.52)(323.1457, 1684.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Octocrylene","Annotations":"Octocrylene [ C24 H27 N O2, overall=40.75, db=40.75, CAS ID=, METLIN ID=43284 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Octocrylene","Ionization mode":"+","Mass":"361.2076","Retention Time":"12.8328","Score":"40.75","KEGG ID":"","MS1 Composite Spectrum":"(384.1964, 2191.16)(379.2407, 4431.5)(380.2474, 1551.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine +3.1714","Annotations":"Olanzapine [ C17 H20 N4 S, overall=72.42, db=72.42, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +3.1714","Ionization mode":"+","Mass":"312.1425","Retention Time":"3.1714","Score":"72.42","KEGG ID":"C07322","MS1 Composite Spectrum":"(295.1387, 15704.51)(296.1488, 3586.42)(297.1487, 743.63)(335.1317, 111858.14)(336.1356, 15413.49)(337.14, 3395.77)(313.1498, 30136.78)(314.1577, 4646.83)(330.1751, 8875.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"5","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Pandamine","Annotations":"Pandamine [ C31 H44 N4 O5, overall=65.72, db=65.72, CAS ID=10233-81-5, KEGG ID=C10012, METLIN ID=68091 ]","CAS Number":"10233-81-5","ChEBI ID":"","Compound Name":"Pandamine","Ionization mode":"+","Mass":"552.3321","Retention Time":"6.3918","Score":"65.72","KEGG ID":"C10012","MS1 Composite Spectrum":"(553.3389, 35788.05)(554.3402, 7973.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H44 N4 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Patulin","Annotations":"Patulin [ C7 H6 O4, overall=86.24, db=86.24, CAS ID=149-29-1, KEGG ID=C16748, METLIN ID=71308 ]","CAS Number":"149-29-1","ChEBI ID":"","Compound Name":"Patulin","Ionization mode":"-","Mass":"154.0266","Retention Time":"3.9294","Score":"86.24","KEGG ID":"C16748","MS1 Composite Spectrum":"(153.0193, 13796.78)(154.0229, 1323.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))","Annotations":"PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) [ C44 H75 N O8 P, overall=41.67, db=41.67, Lipid ID=LMGP01011715, METLIN ID=75995 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))","Ionization mode":"+","Mass":"753.5358","Retention Time":"0.90220004","Score":"41.67","KEGG ID":"","MS1 Composite Spectrum":"(776.5248, 10928.94)(771.5699, 8990.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H75 N O8 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP01011715"},{"Metabolite":"PE(18:2(9Z,12Z)/0:0)","Annotations":"PE(18:2(9Z,12Z)/0:0) [ C23 H44 N O7 P, overall=73.07, db=73.07, Lipid ID=LMGP02050011, METLIN ID=77677 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:2(9Z,12Z)/0:0)","Ionization mode":"+","Mass":"499.2681","Retention Time":"6.5424004","Score":"73.07","KEGG ID":"","MS1 Composite Spectrum":"(500.2754, 10077.31)(501.2791, 3305.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 N O7 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP02050011"},{"Metabolite":"PE(18:4(6Z,9Z,12Z,15Z)/0:0)","Annotations":"PE(18:4(6Z,9Z,12Z,15Z)/0:0) [ C23 H40 N O7 P, overall=88.81, db=88.81, Lipid ID=LMGP02050018, METLIN ID=77684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:4(6Z,9Z,12Z,15Z)/0:0)","Ionization mode":"+","Mass":"473.2525","Retention Time":"6.8716","Score":"88.81","KEGG ID":"","MS1 Composite Spectrum":"(496.2422, 7305.75)(497.2462, 2699.63)(474.2597, 27002.81)(475.2631, 8450.0)(476.2667, 1742.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N O7 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP02050018"},{"Metabolite":"PE(18:4(6Z,9Z,12Z,15Z)/0:0) -6.8562","Annotations":"PE(18:4(6Z,9Z,12Z,15Z)/0:0) [ C23 H40 N O7 P, overall=72.11, db=72.11, Lipid ID=LMGP02050018, METLIN ID=77684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:4(6Z,9Z,12Z,15Z)/0:0) -6.8562","Ionization mode":"-","Mass":"473.251","Retention Time":"6.8562","Score":"72.11","KEGG ID":"","MS1 Composite Spectrum":"(472.2437, 11654.37)(473.2462, 3742.85)(474.2495, 996.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N O7 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP02050018"},{"Metabolite":"PG(10:0/10:0)[U]","Annotations":"PG(10:0/10:0)[U] [ C26 H51 O10 P, overall=56.27, db=56.27, Lipid ID=LMGP04010020, METLIN ID=40851 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(10:0/10:0)[U]","Ionization mode":"+","Mass":"571.3498","Retention Time":"6.6503997","Score":"56.27","KEGG ID":"","MS1 Composite Spectrum":"(572.3571, 83758.38)(573.3575, 3109.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H51 O10 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04010020"},{"Metabolite":"PG(14:0/0:0)[U]","Annotations":"PG(14:0/0:0)[U] [ C20 H41 O9 P, overall=88.57, db=88.57, Lipid ID=LMGP04050001, METLIN ID=40873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(14:0/0:0)[U]","Ionization mode":"-","Mass":"456.2471","Retention Time":"9.9954","Score":"88.57","KEGG ID":"","MS1 Composite Spectrum":"(455.2398, 16789.06)(456.2435, 4630.88)(457.2458, 1142.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 O9 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04050001"},{"Metabolite":"PG(18:1(9Z)/0:0) +6.4408007","Annotations":"PG(18:1(9Z)/0:0) [ C24 H47 O9 P, overall=51.30, db=51.30, Lipid ID=LMGP04050006, METLIN ID=40878 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(18:1(9Z)/0:0) +6.4408007","Ionization mode":"+","Mass":"527.3239","Retention Time":"6.4408007","Score":"51.3","KEGG ID":"","MS1 Composite Spectrum":"(528.3312, 51096.69)(529.3269, 2004.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H47 O9 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04050006"},{"Metabolite":"PG(18:3(9Z,12Z,15Z)/17:1(9Z))","Annotations":"PG(18:3(9Z,12Z,15Z)/17:1(9Z)) [ C41 H73 O10 P, overall=44.79, db=44.79, Lipid ID=LMGP04010405, METLIN ID=79230 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(18:3(9Z,12Z,15Z)/17:1(9Z))","Ionization mode":"+","Mass":"756.4958","Retention Time":"0.9018","Score":"44.79","KEGG ID":"","MS1 Composite Spectrum":"(779.4849, 18083.14)(774.5297, 16889.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H73 O10 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04010405"},{"Metabolite":"PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) -10.586599","Annotations":"PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) [ C46 H79 O10 P, overall=87.22, db=87.22, Lipid ID=LMGP04010453, METLIN ID=79278 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) -10.586599","Ionization mode":"-","Mass":"822.5399","Retention Time":"10.586599","Score":"87.22","KEGG ID":"","MS1 Composite Spectrum":"(1644.0623, 1097.59)(1645.0675, 1011.25)(1646.0679, 860.62)(821.5331, 7407.36)(822.5361, 4258.09)(823.5372, 1752.4)(867.5295, 1356.29)(868.5315, 633.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H79 O10 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04010453"},{"Metabolite":"PG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C46 H75 O10 P, overall=89.24, db=89.24, Lipid ID=LMGP04010613, METLIN ID=79438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"818.5096","Retention Time":"9.892599","Score":"89.24","KEGG ID":"","MS1 Composite Spectrum":"(819.5169, 21556.27)(820.5206, 11510.41)(821.5213, 5082.35)(822.5249, 1680.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H75 O10 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04010613"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z)) -9.6698","Annotations":"PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=87.78, db=87.78, Lipid ID=LMGP04020013, METLIN ID=79824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/20:2(11Z,14Z)) -9.6698","Ionization mode":"-","Mass":"806.5659","Retention Time":"9.6698","Score":"87.78","KEGG ID":"","MS1 Composite Spectrum":"(805.5586, 5391.11)(806.5627, 3094.12)(807.5627, 888.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H81 O9 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04020013"},{"Metabolite":"PG(O-18:0/18:4(6Z,9Z,12Z,15Z))","Annotations":"PG(O-18:0/18:4(6Z,9Z,12Z,15Z)) [ C42 H77 O9 P, overall=92.93, db=92.93, Lipid ID=LMGP04020031, METLIN ID=79842 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-18:0/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"-","Mass":"802.535","Retention Time":"9.8772","Score":"92.93","KEGG ID":"","MS1 Composite Spectrum":"(801.5278, 16262.09)(802.5311, 9346.33)(803.5337, 2721.91)(804.5382, 522.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H77 O9 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04020031"},{"Metabolite":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C42 H73 O9 P, overall=45.41, db=45.41, Lipid ID=LMGP04030022, METLIN ID=79926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"752.5003","Retention Time":"0.90139997","Score":"45.41","KEGG ID":"","MS1 Composite Spectrum":"(775.4893, 21989.32)(770.5344, 24217.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H73 O9 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04030022"},{"Metabolite":"Phe Val Arg","Annotations":"Phe Val Arg [ C20 H32 N6 O4, overall=81.19, db=81.19, METLIN ID=21248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Val Arg","Ionization mode":"+","Mass":"437.2737","Retention Time":"5.8422003","Score":"81.19","KEGG ID":"","MS1 Composite Spectrum":"(438.2818, 396897.53)(439.284, 55664.62)(440.2863, 2909.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 N6 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=77.73, db=77.73, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide","Ionization mode":"+","Mass":"270.0749","Retention Time":"3.3786004","Score":"77.73","KEGG ID":"","MS1 Composite Spectrum":"(293.0631, 3484.05)(271.0822, 11808.23)(272.0839, 1934.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylmethanesulfonyl fluoride","Annotations":"Phenylmethanesulfonyl fluoride [ C7 H7 F O2 S, overall=52.40, db=52.40, CAS ID=329-98-6, KEGG ID=C06747, METLIN ID=66517 ]","CAS Number":"329-98-6","ChEBI ID":"","Compound Name":"Phenylmethanesulfonyl fluoride","Ionization mode":"+","Mass":"195.995","Retention Time":"0.8352","Score":"52.4","KEGG ID":"C06747","MS1 Composite Spectrum":"(197.0024, 9301.65)(198.0034, 2527.27)(199.0017, 5985.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 F O2 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))","Annotations":"PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) [ C43 H73 O13 P, overall=57.89, db=57.89, Lipid ID=LMGP06010099, METLIN ID=80121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))","Ionization mode":"+","Mass":"828.4814","Retention Time":"10.6252","Score":"57.89","KEGG ID":"","MS1 Composite Spectrum":"(829.4848, 4208.58)(830.4913, 2580.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H73 O13 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP06010099"},{"Metabolite":"PI(19:1(9Z)/18:2(9Z,12Z))","Annotations":"PI(19:1(9Z)/18:2(9Z,12Z)) [ C46 H83 O13 P, overall=85.74, db=85.74, Lipid ID=LMGP06010461, METLIN ID=80483 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(19:1(9Z)/18:2(9Z,12Z))","Ionization mode":"-","Mass":"874.554","Retention Time":"10.588201","Score":"85.74","KEGG ID":"","MS1 Composite Spectrum":"(873.5462, 9017.77)(874.5498, 4791.18)(875.5536, 1555.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H83 O13 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP06010461"},{"Metabolite":"PI(P-16:0/0:0) -9.1618","Annotations":"PI(P-16:0/0:0) [ C25 H49 O11 P, overall=85.52, db=85.52, Lipid ID=LMGP06070003, METLIN ID=81203 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-16:0/0:0) -9.1618","Ionization mode":"-","Mass":"616.3219","Retention Time":"9.1618","Score":"85.52","KEGG ID":"","MS1 Composite Spectrum":"(615.3143, 14526.62)(616.3174, 6016.51)(617.3204, 1307.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H49 O11 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP06070003"},{"Metabolite":"Piretanide glucuronide +12.3182","Annotations":"Piretanide glucuronide [ C23 H26 N2 O11 S, overall=27.85, db=27.85, CAS ID=102623-20-1, METLIN ID=1980 ]","CAS Number":"102623-20-1","ChEBI ID":"","Compound Name":"Piretanide glucuronide +12.3182","Ionization mode":"+","Mass":"538.1219","Retention Time":"12.3182","Score":"27.85","KEGG ID":"","MS1 Composite Spectrum":"(561.1105, 3336.44)(562.1114, 1736.48)(556.1564, 3702.34)(557.1561, 2417.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 N2 O11 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=51.58, db=51.58, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide","Ionization mode":"+","Mass":"209.1062","Retention Time":"3.5956001","Score":"51.58","KEGG ID":"C14262","MS1 Composite Spectrum":"(232.0965, 1179.19)(210.1136, 28943.14)(211.114, 5998.17)(212.1006, 4145.57)(227.1382, 3870.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide +4.179","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=73.60, db=73.60, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide +4.179","Ionization mode":"+","Mass":"209.1061","Retention Time":"4.179","Score":"73.6","KEGG ID":"C14262","MS1 Composite Spectrum":"(232.095, 2207.09)(210.1132, 24854.94)(211.1129, 2073.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Populin +6.3373995","Annotations":"Populin [ C20 H22 O8, overall=79.37, db=79.37, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ]","CAS Number":"99-17-2","ChEBI ID":"","Compound Name":"Populin +6.3373995","Ionization mode":"+","Mass":"390.1315","Retention Time":"6.3373995","Score":"79.37","KEGG ID":"C10823","MS1 Composite Spectrum":"(413.1216, 5642.0)(408.1657, 12975.31)(409.169, 3391.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Pregnanolone sulfate","Annotations":"Pregnanolone sulfate [ C21 H34 O5 S, overall=91.47, db=91.47, CAS ID=1477-67-4, METLIN ID=3557 ]","CAS Number":"1477-67-4","ChEBI ID":"","Compound Name":"Pregnanolone sulfate","Ionization mode":"-","Mass":"398.211","Retention Time":"7.5703993","Score":"91.47","KEGG ID":"","MS1 Composite Spectrum":"(397.2037, 36712.42)(398.2071, 9394.24)(399.2059, 3017.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Pristimerin","Annotations":"Pristimerin [ C30 H40 O4, overall=76.00, db=76.00, CAS ID=1258-84-0, KEGG ID=C08633, METLIN ID=43908 ]","CAS Number":"1258-84-0","ChEBI ID":"","Compound Name":"Pristimerin","Ionization mode":"-","Mass":"464.2937","Retention Time":"10.5914","Score":"76","KEGG ID":"C08633","MS1 Composite Spectrum":"(463.2865, 3312.63)(464.2882, 1082.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Glu","Annotations":"Pro Glu [ C10 H16 N2 O5, overall=85.86, db=85.86, METLIN ID=23678 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Glu","Ionization mode":"+","Mass":"244.1072","Retention Time":"1.2292","Score":"85.86","KEGG ID":"","MS1 Composite Spectrum":"(245.1146, 135145.98)(246.1183, 19401.29)(247.1253, 3667.97)(262.1374, 4554.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ser Ala","Annotations":"Pro Ser Ala [ C11 H19 N3 O5, overall=60.37, db=60.37, METLIN ID=18655 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ser Ala","Ionization mode":"+","Mass":"273.1346","Retention Time":"1.6218001","Score":"60.37","KEGG ID":"","MS1 Composite Spectrum":"(256.132, 2502.75)(296.123, 2423.24)(274.1412, 15161.41)(275.1443, 2407.67)(276.1473, 4752.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Asn +4.0038","Annotations":"Pro Val Asn [ C14 H24 N4 O5, overall=97.31, db=97.31, METLIN ID=22067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Asn +4.0038","Ionization mode":"+","Mass":"328.1749","Retention Time":"4.0038","Score":"97.31","KEGG ID":"","MS1 Composite Spectrum":"(329.1822, 41304.05)(330.1855, 6168.89)(331.1864, 1579.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Proacacipetalin +1.0162001","Annotations":"Proacacipetalin [ C11 H17 N O6, overall=78.10, db=78.10, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ]","CAS Number":"66871-89-4","ChEBI ID":"","Compound Name":"Proacacipetalin +1.0162001","Ionization mode":"+","Mass":"259.1066","Retention Time":"1.0162001","Score":"78.1","KEGG ID":"C08338","MS1 Composite Spectrum":"(260.1134, 32864.48)(261.1152, 5591.65)(277.139, 5274.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur","Annotations":"Propoxur [ C11 H15 N O3, overall=73.73, db=73.73, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur","Ionization mode":"+","Mass":"209.1063","Retention Time":"4.4110003","Score":"73.73","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1136, 25458.06)(211.1164, 4655.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +3.3954003","Annotations":"Propoxur [ C11 H15 N O3, overall=84.40, db=84.40, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +3.3954003","Ionization mode":"+","Mass":"209.106","Retention Time":"3.3954003","Score":"84.4","KEGG ID":"C14334","MS1 Composite Spectrum":"(192.1026, 6393.76)(210.1133, 28312.75)(211.1151, 4804.47)(212.11, 1064.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Propylpyrazole Triol","Annotations":"Propylpyrazole Triol [ C24 H22 N2 O3, overall=76.76, db=76.76, CAS ID=263717-53-9, METLIN ID=45148 ]","CAS Number":"263717-53-9","ChEBI ID":"","Compound Name":"Propylpyrazole Triol","Ionization mode":"-","Mass":"386.1629","Retention Time":"5.6042","Score":"76.76","KEGG ID":"","MS1 Composite Spectrum":"(385.1568, 11935.56)(386.1602, 2154.49)(387.159, 1015.39)(445.1827, 970.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"PS(17:0/22:1(11Z))","Annotations":"PS(17:0/22:1(11Z)) [ C45 H86 N O10 P, overall=91.53, db=91.53, Lipid ID=LMGP03010245, METLIN ID=77909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(17:0/22:1(11Z))","Ionization mode":"-","Mass":"831.6002","Retention Time":"13.719999","Score":"91.53","KEGG ID":"","MS1 Composite Spectrum":"(830.5929, 7697.98)(831.5982, 4018.59)(832.5993, 1362.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H86 N O10 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP03010245"},{"Metabolite":"PS(19:0/0:0) +11.876","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=56.18, db=56.18, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0) +11.876","Ionization mode":"+","Mass":"539.324","Retention Time":"11.876","Score":"56.18","KEGG ID":"","MS1 Composite Spectrum":"(540.3313, 3460.13)(541.3362, 1420.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP03050028"},{"Metabolite":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)","Annotations":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) [ C28 H44 N O9 P, overall=81.42, db=81.42, Lipid ID=LMGP03050013, METLIN ID=78840 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)","Ionization mode":"-","Mass":"629.2977","Retention Time":"3.4186","Score":"81.42","KEGG ID":"","MS1 Composite Spectrum":"(628.2904, 18678.36)(629.2937, 4567.67)(630.3004, 1685.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N O9 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP03050013"},{"Metabolite":"Pseudouridine -1.6897999","Annotations":"Pseudouridine [ C9 H12 N2 O6, overall=86.55, db=86.55, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ]","CAS Number":"1445-07-4","ChEBI ID":"","Compound Name":"Pseudouridine -1.6897999","Ionization mode":"-","Mass":"244.0694","Retention Time":"1.6897999","Score":"86.55","KEGG ID":"C02067","MS1 Composite Spectrum":"(243.0621, 18044.16)(244.0654, 2001.97)(289.0674, 2612.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O6","Frequency":"5","HMP ID":"HMDB00767","LMP ID":""},{"Metabolite":"Queuosine","Annotations":"Queuosine [ C17 H23 N5 O7, overall=68.20, db=68.20, CAS ID=57072-36-3, METLIN ID=62373, HMP ID=HMDB11596 ]","CAS Number":"57072-36-3","ChEBI ID":"","Compound Name":"Queuosine","Ionization mode":"+","Mass":"409.1603","Retention Time":"3.0558002","Score":"68.2","KEGG ID":"","MS1 Composite Spectrum":"(410.1676, 12075.91)(411.1751, 2827.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N5 O7","Frequency":"5","HMP ID":"HMDB11596","LMP ID":""},{"Metabolite":"Ramifenazone","Annotations":"Ramifenazone [ C14 H19 N3 O, overall=67.32, db=67.32, CAS ID=3615-24-5, METLIN ID=44368 ]","CAS Number":"3615-24-5","ChEBI ID":"","Compound Name":"Ramifenazone","Ionization mode":"+","Mass":"245.1502","Retention Time":"0.934","Score":"67.32","KEGG ID":"","MS1 Composite Spectrum":"(268.1404, 7403.49)(269.15, 1728.47)(246.1573, 30796.21)(247.1627, 5979.13)(248.1628, 1955.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Rilmenidine","Annotations":"Rilmenidine [ C10 H16 N2 O, overall=91.47, db=91.47, CAS ID=54187-04-1, KEGG ID=C11120, METLIN ID=68861 ]","CAS Number":"54187-04-1","ChEBI ID":"","Compound Name":"Rilmenidine","Ionization mode":"+","Mass":"202.1072","Retention Time":"1.3158","Score":"91.47","KEGG ID":"C11120","MS1 Composite Spectrum":"(203.1146, 160204.95)(204.1195, 18729.82)(205.1198, 3980.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Risperidone -7.1718","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=96.28, db=96.28, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone -7.1718","Ionization mode":"-","Mass":"470.2323","Retention Time":"7.1718","Score":"96.28","KEGG ID":"C07238","MS1 Composite Spectrum":"(469.225, 57958.41)(470.2281, 16044.26)(471.2292, 3880.56)(472.2316, 941.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"5","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Risperidone -7.8268","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=80.61, db=80.61, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone -7.8268","Ionization mode":"-","Mass":"470.2321","Retention Time":"7.8268","Score":"80.61","KEGG ID":"C07238","MS1 Composite Spectrum":"(469.2249, 14577.37)(470.2288, 4010.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"5","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Rogioldiol A","Annotations":"Rogioldiol A [ C20 H33 Br O2, overall=43.59, db=43.59, METLIN ID=53720 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Rogioldiol A","Ionization mode":"-","Mass":"444.1839","Retention Time":"6.8904","Score":"43.59","KEGG ID":"","MS1 Composite Spectrum":"(443.1766, 10478.04)(444.1883, 3478.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 Br O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Saccharin","Annotations":"Saccharin [ C7 H5 N O3 S, overall=99.22, db=99.22, CAS ID=6381-61-9, KEGG ID=C12284, METLIN ID=43328 ]","CAS Number":"6381-61-9","ChEBI ID":"","Compound Name":"Saccharin","Ionization mode":"-","Mass":"182.9987","Retention Time":"3.7012","Score":"99.22","KEGG ID":"C12284","MS1 Composite Spectrum":"(181.9914, 23989.17)(182.9943, 2005.37)(183.9895, 1213.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 N O3 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"SB 218655","Annotations":"SB 218655 [ C17 H16 F N5, overall=51.58, db=51.58, CAS ID=165806-51-9, KEGG ID=C14316, METLIN ID=69961 ]","CAS Number":"165806-51-9","ChEBI ID":"","Compound Name":"SB 218655","Ionization mode":"+","Mass":"309.1412","Retention Time":"4.4472","Score":"51.58","KEGG ID":"C14316","MS1 Composite Spectrum":"(310.1485, 8879.4)(311.1535, 2497.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F N5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Ser His His -10.078199","Annotations":"Ser His His [ C15 H21 N7 O5, overall=69.26, db=69.26, METLIN ID=22669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser His His -10.078199","Ionization mode":"-","Mass":"379.1595","Retention Time":"10.078199","Score":"69.26","KEGG ID":"","MS1 Composite Spectrum":"(378.1522, 3051.07)(379.1549, 875.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N7 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ile-OH","Annotations":"Ser-Ile-OH [ C15 H20 N2 O7, overall=68.29, db=68.29, METLIN ID=65243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ile-OH","Ionization mode":"+","Mass":"357.154","Retention Time":"1.1372001","Score":"68.29","KEGG ID":"","MS1 Composite Spectrum":"(358.1612, 16585.11)(359.1652, 3532.51)(360.1642, 4878.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Sparfloxacin","Annotations":"Sparfloxacin [ C19 H22 F2 N4 O3, overall=77.44, db=77.44, CAS ID=110871-86-8, KEGG ID=C07662, METLIN ID=66707 ]","CAS Number":"110871-86-8","ChEBI ID":"","Compound Name":"Sparfloxacin","Ionization mode":"+","Mass":"392.1657","Retention Time":"3.661","Score":"77.44","KEGG ID":"C07662","MS1 Composite Spectrum":"(393.1737, 9933.71)(394.1768, 2824.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 F2 N4 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Spectinomycin","Annotations":"Spectinomycin [ C14 H24 N2 O7, overall=63.44, db=63.44, CAS ID=1695-77-8, KEGG ID=C02078, METLIN ID=2476 ]","CAS Number":"1695-77-8","ChEBI ID":"","Compound Name":"Spectinomycin","Ionization mode":"+","Mass":"332.1584","Retention Time":"1.3845999","Score":"63.44","KEGG ID":"C02078","MS1 Composite Spectrum":"(333.1657, 27585.54)(334.1663, 7303.78)(335.1654, 3358.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N2 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Spectinomycin -9.6622","Annotations":"Spectinomycin [ C14 H24 N2 O7, overall=46.68, db=46.68, CAS ID=1695-77-8, KEGG ID=C02078, METLIN ID=2476 ]","CAS Number":"1695-77-8","ChEBI ID":"","Compound Name":"Spectinomycin -9.6622","Ionization mode":"-","Mass":"332.1585","Retention Time":"9.6622","Score":"46.68","KEGG ID":"C02078","MS1 Composite Spectrum":"(331.1519, 1472.03)(377.1571, 1477.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N2 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Sunitinib","Annotations":"Sunitinib [ C22 H27 F N4 O2, overall=91.40, db=91.40, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ]","CAS Number":"341031-54-7","ChEBI ID":"","Compound Name":"Sunitinib","Ionization mode":"-","Mass":"444.2164","Retention Time":"7.1956","Score":"91.4","KEGG ID":"D06402","MS1 Composite Spectrum":"(443.2091, 14066.94)(444.213, 3539.4)(445.2133, 1182.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 F N4 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Teniposide","Annotations":"Teniposide [ C32 H32 O13 S, overall=54.99, db=54.99, CAS ID=29767-20-2, KEGG ID=C11153, METLIN ID=44406 ]","CAS Number":"29767-20-2","ChEBI ID":"","Compound Name":"Teniposide","Ionization mode":"-","Mass":"656.1536","Retention Time":"10.4126","Score":"54.99","KEGG ID":"C11153","MS1 Composite Spectrum":"(655.1463, 3020.02)(656.1491, 956.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H32 O13 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Terbacil","Annotations":"Terbacil [ C9 H13 Cl N2 O2, overall=44.17, db=44.17, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ]","CAS Number":"5902-51-2","ChEBI ID":"","Compound Name":"Terbacil","Ionization mode":"+","Mass":"216.0655","Retention Time":"1.3598","Score":"44.17","KEGG ID":"C10963","MS1 Composite Spectrum":"(217.0705, 5302.7)(218.0671, 2002.2)(234.0995, 5887.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Terbinafine metabolite","Annotations":"Terbinafine metabolite [ C19 H23 N O3, overall=76.49, db=76.49, CAS ID=, METLIN ID=2749 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Terbinafine metabolite","Ionization mode":"+","Mass":"335.1482","Retention Time":"4.014","Score":"76.49","KEGG ID":"","MS1 Composite Spectrum":"(336.1556, 21745.29)(337.161, 5082.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"THA +8.351199","Annotations":"THA [ C24 H36 O2, overall=99.06, db=99.06, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +8.351199","Ionization mode":"+","Mass":"356.2716","Retention Time":"8.351199","Score":"99.06","KEGG ID":"","MS1 Composite Spectrum":"(339.2681, 3591.93)(357.2794, 310799.1)(358.2826, 82212.21)(359.2847, 12207.54)(360.2863, 1529.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"5","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Thalsimine","Annotations":"Thalsimine [ C38 H40 N2 O7, overall=29.20, db=29.20, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ]","CAS Number":"5525-36-0","ChEBI ID":"","Compound Name":"Thalsimine","Ionization mode":"-","Mass":"636.2881","Retention Time":"9.2096","Score":"29.2","KEGG ID":"C09661","MS1 Composite Spectrum":"(635.2801, 2769.14)(636.2838, 1593.48)(681.2864, 5682.22)(682.2897, 2409.84)(683.3002, 2412.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H40 N2 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Thiacetazone","Annotations":"Thiacetazone [ C10 H12 N4 O S, overall=55.17, db=55.17, CAS ID=104-06-3, METLIN ID=2827 ]","CAS Number":"104-06-3","ChEBI ID":"","Compound Name":"Thiacetazone","Ionization mode":"+","Mass":"236.0752","Retention Time":"0.8974","Score":"55.17","KEGG ID":"","MS1 Composite Spectrum":"(259.0648, 39138.63)(260.0665, 3020.14)(495.1394, 5945.06)(237.0775, 3116.83)(254.106, 1239.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Triacetin +3.396","Annotations":"Triacetin [ C9 H14 O6, overall=42.51, db=42.51, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin +3.396","Ionization mode":"+","Mass":"218.0803","Retention Time":"3.396","Score":"42.51","KEGG ID":"","MS1 Composite Spectrum":"(241.0696, 3707.72)(219.0874, 4053.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"5","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Triacetin +3.8213997","Annotations":"Triacetin [ C9 H14 O6, overall=41.05, db=41.05, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin +3.8213997","Ionization mode":"+","Mass":"218.0805","Retention Time":"3.8213997","Score":"41.05","KEGG ID":"","MS1 Composite Spectrum":"(241.0695, 6658.07)(219.088, 6643.17)(236.1134, 6502.43)(237.123, 1650.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"5","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Triacetin -1.3842","Annotations":"Triacetin [ C9 H14 O6, overall=71.48, db=71.48, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin -1.3842","Ionization mode":"-","Mass":"218.0789","Retention Time":"1.3842","Score":"71.48","KEGG ID":"","MS1 Composite Spectrum":"(217.0715, 10732.63)(218.0723, 1607.44)(277.0906, 2306.82)(263.0768, 3681.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"5","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Tropolone","Annotations":"Tropolone [ C7 H6 O2, overall=87.00, db=87.00, CAS ID=533-75-5, KEGG ID=C15474, METLIN ID=70933 ]","CAS Number":"533-75-5","ChEBI ID":"","Compound Name":"Tropolone","Ionization mode":"-","Mass":"122.0368","Retention Time":"5.1866","Score":"87","KEGG ID":"C15474","MS1 Composite Spectrum":"(289.0743, 1113.1)(121.0295, 16613.76)(122.0331, 1518.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Tulobuterol +3.2038002","Annotations":"Tulobuterol [ C12 H18 Cl N O, overall=55.88, db=55.88, CAS ID=41570-61-0, KEGG ID=D02151, METLIN ID=44379 ]","CAS Number":"41570-61-0","ChEBI ID":"","Compound Name":"Tulobuterol +3.2038002","Ionization mode":"+","Mass":"249.0873","Retention Time":"3.2038002","Score":"55.88","KEGG ID":"D02151","MS1 Composite Spectrum":"(250.0956, 4849.55)(251.1037, 1935.0)(252.0964, 1583.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 Cl N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Asp Gln","Annotations":"Tyr Asp Gln [ C18 H24 N4 O8, overall=51.18, db=51.18, METLIN ID=21105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Asp Gln","Ionization mode":"+","Mass":"424.156","Retention Time":"1.4082","Score":"51.18","KEGG ID":"","MS1 Composite Spectrum":"(425.1619, 32010.59)(426.1679, 5621.79)(427.1756, 2588.42)(442.1908, 3154.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +4.0914","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=92.82, db=92.82, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +4.0914","Ionization mode":"+","Mass":"294.1584","Retention Time":"4.0914","Score":"92.82","KEGG ID":"","MS1 Composite Spectrum":"(317.148, 1574.97)(295.1657, 47727.71)(296.1697, 9393.18)(297.1719, 2882.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Pro","Annotations":"Tyr Tyr Pro [ C23 H27 N3 O6, overall=75.39, db=75.39, METLIN ID=23115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Pro","Ionization mode":"-","Mass":"441.189","Retention Time":"4.6489997","Score":"75.39","KEGG ID":"","MS1 Composite Spectrum":"(440.1809, 8811.94)(441.1854, 2168.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"UDP-4-keto-rhamnose","Annotations":"UDP-4-keto-rhamnose [ C15 H22 N2 O16 P2, overall=56.41, db=56.41, CAS ID=, KEGG ID=C17328, METLIN ID=63210 ]","CAS Number":"","ChEBI ID":"","Compound Name":"UDP-4-keto-rhamnose","Ionization mode":"-","Mass":"548.0486","Retention Time":"5.6033998","Score":"56.41","KEGG ID":"C17328","MS1 Composite Spectrum":"(547.0413, 8556.63)(548.043, 2544.37)(549.0419, 1104.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O16 P2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Undecylprodigiosin","Annotations":"Undecylprodigiosin [ C25 H35 N3 O, overall=71.34, db=71.34, CAS ID=52340-48-4, KEGG ID=C12023, METLIN ID=69260 ]","CAS Number":"52340-48-4","ChEBI ID":"","Compound Name":"Undecylprodigiosin","Ionization mode":"+","Mass":"415.2603","Retention Time":"5.7522","Score":"71.34","KEGG ID":"C12023","MS1 Composite Spectrum":"(416.2683, 310252.3)(417.2705, 37237.42)(418.2715, 1919.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asn Gly","Annotations":"Val Asn Gly [ C11 H20 N4 O5, overall=83.31, db=83.31, METLIN ID=15916 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asn Gly","Ionization mode":"+","Mass":"288.1435","Retention Time":"0.9924","Score":"83.31","KEGG ID":"","MS1 Composite Spectrum":"(289.151, 15597.13)(290.1526, 2891.56)(291.1524, 1215.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N4 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Val Gly Ile","Annotations":"Val Gly Ile [ C13 H25 N3 O4, overall=84.46, db=84.46, METLIN ID=21121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Gly Ile","Ionization mode":"+","Mass":"287.185","Retention Time":"3.021","Score":"84.46","KEGG ID":"","MS1 Composite Spectrum":"(288.1923, 15530.95)(289.1955, 2689.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu +4.3677998","Annotations":"Val Leu [ C11 H22 N2 O3, overall=84.19, db=84.19, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu +4.3677998","Ionization mode":"+","Mass":"230.1637","Retention Time":"4.3677998","Score":"84.19","KEGG ID":"","MS1 Composite Spectrum":"(253.1529, 2405.36)(231.1709, 48253.7)(232.1742, 7267.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys -1.0792","Annotations":"Val Lys [ C11 H23 N3 O3, overall=86.99, db=86.99, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys -1.0792","Ionization mode":"-","Mass":"245.1737","Retention Time":"1.0792","Score":"86.99","KEGG ID":"","MS1 Composite Spectrum":"(244.1665, 15617.7)(245.1692, 1968.35)(226.1558, 2506.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Velloquercetin -1.1242001","Annotations":"Velloquercetin [ C20 H16 O7, overall=66.66, db=66.66, Lipid ID=LMPK12112283, KEGG ID=C10194, METLIN ID=50699 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Velloquercetin -1.1242001","Ionization mode":"-","Mass":"368.0883","Retention Time":"1.1242001","Score":"66.66","KEGG ID":"C10194","MS1 Composite Spectrum":"(367.0811, 9284.86)(368.083, 1287.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O7","Frequency":"5","HMP ID":"","LMP ID":"LMPK12112283"},{"Metabolite":"Vindoline","Annotations":"Vindoline [ C25 H32 N2 O6, overall=97.54, db=97.54, CAS ID=2182-14-1, KEGG ID=C01626, METLIN ID=64330 ]","CAS Number":"2182-14-1","ChEBI ID":"","Compound Name":"Vindoline","Ionization mode":"+","Mass":"473.2529","Retention Time":"4.6342","Score":"97.54","KEGG ID":"C01626","MS1 Composite Spectrum":"(474.2602, 19039.76)(475.2631, 5422.77)(476.2644, 1455.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 N2 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"W123 -7.5248003","Annotations":"W123 [ C17 H26 N2 O3, overall=97.53, db=97.53, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 -7.5248003","Ionization mode":"-","Mass":"306.1933","Retention Time":"7.5248003","Score":"97.53","KEGG ID":"","MS1 Composite Spectrum":"(611.3794, 1479.16)(305.1863, 48691.58)(306.1893, 8954.37)(307.1919, 1133.49)(351.1912, 8498.18)(352.1947, 1758.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Yellow AB","Annotations":"Yellow AB [ C16 H13 N3, overall=47.50, db=47.50, CAS ID=85-84-7, KEGG ID=C19552, METLIN ID=73225 ]","CAS Number":"85-84-7","ChEBI ID":"","Compound Name":"Yellow AB","Ionization mode":"+","Mass":"247.1114","Retention Time":"1.622","Score":"47.5","KEGG ID":"C19552","MS1 Composite Spectrum":"(270.1, 6412.06)(248.1202, 3836.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Zinniol +5.5874","Annotations":"Zinniol [ C15 H22 O4, overall=85.30, db=85.30, CAS ID=17811-28-8, KEGG ID=C10840, METLIN ID=68621 ]","CAS Number":"17811-28-8","ChEBI ID":"","Compound Name":"Zinniol +5.5874","Ionization mode":"+","Mass":"266.1523","Retention Time":"5.5874","Score":"85.3","KEGG ID":"C10840","MS1 Composite Spectrum":"(249.1498, 5909.69)(250.1545, 1911.95)(267.1594, 9282.4)(268.163, 1663.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"ZK118182 isopropyl ester","Annotations":"ZK118182 isopropyl ester [ C23 H37 Cl O5, overall=57.81, db=57.81, CAS ID=154927-31-8, METLIN ID=64834 ]","CAS Number":"154927-31-8","ChEBI ID":"","Compound Name":"ZK118182 isopropyl ester","Ionization mode":"+","Mass":"428.2333","Retention Time":"10.626399","Score":"57.81","KEGG ID":"","MS1 Composite Spectrum":"(429.2403, 7614.63)(430.2443, 2259.97)(431.2527, 2426.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H37 Cl O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-AS 115","Annotations":"(-)-AS 115 [ C21 H32 F N O4, overall=47.28, db=47.28, METLIN ID=45507 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-AS 115","Ionization mode":"+","Mass":"381.236","Retention Time":"6.94","Score":"47.28","KEGG ID":"","MS1 Composite Spectrum":"(382.2424, 4669.72)(383.2395, 1763.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 F N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Hygroline","Annotations":"(-)-Hygroline [ C8 H17 N O, overall=87.91, db=87.91, CAS ID=496-47-9, KEGG ID=C10152, METLIN ID=68157 ]","CAS Number":"496-47-9","ChEBI ID":"","Compound Name":"(-)-Hygroline","Ionization mode":"+","Mass":"143.1311","Retention Time":"4.17975","Score":"87.91","KEGG ID":"C10152","MS1 Composite Spectrum":"(144.1383, 33396.48)(145.1415, 3187.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Salvisyriacolide","Annotations":"(-)-Salvisyriacolide [ C25 H40 O6, overall=40.81, db=40.81, METLIN ID=53744 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Salvisyriacolide","Ionization mode":"-","Mass":"436.2853","Retention Time":"9.7075","Score":"40.81","KEGG ID":"","MS1 Composite Spectrum":"(435.278, 23448.07)(436.2811, 6776.14)(437.289, 6770.73)(438.2925, 1665.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid +9.01525","Annotations":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid [ C20 H30 O3, overall=82.26, db=82.26, METLIN ID=53636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid +9.01525","Ionization mode":"+","Mass":"318.2198","Retention Time":"9.01525","Score":"82.26","KEGG ID":"","MS1 Composite Spectrum":"(301.2164, 15859.62)(302.2208, 3895.05)(319.2271, 16941.26)(320.2313, 4261.13)(321.2373, 1598.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin -6.5915","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=84.09, db=84.09, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -6.5915","Ionization mode":"-","Mass":"386.175","Retention Time":"6.5915","Score":"84.09","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1678, 12786.5)(386.1713, 2762.77)(387.172, 917.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Tephropurpurin","Annotations":"(+)-Tephropurpurin [ C24 H24 O7, overall=59.58, db=59.58, Lipid ID=LMPK12120211, METLIN ID=52015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Tephropurpurin","Ionization mode":"+","Mass":"424.1551","Retention Time":"1.6235001","Score":"59.58","KEGG ID":"","MS1 Composite Spectrum":"(425.1624, 42999.22)(426.1673, 7874.95)(427.174, 2749.57)(442.1908, 1443.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H24 O7","Frequency":"4","HMP ID":"","LMP ID":"LMPK12120211"},{"Metabolite":"(+)-trans-allethrin +4.78825","Annotations":"(+)-trans-allethrin [ C19 H26 O3, overall=73.00, db=73.00, METLIN ID=53289 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-trans-allethrin +4.78825","Ionization mode":"+","Mass":"324.169","Retention Time":"4.78825","Score":"73","KEGG ID":"","MS1 Composite Spectrum":"(307.1661, 5561.75)(308.1729, 3074.22)(325.1762, 11829.44)(326.1796, 3218.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(±)5-HETE +13.443001","Annotations":"(±)5-HETE [ C20 H32 O3, overall=47.44, db=47.44, Lipid ID=LMFA03060084, CAS ID=73307-52-5, METLIN ID=36336 ]","CAS Number":"73307-52-5","ChEBI ID":"","Compound Name":"(±)5-HETE +13.443001","Ionization mode":"+","Mass":"320.2346","Retention Time":"13.443001","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(343.2246, 2477.04)(663.4553, 1566.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O3","Frequency":"4","HMP ID":"","LMP ID":"LMFA03060084"},{"Metabolite":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester","Annotations":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=55.52, db=55.52, CAS ID=819850-13-0, METLIN ID=44983 ]","CAS Number":"819850-13-0","ChEBI ID":"","Compound Name":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester","Ionization mode":"+","Mass":"231.1152","Retention Time":"1.3322501","Score":"55.52","KEGG ID":"","MS1 Composite Spectrum":"(254.1041, 6222.4)(255.1032, 2531.93)(232.1211, 6813.23)(233.115, 1656.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.3352501","Annotations":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=60.77, db=60.77, CAS ID=819850-13-0, METLIN ID=44983 ]","CAS Number":"819850-13-0","ChEBI ID":"","Compound Name":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.3352501","Ionization mode":"+","Mass":"253.0987","Retention Time":"1.3352501","Score":"60.77","KEGG ID":"","MS1 Composite Spectrum":"(254.1045, 14756.12)(255.1044, 3312.35)(271.1312, 2799.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.19375","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.44, db=99.44, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.19375","Ionization mode":"+","Mass":"425.3141","Retention Time":"8.19375","Score":"99.44","KEGG ID":"","MS1 Composite Spectrum":"(426.3214, 50118.28)(427.3248, 12987.96)(428.3259, 2367.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.87875","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=92.46, db=92.46, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.87875","Ionization mode":"-","Mass":"408.2859","Retention Time":"6.87875","Score":"92.46","KEGG ID":"","MS1 Composite Spectrum":"(407.2786, 20138.91)(408.282, 5647.42)(409.285, 818.68)(453.2822, 776.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid","Annotations":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid [ C30 H44 O5, overall=54.87, db=54.87, Lipid ID=LMST04030214, METLIN ID=84902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid","Ionization mode":"+","Mass":"506.3037","Retention Time":"6.39175","Score":"54.87","KEGG ID":"","MS1 Composite Spectrum":"(507.3114, 8054.33)(508.3132, 1568.42)(509.3119, 2232.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O5","Frequency":"4","HMP ID":"","LMP ID":"LMST04030214"},{"Metabolite":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.8082504","Annotations":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=93.08, db=93.08, Lipid ID=LMPK12140130, METLIN ID=52620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.8082504","Ionization mode":"-","Mass":"330.1092","Retention Time":"5.8082504","Score":"93.08","KEGG ID":"","MS1 Composite Spectrum":"(329.1019, 21444.18)(330.1053, 5000.24)(331.1107, 874.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"4","HMP ID":"","LMP ID":"LMPK12140130"},{"Metabolite":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.953","Annotations":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=96.11, db=96.11, Lipid ID=LMPK12140130, METLIN ID=52620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.953","Ionization mode":"-","Mass":"330.1092","Retention Time":"6.953","Score":"96.11","KEGG ID":"","MS1 Composite Spectrum":"(329.102, 32435.39)(330.1055, 6945.14)(331.1092, 1127.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"4","HMP ID":"","LMP ID":"LMPK12140130"},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline +1.571","Annotations":"(2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=80.99, db=80.99, KEGG ID=C17366, METLIN ID=71640 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,5S)-trans-Carboxymethylproline +1.571","Ionization mode":"+","Mass":"173.0694","Retention Time":"1.571","Score":"80.99","KEGG ID":"C17366","MS1 Composite Spectrum":"(196.0596, 3057.97)(174.0769, 18063.29)(175.0801, 2022.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(5-Phenyl-1,2,4-triazol-3-yl)urea +3.0975","Annotations":"(5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=71.73, db=71.73, KEGG ID=C15383, METLIN ID=70853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(5-Phenyl-1,2,4-triazol-3-yl)urea +3.0975","Ionization mode":"+","Mass":"203.0805","Retention Time":"3.0975","Score":"71.73","KEGG ID":"C15383","MS1 Composite Spectrum":"(226.0704, 5725.25)(204.0876, 16578.07)(205.0977, 1661.03)(206.0935, 1495.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N5 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=84.86, db=84.86, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ]","CAS Number":"81135-57-1","ChEBI ID":"","Compound Name":"(E)-2-Butenyl-4-methyl-threonine","Ionization mode":"+","Mass":"187.1212","Retention Time":"3.1437502","Score":"84.86","KEGG ID":"C12029","MS1 Composite Spectrum":"(188.1285, 21784.87)(189.132, 2748.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-2-Hydroxybutane-1,2,4-tricarboxylate +0.885","Annotations":"(R)-2-Hydroxybutane-1,2,4-tricarboxylate [ C7 H10 O7, overall=77.80, db=77.80, CAS ID=, KEGG ID=C01251, METLIN ID=63241 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-2-Hydroxybutane-1,2,4-tricarboxylate +0.885","Ionization mode":"+","Mass":"206.044","Retention Time":"0.885","Score":"77.8","KEGG ID":"C01251","MS1 Composite Spectrum":"(207.0513, 30336.35)(208.0534, 2107.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-Lactate","Annotations":"(R)-Lactate [ C3 H6 O3, overall=73.77, db=73.77, CAS ID=10326-41-7, KEGG ID=C00256, METLIN ID=63226 ]","CAS Number":"10326-41-7","ChEBI ID":"","Compound Name":"(R)-Lactate","Ionization mode":"-","Mass":"90.0318","Retention Time":"0.94624996","Score":"73.77","KEGG ID":"C00256","MS1 Composite Spectrum":"(179.0557, 5033.11)(180.0599, 673.87)(225.0616, 4773.3)(226.0684, 1043.57)(89.0247, 3851.13)(71.014, 789.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-5-Deoxyindenestrol","Annotations":"(S)-5-Deoxyindenestrol [ C18 H18 O, overall=56.62, db=56.62, KEGG ID=C14544, METLIN ID=70143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-5-Deoxyindenestrol","Ionization mode":"+","Mass":"272.1166","Retention Time":"4.1447496","Score":"56.62","KEGG ID":"C14544","MS1 Composite Spectrum":"(273.1239, 5737.14)(274.129, 2235.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-aminobutyraldehyde +1.651","Annotations":"?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=69.11, db=69.11, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminobutyraldehyde +1.651","Ionization mode":"+","Mass":"216.1122","Retention Time":"1.651","Score":"69.11","KEGG ID":"C15700","MS1 Composite Spectrum":"(239.1038, 2115.81)(217.1199, 35801.4)(218.1217, 5683.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-aminobutyraldehyde +3.3745","Annotations":"?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=46.40, db=46.40, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminobutyraldehyde +3.3745","Ionization mode":"+","Mass":"216.1121","Retention Time":"3.3745","Score":"46.4","KEGG ID":"C15700","MS1 Composite Spectrum":"(239.1037, 2328.83)(217.1188, 5231.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +3.5725","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=74.13, db=74.13, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +3.5725","Ionization mode":"+","Mass":"179.0952","Retention Time":"3.5725","Score":"74.13","KEGG ID":"","MS1 Composite Spectrum":"(180.1025, 26109.0)(181.1032, 4191.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +4.7877502","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=98.09, db=98.09, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +4.7877502","Ionization mode":"+","Mass":"179.0951","Retention Time":"4.7877502","Score":"98.09","KEGG ID":"","MS1 Composite Spectrum":"(180.1024, 144336.64)(181.1058, 17077.64)(182.1112, 1811.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1(3)-glyceryl-PGH2","Annotations":"1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=16.66, db=16.66, Lipid ID=LMFA03010190, METLIN ID=36237 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1(3)-glyceryl-PGH2","Ionization mode":"+","Mass":"426.2598","Retention Time":"7.77475","Score":"16.66","KEGG ID":"","MS1 Composite Spectrum":"(449.2498, 2031.86)(427.2671, 29760.82)(428.2702, 7527.72)(429.2613, 27236.82)(430.2651, 7565.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O7","Frequency":"4","HMP ID":"","LMP ID":"LMFA03010190"},{"Metabolite":"1-(3-Aminopropyl)-4-aminobutanal","Annotations":"1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=99.27, db=99.27, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(3-Aminopropyl)-4-aminobutanal","Ionization mode":"+","Mass":"144.1265","Retention Time":"1.6217499","Score":"99.27","KEGG ID":"","MS1 Composite Spectrum":"(167.1161, 4424.29)(145.1338, 971989.7)(146.137, 86102.01)(147.1393, 5955.34)(289.2605, 14441.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O","Frequency":"4","HMP ID":"HMDB12135","LMP ID":""},{"Metabolite":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone","Annotations":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone [ C14 H19 N O3, overall=81.31, db=81.31, KEGG ID=C15032, METLIN ID=70526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone","Ionization mode":"+","Mass":"271.1173","Retention Time":"3.0755","Score":"81.31","KEGG ID":"C15032","MS1 Composite Spectrum":"(254.1147, 1420.06)(272.1246, 17353.57)(273.1285, 3018.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +0.93474996","Annotations":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone [ C14 H19 N O3, overall=75.91, db=75.91, KEGG ID=C15032, METLIN ID=70526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +0.93474996","Ionization mode":"+","Mass":"271.1172","Retention Time":"0.93474996","Score":"75.91","KEGG ID":"C15032","MS1 Composite Spectrum":"(272.1245, 35153.36)(273.1321, 5965.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide","Annotations":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=49.67, db=49.67, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide","Ionization mode":"+","Mass":"256.1066","Retention Time":"1.12475","Score":"49.67","KEGG ID":"C15497","MS1 Composite Spectrum":"(257.1139, 9451.36)(258.1118, 3158.18)(274.1415, 1890.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O5","Frequency":"4","HMP ID":"HMDB11648","LMP ID":""},{"Metabolite":"1,2-Epoxypropane +3.9447498","Annotations":"1,2-Epoxypropane [ C3 H6 O, overall=47.59, db=47.59, CAS ID=75-56-9, KEGG ID=C15508, METLIN ID=70953 ]","CAS Number":"75-56-9","ChEBI ID":"","Compound Name":"1,2-Epoxypropane +3.9447498","Ionization mode":"+","Mass":"58.0419","Retention Time":"3.9447498","Score":"47.59","KEGG ID":"C15508","MS1 Composite Spectrum":"(59.0492, 7444.97)(117.0911, 5054.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +3.7925003","Annotations":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] [ C12 H19 N O4, overall=85.81, db=85.81, CAS ID=10461-27-5, METLIN ID=1573 ]","CAS Number":"10461-27-5","ChEBI ID":"","Compound Name":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +3.7925003","Ionization mode":"+","Mass":"258.1583","Retention Time":"3.7925003","Score":"85.81","KEGG ID":"","MS1 Composite Spectrum":"(259.1655, 26522.16)(260.1691, 3936.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Di-(5Z,8Z,11Z,14Z,17Z-icosapentaenoyl)-2-hydroxy-sn-glycerol-d5","Annotations":"1,3-Di-(5Z,8Z,11Z,14Z,17Z-icosapentaenoyl)-2-hydroxy-sn-glycerol-d5 [ C43 H59 D5 O5, overall=45.37, db=45.37, Lipid 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3729.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O Si2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1,4-Dioxane","Annotations":"1,4-Dioxane [ C4 H8 O2, overall=86.34, db=86.34, CAS ID=123-91-1, KEGG ID=C14440, METLIN ID=70063 ]","CAS Number":"123-91-1","ChEBI ID":"","Compound Name":"1,4-Dioxane","Ionization mode":"-","Mass":"88.0526","Retention Time":"3.57025","Score":"86.34","KEGG ID":"C14440","MS1 Composite Spectrum":"(87.0453, 17173.04)(88.0485, 1092.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +3.724","Annotations":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=78.94, db=78.94, KEGG ID=C15089, METLIN ID=70582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +3.724","Ionization mode":"+","Mass":"273.1011","Retention Time":"3.724","Score":"78.94","KEGG ID":"C15089","MS1 Composite Spectrum":"(274.1083, 31361.0)(275.1124, 6189.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol -13.1095","Annotations":"1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol [ C33 H48 O3, overall=59.65, db=59.65, Lipid ID=LMST03020529, METLIN ID=42458 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol -13.1095","Ionization mode":"-","Mass":"492.3649","Retention Time":"13.1095","Score":"59.65","KEGG ID":"","MS1 Composite Spectrum":"(491.3572, 9394.51)(492.3603, 2969.53)(493.3577, 1311.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 O3","Frequency":"4","HMP ID":"","LMP ID":"LMST03020529"},{"Metabolite":"1001.2678@0.88899994","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1001.2678@0.88899994","Ionization mode":"-","Mass":"1001.2678","Retention Time":"0.88899994","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1000.2605, 3103.6)(1001.2713, 1669.86)(1002.2499, 3100.94)(1003.2717, 1494.15)(1004.2557, 3760.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1045.2365@0.892","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1045.2365@0.892","Ionization mode":"-","Mass":"1045.2365","Retention Time":"0.892","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1044.2291, 5094.73)(1045.2289, 1773.74)(1046.2269, 4313.19)(1047.2269, 1416.54)(1048.2242, 3052.15)(1090.2363, 1985.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1047.2349@0.892","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1047.2349@0.892","Ionization mode":"-","Mass":"1047.2349","Retention Time":"0.892","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1046.2333, 5529.65)(1047.2349, 1987.77)(1048.2335, 3891.06)(1049.2333, 1584.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1049.2327@0.89124995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1049.2327@0.89124995","Ionization mode":"-","Mass":"1049.2327","Retention Time":"0.89124995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1048.2253, 3996.27)(1049.2471, 1242.84)(1050.2273, 2580.7)(1051.2369, 892.47)(1052.2314, 2127.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1051.2362@0.89074993","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1051.2362@0.89074993","Ionization mode":"-","Mass":"1051.2362","Retention Time":"0.89074993","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1050.2303, 2594.69)(1051.2196, 1679.55)(1052.2264, 3207.11)(1053.2181, 1880.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1055.2439@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1055.2439@0.89","Ionization mode":"-","Mass":"1055.2439","Retention Time":"0.89","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1054.2366, 2098.23)(1055.2343, 1828.7)(1056.2323, 2269.23)(1057.2584, 1215.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1067.2299@0.88925","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1067.2299@0.88925","Ionization mode":"-","Mass":"1067.2299","Retention Time":"0.88925","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1066.2227, 3861.16)(1067.2261, 2562.69)(1068.2213, 3013.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1096.2142@0.88925","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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ID=67884 ]","CAS Number":"60410-89-1","ChEBI ID":"","Compound Name":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -6.8967495","Ionization mode":"-","Mass":"320.1978","Retention Time":"6.8967495","Score":"76.29","KEGG ID":"C09685","MS1 Composite Spectrum":"(319.1905, 7730.99)(320.1941, 2035.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"10-oxo-nonadecanoic acid","Annotations":"10-oxo-nonadecanoic acid [ C19 H36 O3, overall=52.25, db=52.25, Lipid ID=LMFA01060128, METLIN ID=74766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-oxo-nonadecanoic acid","Ionization mode":"+","Mass":"312.2663","Retention Time":"13.12125","Score":"52.25","KEGG ID":"","MS1 Composite Spectrum":"(313.2735, 7870.89)(314.2723, 2652.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O3","Frequency":"4","HMP ID":"","LMP ID":"LMFA01060128"},{"Metabolite":"1134.624@5.97825","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1134.624@5.97825","Ionization mode":"-","Mass":"1134.624","Retention Time":"5.97825","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1133.6167, 4925.72)(1134.6191, 2829.8)(1135.623, 983.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1153.1759@0.88975","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1153.1759@0.88975","Ionization mode":"-","Mass":"1153.1759","Retention Time":"0.88975","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1152.1746, 3883.01)(1153.1709, 3433.79)(1154.17, 3594.37)(1155.1709, 3293.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1154.1857@0.88925004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1154.1857@0.88925004","Ionization mode":"-","Mass":"1154.1857","Retention Time":"0.88925004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1153.1849, 1790.8)(1154.1774, 2305.9)(1155.1765, 1905.45)(1135.162, 1294.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1163.1628@0.8895","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1163.1628@0.8895","Ionization mode":"-","Mass":"1163.1628","Retention Time":"0.8895","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1162.1555, 3085.23)(1163.1578, 1881.0)(1164.1554, 2079.38)(1165.1547, 1648.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1178.651@6.0415","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1178.651@6.0415","Ionization mode":"-","Mass":"1178.651","Retention Time":"6.0415","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1177.6437, 5066.68)(1178.6467, 3109.34)(1179.6514, 1090.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +10.6095","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=59.73, db=59.73, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +10.6095","Ionization mode":"+","Mass":"363.2622","Retention Time":"10.6095","Score":"59.73","KEGG ID":"","MS1 Composite Spectrum":"(346.2589, 4869.19)(347.2602, 1735.15)(364.2696, 4401.47)(365.2727, 1575.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.44025","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=59.69, db=59.69, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.44025","Ionization mode":"+","Mass":"345.2531","Retention Time":"13.44025","Score":"59.69","KEGG ID":"","MS1 Composite Spectrum":"(346.2591, 4595.72)(347.262, 2114.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.443999","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=56.89, db=56.89, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.443999","Ionization mode":"+","Mass":"363.2629","Retention Time":"13.443999","Score":"56.89","KEGG ID":"","MS1 Composite Spectrum":"(346.259, 5235.29)(347.2604, 2167.9)(364.2691, 4155.68)(365.2721, 1826.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"11-Methyl-9Z,12-tridecadienyl acetate","Annotations":"11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=76.40, db=76.40, Lipid ID=LMFA05000328, METLIN ID=46279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Methyl-9Z,12-tridecadienyl acetate","Ionization mode":"+","Mass":"274.1892","Retention Time":"3.64","Score":"76.4","KEGG ID":"","MS1 Composite Spectrum":"(275.1965, 20238.95)(276.1998, 3283.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA05000328"},{"Metabolite":"11S-hydroxy-hexadecanoic acid -11.4225","Annotations":"11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=80.92, db=80.92, METLIN ID=35622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11S-hydroxy-hexadecanoic acid -11.4225","Ionization mode":"-","Mass":"272.2345","Retention Time":"11.4225","Score":"80.92","KEGG ID":"","MS1 Composite Spectrum":"(271.2271, 3588.44)(272.2302, 753.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1202.6019@6.9559994","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1202.6019@6.9559994","Ionization mode":"-","Mass":"1202.6019","Retention Time":"6.9559994","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1201.5948, 5467.0)(1202.5974, 4183.25)(1203.598, 3024.59)(1204.603, 1528.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1210.6638@6.94725","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1210.6638@6.94725","Ionization mode":"-","Mass":"1210.6638","Retention Time":"6.94725","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1209.6566, 4501.4)(1210.6594, 3283.15)(1211.6584, 1855.16)(1212.6512, 821.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1242.6014@6.9465003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1242.6014@6.9465003","Ionization mode":"-","Mass":"1242.6014","Retention Time":"6.9465003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1241.5941, 4651.0)(1242.5953, 3579.94)(1243.5995, 1918.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"125.9619@0.83500004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"125.9619@0.83500004","Ionization mode":"+","Mass":"125.9619","Retention Time":"0.83500004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(143.9954, 4195.83)(269.9569, 5438.49)(270.9547, 1907.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1264.5833@6.9475","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1264.5833@6.9475","Ionization mode":"-","Mass":"1264.5833","Retention Time":"6.9475","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1263.576, 4520.21)(1264.5797, 3647.78)(1265.5833, 1721.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1266.7028@6.155","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1266.7028@6.155","Ionization mode":"-","Mass":"1266.7028","Retention Time":"6.155","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1265.6956, 4602.97)(1266.6985, 2899.41)(1267.7008, 1324.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1310.7291@6.22075","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1310.7291@6.22075","Ionization mode":"-","Mass":"1310.7291","Retention Time":"6.22075","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1309.722, 4576.43)(1310.7257, 2822.77)(1311.7285, 1212.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1354.7542@6.2735","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1354.7542@6.2735","Ionization mode":"-","Mass":"1354.7542","Retention Time":"6.2735","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1353.7471, 3415.06)(1354.7512, 2430.75)(1355.755, 945.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1393.2526@7.85975","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1393.2526@7.85975","Ionization mode":"-","Mass":"1393.2526","Retention Time":"7.85975","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1392.2452, 2467.27)(1393.2465, 1215.52)(1394.2462, 668.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One","Annotations":"13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One [ C16 H20 O, overall=76.98, db=76.98, CAS ID=, METLIN ID=43709 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One","Ionization mode":"+","Mass":"250.1327","Retention Time":"3.757","Score":"76.98","KEGG ID":"","MS1 Composite Spectrum":"(251.1399, 9437.1)(252.1449, 2124.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"15(R),19(R)-hydroxy Prostaglandin F1?","Annotations":"15(R),19(R)-hydroxy Prostaglandin F1? [ C20 H36 O6, overall=46.88, db=46.88, METLIN ID=45620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15(R),19(R)-hydroxy Prostaglandin F1?","Ionization mode":"+","Mass":"372.2519","Retention Time":"12.014501","Score":"46.88","KEGG ID":"","MS1 Composite Spectrum":"(395.2399, 2838.76)(390.2855, 2151.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester +7.7815","Annotations":"15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=79.30, db=79.30, CAS ID=130273-87-9, METLIN ID=45718 ]","CAS Number":"130273-87-9","ChEBI ID":"","Compound Name":"15(R)-17-phenyl trinor PGF2? isopropyl ester +7.7815","Ionization mode":"+","Mass":"430.2696","Retention Time":"7.7815","Score":"79.3","KEGG ID":"","MS1 Composite Spectrum":"(453.2582, 2015.23)(431.277, 33015.05)(432.2804, 10105.57)(433.2784, 2713.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"157.9154@0.89175","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"157.9154@0.89175","Ionization mode":"+","Mass":"157.9154","Retention Time":"0.89175","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(180.9044, 6386.47)(338.8206, 7633.6)(158.9219, 1592.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"163.8462@1.0175","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"163.8462@1.0175","Ionization mode":"-","Mass":"163.8462","Retention Time":"1.0175","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(162.839, 96919.06)(163.8397, 2398.65)(164.8361, 32671.62)(165.8364, 930.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide -10.591","Annotations":"17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=51.65, db=51.65, METLIN ID=64707 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenoxy trinor PGF2? ethyl amide -10.591","Ionization mode":"-","Mass":"431.2641","Retention Time":"10.591","Score":"51.65","KEGG ID":"","MS1 Composite Spectrum":"(430.2608, 2820.43)(476.2611, 7874.67)(477.2664, 2371.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide -9.70775","Annotations":"17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=54.56, db=54.56, METLIN ID=64707 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenoxy trinor PGF2? ethyl amide -9.70775","Ionization mode":"-","Mass":"477.2685","Retention Time":"9.70775","Score":"54.56","KEGG ID":"","MS1 Composite Spectrum":"(476.2614, 5399.23)(477.266, 1616.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"19(R)-hydroxy-PGB2","Annotations":"19(R)-hydroxy-PGB2 [ C20 H30 O5, overall=93.40, db=93.40, Lipid ID=LMFA03010167, METLIN ID=36214 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19(R)-hydroxy-PGB2","Ionization mode":"+","Mass":"350.2094","Retention Time":"6.3075","Score":"93.4","KEGG ID":"","MS1 Composite Spectrum":"(333.2062, 1518.54)(351.2166, 19202.35)(352.2211, 4389.71)(353.2259, 1244.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O5","Frequency":"4","HMP ID":"","LMP ID":"LMFA03010167"},{"Metabolite":"191.116@0.98149997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"191.116@0.98149997","Ionization mode":"+","Mass":"191.116","Retention Time":"0.98149997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(192.1231, 14308.17)(193.125, 1863.32)(194.1181, 10003.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +1.509","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=87.27, db=87.27, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +1.509","Ionization mode":"+","Mass":"143.0948","Retention Time":"1.509","Score":"87.27","KEGG ID":"","MS1 Composite Spectrum":"(144.1022, 160719.2)(145.1055, 13196.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"4","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Epideacetylbowdensine +3.462","Annotations":"1-Epideacetylbowdensine [ C19 H23 N O6, overall=65.71, db=65.71, KEGG ID=C12169, METLIN ID=69339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Epideacetylbowdensine +3.462","Ionization mode":"+","Mass":"361.1532","Retention Time":"3.462","Score":"65.71","KEGG ID":"C12169","MS1 Composite Spectrum":"(362.1605, 9827.62)(363.1644, 2878.19)(364.1554, 1768.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1-O-Methyl-myo-inositol","Annotations":"1-O-Methyl-myo-inositol [ C7 H14 O6, overall=44.79, db=44.79, CAS ID=, KEGG ID=C03659, METLIN ID=63285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-O-Methyl-myo-inositol","Ionization mode":"+","Mass":"194.0784","Retention Time":"1.00675","Score":"44.79","KEGG ID":"C03659","MS1 Composite Spectrum":"(217.068, 9972.95)(195.0801, 9921.23)(196.0777, 3213.17)(212.1121, 10423.75)(389.1596, 2693.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1-Pyrroline","Annotations":"1-Pyrroline [ C4 H7 N, overall=87.93, db=87.93, CAS ID=5724-81-2, KEGG ID=C15668, METLIN ID=71009 ]","CAS Number":"5724-81-2","ChEBI ID":"","Compound Name":"1-Pyrroline","Ionization mode":"+","Mass":"69.0576","Retention Time":"1.045","Score":"87.93","KEGG ID":"C15668","MS1 Composite Spectrum":"(70.065, 48090.55)(71.0682, 2290.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid -2.18775","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=97.14, db=97.14, CAS ID=4432-31-9, METLIN ID=44696 ]","CAS Number":"4432-31-9","ChEBI ID":"","Compound Name":"2-(N-morpholino)ethanesulfonic acid -2.18775","Ionization mode":"-","Mass":"255.0772","Retention Time":"2.18775","Score":"97.14","KEGG ID":"","MS1 Composite Spectrum":"(254.0699, 38906.36)(255.0729, 4697.07)(256.069, 1975.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate","Annotations":"2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate [ C22 H24 O4, overall=52.32, db=52.32, KEGG ID=C15055, METLIN ID=70549 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate","Ionization mode":"+","Mass":"352.1702","Retention Time":"3.4175","Score":"52.32","KEGG ID":"C15055","MS1 Composite Spectrum":"(353.1775, 4641.63)(354.1739, 479.19)(355.1746, 1460.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,6,8,10-dodecapentaenal +1.08825","Annotations":"2,4,6,8,10-dodecapentaenal [ C12 H14 O, overall=36.41, db=36.41, Lipid ID=LMFA06000073, METLIN ID=75350 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,6,8,10-dodecapentaenal +1.08825","Ionization mode":"+","Mass":"174.1029","Retention Time":"1.08825","Score":"36.41","KEGG ID":"","MS1 Composite Spectrum":"(157.0973, 10975.92)(197.0905, 1545.22)(175.1102, 43020.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O","Frequency":"4","HMP ID":"","LMP ID":"LMFA06000073"},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +3.1782498","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=71.72, db=71.72, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +3.1782498","Ionization mode":"+","Mass":"220.096","Retention Time":"3.1782498","Score":"71.72","KEGG ID":"","MS1 Composite Spectrum":"(203.092, 4597.9)(243.0856, 10679.05)(221.1028, 8838.34)(238.1297, 26384.27)(239.1358, 4712.41)(441.1985, 2196.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid","Annotations":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid [ C18 H29 N O6, overall=54.47, db=54.47, CAS ID=109791-17-5, METLIN ID=1357 ]","CAS Number":"109791-17-5","ChEBI ID":"","Compound Name":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid","Ionization mode":"+","Mass":"372.226","Retention Time":"13.440499","Score":"54.47","KEGG ID":"","MS1 Composite Spectrum":"(373.2333, 4617.93)(374.2329, 1636.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H29 N O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"20?-Dihydroprednisolone +10.292999","Annotations":"20?-Dihydroprednisolone [ C21 H30 O5, overall=47.62, db=47.62, CAS ID=2299-46-9, METLIN ID=2069 ]","CAS Number":"2299-46-9","ChEBI ID":"","Compound Name":"20?-Dihydroprednisolone +10.292999","Ionization mode":"+","Mass":"340.2245","Retention Time":"10.292999","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(323.2186, 1955.8)(363.2166, 2394.13)(341.2319, 1823.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"20-Dihydrodexamethasone -8.57475","Annotations":"20-Dihydrodexamethasone [ C22 H31 F O5, overall=94.48, db=94.48, CAS ID=55879-48-6, METLIN ID=614 ]","CAS Number":"55879-48-6","ChEBI ID":"","Compound Name":"20-Dihydrodexamethasone -8.57475","Ionization mode":"-","Mass":"454.2375","Retention Time":"8.57475","Score":"94.48","KEGG ID":"","MS1 Composite Spectrum":"(453.23, 61440.57)(454.2329, 15726.32)(455.2329, 4779.03)(456.2326, 829.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 F O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"223.8761@0.88475","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"223.8761@0.88475","Ionization mode":"-","Mass":"223.8761","Retention Time":"0.88475","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(446.7499, 1903.64)(222.8678, 5356.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"295.8099@0.8855","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"295.8099@0.8855","Ionization mode":"-","Mass":"295.8099","Retention Time":"0.8855","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(650.6313, 7611.99)(651.6441, 1574.08)(652.6223, 3125.43)(294.8046, 6857.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.9409999","Annotations":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid [ C7 H13 N O5, overall=47.00, db=47.00, CAS ID=, KEGG ID=C16850, METLIN ID=63567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.9409999","Ionization mode":"+","Mass":"209.0906","Retention Time":"0.9409999","Score":"47","KEGG ID":"C16850","MS1 Composite Spectrum":"(192.087, 5262.27)(210.098, 3370.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate +2.9795","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=82.30, db=82.30, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate +2.9795","Ionization mode":"+","Mass":"145.0744","Retention Time":"2.9795","Score":"82.3","KEGG ID":"C05825","MS1 Composite Spectrum":"(168.0643, 2932.13)(146.0817, 12594.42)(147.0842, 1280.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate +1.17475","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=42.74, db=42.74, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate +1.17475","Ionization mode":"+","Mass":"162.0537","Retention Time":"1.17475","Score":"42.74","KEGG ID":"C03979","MS1 Composite Spectrum":"(185.043, 15346.24)(163.0604, 2525.81)(180.0874, 7680.04)(325.1144, 1460.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate -1.619","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=47.28, db=47.28, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate -1.619","Ionization mode":"-","Mass":"162.053","Retention Time":"1.619","Score":"47.28","KEGG ID":"C03979","MS1 Composite Spectrum":"(323.0978, 3265.04)(324.1008, 638.45)(161.0453, 6291.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine -1.38975","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=43.58, db=43.58, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine -1.38975","Ionization mode":"-","Mass":"228.0751","Retention Time":"1.38975","Score":"43.58","KEGG ID":"C00526","MS1 Composite Spectrum":"(515.1618, 2530.12)(227.0665, 2015.57)(273.0738, 4453.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol","Annotations":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=85.19, db=85.19, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ]","CAS Number":"40778-16-3","ChEBI ID":"","Compound Name":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol","Ionization mode":"+","Mass":"167.1064","Retention Time":"1.86275","Score":"85.19","KEGG ID":"C10916","MS1 Composite Spectrum":"(168.1137, 24235.53)(169.1161, 2815.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.3945","Annotations":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=69.58, db=69.58, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ]","CAS Number":"40778-16-3","ChEBI ID":"","Compound Name":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.3945","Ionization mode":"+","Mass":"167.1062","Retention Time":"1.3945","Score":"69.58","KEGG ID":"C10916","MS1 Composite Spectrum":"(168.1135, 19261.51)(169.1098, 756.72)(185.1372, 2191.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2E,8E-Undecadiene-4,6-diynoic acid +1.1215","Annotations":"2E,8E-Undecadiene-4,6-diynoic acid [ C11 H10 O2, overall=40.46, db=40.46, Lipid ID=LMFA01030751, METLIN ID=74341 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,8E-Undecadiene-4,6-diynoic acid +1.1215","Ionization mode":"+","Mass":"174.0667","Retention Time":"1.1215","Score":"40.46","KEGG ID":"","MS1 Composite Spectrum":"(197.0561, 7623.88)(175.0725, 5290.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA01030751"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=84.85, db=84.85, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate","Ionization mode":"-","Mass":"228.0629","Retention Time":"1.38625","Score":"84.85","KEGG ID":"C06581","MS1 Composite Spectrum":"(227.0571, 3226.77)(228.0577, 1018.07)(287.0768, 71704.49)(288.0804, 9972.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.41425","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=83.00, db=83.00, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.41425","Ionization mode":"-","Mass":"228.0633","Retention Time":"3.41425","Score":"83","KEGG ID":"C06581","MS1 Composite Spectrum":"(227.0558, 10065.53)(228.0588, 1426.45)(273.0601, 819.19)(209.0448, 953.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate","Annotations":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate [ C12 H11 N O4, overall=56.52, db=56.52, KEGG ID=C08062, METLIN ID=66796 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate","Ionization mode":"+","Mass":"250.0962","Retention Time":"1.189","Score":"56.52","KEGG ID":"C08062","MS1 Composite Spectrum":"(251.1035, 10495.01)(252.1043, 3154.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Keto-3-deoxyoctonate (KDO)","Annotations":"2-Keto-3-deoxyoctonate (KDO) [ C8 H14 O8, overall=39.01, db=39.01, CAS ID=, METLIN ID=4143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Keto-3-deoxyoctonate (KDO)","Ionization mode":"+","Mass":"238.068","Retention Time":"1.0002501","Score":"39.01","KEGG ID":"","MS1 Composite Spectrum":"(261.0566, 4182.24)(256.1016, 3256.94)(257.1102, 1918.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-3-oxo-propanoic acid","Annotations":"2-methyl-3-oxo-propanoic acid [ C4 H6 O3, overall=47.32, db=47.32, Lipid ID=LMFA01060193, METLIN ID=74801, HMP ID=HMDB01172 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-3-oxo-propanoic acid","Ionization mode":"-","Mass":"102.0319","Retention Time":"1.387","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(203.0587, 2192.27)(263.0769, 2764.87)(249.06, 2425.47)(101.0255, 1168.7)(161.0458, 3437.0)(147.0301, 26712.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O3","Frequency":"4","HMP ID":"HMDB01172","LMP ID":"LMFA01060193"},{"Metabolite":"2-Naphthylalanine","Annotations":"2-Naphthylalanine [ C13 H13 N O2, overall=63.26, db=63.26, CAS ID=58438-03-2, METLIN ID=1387 ]","CAS Number":"58438-03-2","ChEBI ID":"","Compound Name":"2-Naphthylalanine","Ionization mode":"+","Mass":"215.0954","Retention Time":"3.9627502","Score":"63.26","KEGG ID":"","MS1 Composite Spectrum":"(216.1034, 11131.05)(217.1067, 2458.74)(218.1024, 1764.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-(3,4-Dihydroxyphenyl)pyruvate","Annotations":"3-(3,4-Dihydroxyphenyl)pyruvate [ C9 H8 O5, overall=74.11, db=74.11, CAS ID=, KEGG ID=C04045, METLIN ID=63507 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(3,4-Dihydroxyphenyl)pyruvate","Ionization mode":"+","Mass":"218.0196","Retention Time":"0.93874997","Score":"74.11","KEGG ID":"C04045","MS1 Composite Spectrum":"(219.0272, 68683.41)(220.0311, 4826.0)(221.0264, 6036.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-(N-Nitrosomethylamino)propionitrile","Annotations":"3-(N-Nitrosomethylamino)propionitrile [ C4 H7 N3 O, overall=46.21, db=46.21, CAS ID=60153-49-3, KEGG ID=C19280, METLIN ID=72998 ]","CAS Number":"60153-49-3","ChEBI ID":"","Compound Name":"3-(N-Nitrosomethylamino)propionitrile","Ionization mode":"+","Mass":"113.059","Retention Time":"1.049","Score":"46.21","KEGG ID":"C19280","MS1 Composite Spectrum":"(136.0484, 33020.26)(137.0515, 2201.6)(249.1088, 7717.23)(114.0662, 225548.17)(115.0717, 10889.25)(244.1552, 1582.23)(227.1264, 282619.47)(228.1372, 30757.75)(229.1311, 33494.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N3 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.9282503","Annotations":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=78.01, db=78.01, METLIN ID=42939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.9282503","Ionization mode":"-","Mass":"400.227","Retention Time":"7.9282503","Score":"78.01","KEGG ID":"","MS1 Composite Spectrum":"(399.2197, 10135.2)(400.2231, 2676.12)(401.2174, 1048.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.4415","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=57.90, db=57.90, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.4415","Ionization mode":"+","Mass":"390.277","Retention Time":"13.4415","Score":"57.9","KEGG ID":"C11637","MS1 Composite Spectrum":"(391.2843, 4768.83)(392.2892, 2361.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +7.7832503","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=88.73, db=88.73, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +7.7832503","Ionization mode":"+","Mass":"390.2765","Retention Time":"7.7832503","Score":"88.73","KEGG ID":"C11637","MS1 Composite Spectrum":"(391.2853, 28176.89)(392.2886, 7663.53)(393.2836, 2064.68)(408.3076, 6245.01)(781.561, 9737.05)(782.5642, 5356.65)(783.5691, 1730.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.556749","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=71.15, db=71.15, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.556749","Ionization mode":"-","Mass":"390.2756","Retention Time":"9.556749","Score":"71.15","KEGG ID":"C11637","MS1 Composite Spectrum":"(389.2682, 4213.77)(390.2719, 1365.88)(435.274, 1991.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -8.99525","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=95.42, db=95.42, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -8.99525","Ionization mode":"-","Mass":"392.2912","Retention Time":"8.99525","Score":"95.42","KEGG ID":"","MS1 Composite Spectrum":"(783.5749, 881.6)(391.2841, 31018.59)(392.2874, 8495.2)(393.2908, 1382.17)(437.2892, 15255.49)(438.2934, 4463.13)(439.2947, 871.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid","Annotations":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=74.27, db=74.27, METLIN ID=43065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid","Ionization mode":"+","Mass":"465.3449","Retention Time":"10.017","Score":"74.27","KEGG ID":"","MS1 Composite Spectrum":"(466.353, 5238.02)(467.3568, 1889.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.87575","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=81.35, db=81.35, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.87575","Ionization mode":"+","Mass":"406.2718","Retention Time":"7.87575","Score":"81.35","KEGG ID":"","MS1 Composite Spectrum":"(389.2688, 12405.5)(390.2725, 3152.05)(391.2796, 2492.27)(429.2619, 5792.94)(430.2653, 1937.46)(835.532, 8609.65)(836.5351, 4582.89)(837.5424, 5665.6)(838.5502, 2308.31)(407.2795, 9021.25)(408.2825, 3023.12)(424.3057, 34237.4)(425.3092, 9765.88)(813.5495, 4881.83)(814.5516, 2724.47)(815.5648, 3780.35)(816.5687, 1620.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.462999","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=99.52, db=99.52, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.462999","Ionization mode":"+","Mass":"406.272","Retention Time":"8.462999","Score":"99.52","KEGG ID":"","MS1 Composite Spectrum":"(389.2685, 16839.85)(390.2716, 4763.96)(429.2611, 54277.85)(430.2648, 15910.01)(431.2673, 2620.09)(835.5328, 27782.29)(836.5356, 13731.94)(837.5403, 4600.12)(407.2794, 134996.9)(408.2823, 36623.13)(409.2853, 6276.07)(830.5773, 5105.26)(831.5807, 2778.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +10.62175","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=78.50, db=78.50, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +10.62175","Ionization mode":"+","Mass":"372.2663","Retention Time":"10.62175","Score":"78.5","KEGG ID":"","MS1 Composite Spectrum":"(355.2626, 13607.15)(356.2666, 4570.02)(373.274, 14471.51)(374.2778, 4492.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.8745","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=62.43, db=62.43, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.8745","Ionization mode":"+","Mass":"372.2659","Retention Time":"7.8745","Score":"62.43","KEGG ID":"","MS1 Composite Spectrum":"(355.2616, 3597.41)(373.2736, 6260.94)(374.2767, 1986.53)(375.2849, 2225.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-?-hydroxyandrost-5-en-17-one sulfate","Annotations":"3-?-hydroxyandrost-5-en-17-one sulfate [ C19 H28 O5 S, overall=94.33, db=94.33, CAS ID=, METLIN ID=4095 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-?-hydroxyandrost-5-en-17-one sulfate","Ionization mode":"-","Mass":"414.17","Retention Time":"6.1192503","Score":"94.33","KEGG ID":"","MS1 Composite Spectrum":"(413.1627, 177379.55)(414.166, 40104.97)(415.1637, 10583.34)(416.1651, 2291.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"327.1343@1.3975","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"327.1343@1.3975","Ionization mode":"+","Mass":"327.1343","Retention Time":"1.3975","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(328.1435, 3803.48)(329.1379, 1798.69)(345.167, 4757.41)(346.1661, 2084.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"391.7139@0.89274997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"391.7139@0.89274997","Ionization mode":"-","Mass":"391.7139","Retention Time":"0.89274997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(782.4158, 4199.62)(783.4151, 3177.11)(784.4122, 2794.46)(390.7086, 6707.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-Amino-L-Tyrosine +4.00475","Annotations":"3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=30.38, db=30.38, CAS ID=23279-22-3, METLIN ID=44711 ]","CAS Number":"23279-22-3","ChEBI ID":"","Compound Name":"3-Amino-L-Tyrosine +4.00475","Ionization mode":"+","Mass":"196.0832","Retention Time":"4.00475","Score":"30.38","KEGG ID":"","MS1 Composite Spectrum":"(219.0749, 1608.63)(197.0902, 7604.59)(198.083, 1532.49)(199.0951, 2539.72)(393.1721, 1402.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate","Annotations":"3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=66.50, db=66.50, Lipid ID=LMST05020022, METLIN ID=57974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3b,16a-Dihydroxyandrostenone sulfate","Ionization mode":"-","Mass":"384.1597","Retention Time":"6.2265","Score":"66.5","KEGG ID":"","MS1 Composite Spectrum":"(383.1524, 3476.18)(384.1548, 1116.66)(385.1634, 778.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05020022"},{"Metabolite":"3-Deoxyguanosine -3.082","Annotations":"3-Deoxyguanosine [ C10 H13 N5 O4, overall=85.61, db=85.61, CAS ID=3608-58-0, METLIN ID=4149 ]","CAS Number":"3608-58-0","ChEBI ID":"","Compound Name":"3-Deoxyguanosine -3.082","Ionization mode":"-","Mass":"267.0967","Retention Time":"3.082","Score":"85.61","KEGG ID":"","MS1 Composite Spectrum":"(266.0894, 11510.57)(267.0929, 1509.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3E-tetradecenoic acid","Annotations":"3E-tetradecenoic acid [ C14 H26 O2, overall=74.25, db=74.25, METLIN ID=34911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3E-tetradecenoic acid","Ionization mode":"+","Mass":"248.176","Retention Time":"10.161","Score":"74.25","KEGG ID":"","MS1 Composite Spectrum":"(249.1832, 7941.22)(250.1861, 1809.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-4H-pyrid-4-one","Annotations":"3-Hydroxy-4H-pyrid-4-one [ C5 H5 N O2, overall=21.34, db=21.34, CAS ID=1121-23-9, KEGG ID=C03927, METLIN ID=66081 ]","CAS Number":"1121-23-9","ChEBI ID":"","Compound Name":"3-Hydroxy-4H-pyrid-4-one","Ionization mode":"+","Mass":"111.0299","Retention Time":"0.92824996","Score":"21.34","KEGG ID":"C03927","MS1 Composite Spectrum":"(134.0189, 8006.95)(112.0376, 4520.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-OPC4-CoA","Annotations":"3-Hydroxy-OPC4-CoA [ C35 H56 N7 O19 P3 S, overall=51.55, db=51.55, CAS ID=, KEGG ID=C16337, METLIN ID=63353 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxy-OPC4-CoA","Ionization mode":"-","Mass":"1003.258","Retention Time":"0.8905","Score":"51.55","KEGG ID":"C16337","MS1 Composite Spectrum":"(1002.2507, 3861.54)(1003.2584, 2161.85)(1004.2518, 3056.12)(1005.2685, 1698.27)(1006.2614, 2289.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H56 N7 O19 P3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol +4.49325","Annotations":"3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol [ C20 H24 O2, overall=85.04, db=85.04, KEGG ID=C15063, METLIN ID=70557 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol +4.49325","Ionization mode":"+","Mass":"318.1583","Retention Time":"4.49325","Score":"85.04","KEGG ID":"C15063","MS1 Composite Spectrum":"(319.1656, 25456.27)(320.1688, 6142.03)(321.1755, 2070.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-adipic acid +4.7","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=85.47, db=85.47, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid +4.7","Ionization mode":"+","Mass":"160.074","Retention Time":"4.7","Score":"85.47","KEGG ID":"","MS1 Composite Spectrum":"(183.0632, 19374.76)(184.0667, 1846.1)(161.0814, 4817.84)(178.1081, 4745.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"4","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3-Methylorsellinic Acid","Annotations":"3-Methylorsellinic Acid [ C9 H10 O4, overall=59.08, db=59.08, CAS ID=4707-46-4, METLIN ID=43818 ]","CAS Number":"4707-46-4","ChEBI ID":"","Compound Name":"3-Methylorsellinic Acid","Ionization mode":"+","Mass":"177.103","Retention Time":"1.3975","Score":"59.08","KEGG ID":"","MS1 Composite Spectrum":"(200.0934, 13335.84)(201.0924, 2458.47)(178.1065, 10865.23)(179.1174, 4223.46)(180.0969, 5792.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol","Annotations":"3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol [ C40 H68 O15, overall=43.22, db=43.22, Lipid ID=LMST01080071, METLIN ID=84222 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol","Ionization mode":"+","Mass":"788.4497","Retention Time":"0.9005","Score":"43.22","KEGG ID":"","MS1 Composite Spectrum":"(811.4298, 3308.48)(812.4117, 3022.23)(813.4277, 3086.29)(789.4611, 6949.52)(806.4823, 5923.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H68 O15","Frequency":"4","HMP ID":"","LMP ID":"LMST01080071"},{"Metabolite":"3-O-Methylrimiterol +1.7082499","Annotations":"3-O-Methylrimiterol [ C13 H19 N O3, overall=88.33, db=88.33, CAS ID=32459-45-3, METLIN ID=2336 ]","CAS Number":"32459-45-3","ChEBI ID":"","Compound Name":"3-O-Methylrimiterol +1.7082499","Ionization mode":"+","Mass":"259.1175","Retention Time":"1.7082499","Score":"88.33","KEGG ID":"","MS1 Composite Spectrum":"(260.1248, 114086.94)(261.1302, 14516.33)(262.1301, 5189.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-Oxo-5alpha-cholan-24-oic Acid","Annotations":"3-Oxo-5alpha-cholan-24-oic Acid [ C24 H38 O3, overall=83.66, db=83.66, Lipid ID=LMST04010128, METLIN ID=84442 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxo-5alpha-cholan-24-oic Acid","Ionization mode":"+","Mass":"374.2804","Retention Time":"7.875","Score":"83.66","KEGG ID":"","MS1 Composite Spectrum":"(357.2786, 15370.16)(358.2821, 4125.44)(397.2688, 2611.58)(375.2876, 2201.82)(392.3156, 4726.01)(393.3203, 1464.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"4","HMP ID":"","LMP ID":"LMST04010128"},{"Metabolite":"3-Oxo-5alpha-cholan-24-oic Acid -12.094251","Annotations":"3-Oxo-5alpha-cholan-24-oic Acid [ C24 H38 O3, overall=54.41, db=54.41, Lipid ID=LMST04010128, METLIN ID=84442 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxo-5alpha-cholan-24-oic Acid -12.094251","Ionization mode":"-","Mass":"374.2802","Retention Time":"12.094251","Score":"54.41","KEGG ID":"","MS1 Composite Spectrum":"(373.273, 3676.37)(374.2775, 1482.88)(375.2753, 910.48)(419.278, 1890.08)(420.2821, 993.29)(421.2788, 1074.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"4","HMP ID":"","LMP ID":"LMST04010128"},{"Metabolite":"3-oxo-nonanoic acid +3.24375","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=85.59, db=85.59, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +3.24375","Ionization mode":"+","Mass":"189.1371","Retention Time":"3.24375","Score":"85.59","KEGG ID":"","MS1 Composite Spectrum":"(172.1336, 3138.0)(190.1443, 17704.64)(191.1476, 2032.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid +6.401","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=47.55, db=47.55, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +6.401","Ionization mode":"+","Mass":"172.1103","Retention Time":"6.401","Score":"47.55","KEGG ID":"","MS1 Composite Spectrum":"(367.2099, 1728.51)(173.1179, 2453.9)(362.2536, 2848.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-(1-piperazinyl)-1H-Indole +1.6235","Annotations":"4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=43.76, db=43.76, CAS ID=255714-24-0, METLIN ID=44966 ]","CAS Number":"255714-24-0","ChEBI ID":"","Compound Name":"4-(1-piperazinyl)-1H-Indole +1.6235","Ionization mode":"+","Mass":"200.1191","Retention Time":"1.6235","Score":"43.76","KEGG ID":"","MS1 Composite Spectrum":"(223.1089, 62523.56)(201.1251, 3106.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol","Annotations":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol [ C11 H16 O3, overall=84.48, db=84.48, CAS ID=64111-03-1, METLIN ID=1266 ]","CAS Number":"64111-03-1","ChEBI ID":"","Compound Name":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol","Ionization 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Composite Spectrum":"(848.3944, 3204.65)(849.3793, 1742.55)(850.3877, 4786.77)(851.382, 3359.24)(852.3815, 6511.17)(400.6909, 12388.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"450.7733@5.9245","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"450.7733@5.9245","Ionization mode":"+","Mass":"450.7733","Retention Time":"5.9245","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(451.7808, 66383.0)(452.7834, 10211.77)(902.5527, 35343.13)(903.556, 15973.42)(904.5597, 4996.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"459.7889@5.923","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"459.7889@5.923","Ionization mode":"+","Mass":"459.7889","Retention Time":"5.923","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(460.7961, 629093.25)(461.7988, 50082.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP 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5173.24)(382.1617, 2243.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-Pyridoxic acid","Annotations":"4-Pyridoxic acid [ C8 H9 N O4, overall=72.86, db=72.86, CAS ID=82-82-6, KEGG ID=C00847, METLIN ID=239, HMP ID=HMDB00017 ]","CAS Number":"82-82-6","ChEBI ID":"","Compound Name":"4-Pyridoxic acid","Ionization mode":"+","Mass":"183.056","Retention Time":"1.181","Score":"72.86","KEGG ID":"C00847","MS1 Composite Spectrum":"(184.0619, 17914.29)(185.0658, 2155.2)(201.0891, 1631.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O4","Frequency":"4","HMP ID":"HMDB00017","LMP ID":""},{"Metabolite":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone -4.33625","Annotations":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone [ C18 H18 O8, overall=71.21, db=71.21, Lipid ID=LMPK12140637, METLIN ID=53114 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone -4.33625","Ionization 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ID":"","LMP ID":""},{"Metabolite":"517.9034@0.82974994","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"517.9034@0.82974994","Ionization mode":"-","Mass":"517.9034","Retention Time":"0.82974994","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(516.896, 6244.87)(517.898, 3425.88)(518.8938, 3568.12)(519.8973, 1035.9)(520.8924, 920.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"521.6103@0.89525","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"521.6103@0.89525","Ionization mode":"-","Mass":"521.6103","Retention Time":"0.89525","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1088.2184, 2379.26)(1089.2251, 1406.38)(1090.2228, 1884.66)(520.6029, 21371.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"525.6039@0.89274997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"525.6039@0.89274997","Ionization 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30290.98)(532.8286, 3672.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"547.8416@6.212","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"547.8416@6.212","Ionization mode":"+","Mass":"547.8416","Retention Time":"6.212","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(548.8489, 259673.0)(549.8515, 24012.24)(550.8444, 1851.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"552.8332@6.3955","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"552.8332@6.3955","Ionization mode":"+","Mass":"552.8332","Retention Time":"6.3955","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(553.8405, 21846.17)(554.8406, 3132.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"556.6744@6.5225","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"556.6744@6.5225","Ionization 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1332.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"591.7051@0.8915","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"591.7051@0.8915","Ionization mode":"+","Mass":"591.7051","Retention Time":"0.8915","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(574.7054, 7343.99)(592.7109, 7359.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"595.5426@0.89225006","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"595.5426@0.89225006","Ionization mode":"-","Mass":"595.5426","Retention Time":"0.89225006","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1236.0851, 1548.44)(594.5416, 6263.17)(595.5619, 2483.76)(596.5509, 5351.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"595.6709@0.883","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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Number":"320-67-2","ChEBI ID":"","Compound Name":"5-Azacytidine","Ionization mode":"+","Mass":"261.105","Retention Time":"3.3017497","Score":"56.24","KEGG ID":"","MS1 Composite Spectrum":"(262.1124, 16069.32)(263.1144, 3013.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"5'-Deoxy-5'-fluoroadenosine +1.396","Annotations":"5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=82.37, db=82.37, KEGG ID=C19766, METLIN ID=73343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5'-Deoxy-5'-fluoroadenosine +1.396","Ionization mode":"+","Mass":"247.1075","Retention Time":"1.396","Score":"82.37","KEGG ID":"C19766","MS1 Composite Spectrum":"(270.0986, 14496.87)(271.1009, 1991.78)(248.1155, 11646.94)(249.1165, 2831.7)(495.2197, 2978.99)(496.2074, 1220.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 F N5 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.4015","Annotations":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=77.60, db=77.60, Lipid ID=LMFA01050262, METLIN ID=74626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.4015","Ionization mode":"+","Mass":"142.0636","Retention Time":"1.4015","Score":"77.6","KEGG ID":"","MS1 Composite Spectrum":"(143.0708, 67020.53)(144.075, 8298.48)(160.0995, 7753.76)(161.0968, 1509.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O3","Frequency":"4","HMP ID":"","LMP ID":"LMFA01050262"},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.3979998","Annotations":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=84.97, db=84.97, Lipid ID=LMFA01050262, METLIN ID=74626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.3979998","Ionization 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O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"9,12-dioxo-dodecanoic acid -9.11975","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=83.99, db=83.99, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid -9.11975","Ionization mode":"-","Mass":"228.1358","Retention Time":"9.11975","Score":"83.99","KEGG ID":"","MS1 Composite Spectrum":"(227.1285, 18265.48)(228.1319, 2942.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"4","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"925.332@0.89100003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"925.332@0.89100003","Ionization mode":"-","Mass":"925.332","Retention Time":"0.89100003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(924.3247, 3283.52)(925.3309, 1665.57)(926.3195, 4710.98)(927.3185, 2060.67)(928.3153, 5202.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"967.3233@0.89125","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"967.3233@0.89125","Ionization mode":"-","Mass":"967.3233","Retention Time":"0.89125","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(966.316, 2876.76)(967.3312, 1658.0)(968.3087, 4662.34)(969.3115, 1883.99)(970.3021, 4832.67)(971.3255, 2089.28)(972.3068, 4387.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"973.8459@0.89199996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"973.8459@0.89199996","Ionization mode":"-","Mass":"973.8459","Retention Time":"0.89199996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(972.8416, 1044.2)(973.8259, 1085.04)(974.8179, 1560.57)(975.8131, 1511.21)(976.827, 1549.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"981.3102@0.89049995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"981.3102@0.89049995","Ionization mode":"-","Mass":"981.3102","Retention Time":"0.89049995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(980.3029, 3450.42)(981.3055, 3091.99)(982.2987, 4267.67)(983.3016, 2386.03)(984.2798, 6355.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"991.2793@0.89100003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"991.2793@0.89100003","Ionization mode":"-","Mass":"991.2793","Retention Time":"0.89100003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(990.272, 3576.11)(991.2819, 2008.42)(992.277, 3015.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"9-O-Demethyl-2alpha-hydroxyhomolycorine","Annotations":"9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=83.46, db=83.46, KEGG ID=C12239, METLIN ID=69386 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-O-Demethyl-2alpha-hydroxyhomolycorine","Ionization mode":"+","Mass":"334.1532","Retention Time":"4.645","Score":"83.46","KEGG ID":"C12239","MS1 Composite Spectrum":"(335.16, 31234.91)(336.1633, 8343.7)(337.1697, 2586.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"9Z,11-Dodecadien-1-ol","Annotations":"9Z,11-Dodecadien-1-ol [ C12 H22 O, overall=73.89, db=73.89, Lipid ID=LMFA05000157, METLIN ID=46108 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9Z,11-Dodecadien-1-ol","Ionization mode":"+","Mass":"204.1482","Retention Time":"0.95825005","Score":"73.89","KEGG ID":"","MS1 Composite Spectrum":"(187.1442, 2904.0)(205.1555, 16693.68)(206.1571, 2814.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O","Frequency":"4","HMP ID":"","LMP ID":"LMFA05000157"},{"Metabolite":"A 80987 +13.44675","Annotations":"A 80987 [ C37 H43 N5 O6, overall=55.70, db=55.70, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ]","CAS Number":"144141-97-9","ChEBI ID":"","Compound Name":"A 80987 +13.44675","Ionization mode":"+","Mass":"653.3243","Retention Time":"13.44675","Score":"55.7","KEGG ID":"C15661","MS1 Composite Spectrum":"(654.3316, 5229.92)(655.3353, 2459.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H43 N5 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Acetyleugenol","Annotations":"Acetyleugenol [ C12 H14 O3, overall=75.39, db=75.39, CAS ID=93-28-7, KEGG ID=C14567, METLIN ID=70162 ]","CAS Number":"93-28-7","ChEBI ID":"","Compound Name":"Acetyleugenol","Ionization mode":"+","Mass":"206.0956","Retention Time":"5.382","Score":"75.39","KEGG ID":"C14567","MS1 Composite Spectrum":"(189.0909, 2735.85)(207.1024, 13167.0)(208.1057, 2544.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylshikonin +5.8265","Annotations":"Acetylshikonin [ C18 H18 O6, overall=78.41, db=78.41, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin +5.8265","Ionization mode":"+","Mass":"330.1114","Retention Time":"5.8265","Score":"78.41","KEGG ID":"C17413","MS1 Composite Spectrum":"(353.0999, 18812.78)(354.1039, 4251.45)(348.145, 24444.92)(349.1494, 5497.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Acitretin +5.05025","Annotations":"Acitretin [ C21 H26 O3, overall=81.46, db=81.46, CAS ID=55079-83-9, METLIN ID=564 ]","CAS Number":"55079-83-9","ChEBI ID":"","Compound Name":"Acitretin +5.05025","Ionization mode":"+","Mass":"348.1688","Retention Time":"5.05025","Score":"81.46","KEGG ID":"","MS1 Composite Spectrum":"(349.1761, 14798.55)(350.1812, 3334.4)(351.1878, 1252.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Acremoauxin A","Annotations":"Acremoauxin A [ C16 H21 N O6, overall=78.92, db=78.92, CAS ID=125537-93-1, KEGG ID=C08468, METLIN ID=67000 ]","CAS Number":"125537-93-1","ChEBI ID":"","Compound Name":"Acremoauxin A","Ionization mode":"+","Mass":"340.1637","Retention Time":"4.3705","Score":"78.92","KEGG ID":"C08468","MS1 Composite Spectrum":"(341.1709, 24846.09)(342.1746, 5839.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Adenine","Annotations":"Adenine [ C5 H5 N5, overall=45.90, db=45.90, CAS ID=73-24-5, KEGG ID=C00147, METLIN ID=85, HMP ID=HMDB00034 ]","CAS Number":"73-24-5","ChEBI ID":"","Compound Name":"Adenine","Ionization mode":"+","Mass":"135.0549","Retention Time":"1.3987501","Score":"45.9","KEGG ID":"C00147","MS1 Composite Spectrum":"(136.0623, 7373.0)(288.1438, 5095.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N5","Frequency":"4","HMP ID":"HMDB00034","LMP ID":""},{"Metabolite":"Afrormosin 7-O-(6''-malonylglucoside)","Annotations":"Afrormosin 7-O-(6''-malonylglucoside) [ C26 H26 O13, overall=79.26, db=79.26, Lipid ID=LMPK12050099, METLIN ID=47616 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Afrormosin 7-O-(6''-malonylglucoside)","Ionization mode":"-","Mass":"546.1348","Retention Time":"3.6367502","Score":"79.26","KEGG ID":"","MS1 Composite Spectrum":"(545.1275, 36267.2)(546.1309, 7537.16)(547.1321, 1927.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 O13","Frequency":"4","HMP ID":"","LMP ID":"LMPK12050099"},{"Metabolite":"AG-370 +1.0009999","Annotations":"AG-370 [ C15 H9 N5, overall=61.37, db=61.37, CAS ID=134036-53-6, METLIN ID=45281 ]","CAS Number":"134036-53-6","ChEBI ID":"","Compound Name":"AG-370 +1.0009999","Ionization mode":"+","Mass":"276.1154","Retention Time":"1.0009999","Score":"61.37","KEGG ID":"","MS1 Composite Spectrum":"(277.1227, 10841.63)(278.1245, 1925.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H9 N5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ala Pro","Annotations":"Ala Ala Pro [ C11 H19 N3 O4, overall=64.68, db=64.68, METLIN ID=18414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ala Pro","Ionization mode":"+","Mass":"257.1381","Retention Time":"3.1885","Score":"64.68","KEGG ID":"","MS1 Composite Spectrum":"(240.1311, 2442.02)(280.1297, 2958.95)(258.1454, 7952.24)(259.1468, 1956.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Gly Leu +3.5762498","Annotations":"Ala Gly Leu [ C11 H21 N3 O4, overall=97.45, db=97.45, METLIN ID=22917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Gly Leu +3.5762498","Ionization mode":"+","Mass":"259.154","Retention Time":"3.5762498","Score":"97.45","KEGG ID":"","MS1 Composite Spectrum":"(242.1504, 9588.68)(282.1437, 8850.06)(283.1445, 2951.5)(260.1613, 176013.14)(261.1641, 23390.39)(262.1648, 3772.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Gly Leu +3.7154999","Annotations":"Ala Gly Leu [ C11 H21 N3 O4, overall=45.60, db=45.60, METLIN ID=22917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Gly Leu +3.7154999","Ionization mode":"+","Mass":"259.154","Retention Time":"3.7154999","Score":"45.6","KEGG ID":"","MS1 Composite Spectrum":"(242.1503, 4712.0)(282.1446, 6789.08)(260.1612, 58894.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=76.34, db=76.34, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil","Ionization mode":"-","Mass":"476.2734","Retention Time":"8.1987505","Score":"76.34","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2661, 8507.84)(476.2695, 2556.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"all-trans-Dehydroretinal +8.6905","Annotations":"all-trans-Dehydroretinal [ C20 H26 O, overall=67.07, db=67.07, Lipid ID=LMPR01090006, KEGG ID=C05918, METLIN ID=41502 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-Dehydroretinal +8.6905","Ionization mode":"+","Mass":"304.179","Retention Time":"8.6905","Score":"67.07","KEGG ID":"C05918","MS1 Composite Spectrum":"(305.1862, 6601.09)(306.1943, 1837.32)(307.1905, 905.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O","Frequency":"4","HMP ID":"","LMP ID":"LMPR01090006"},{"Metabolite":"alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol","Annotations":"alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol [ C18 H20 O4, overall=71.22, db=71.22, Lipid ID=LMPK13090022, KEGG ID=C14739, METLIN ID=53249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol","Ionization mode":"+","Mass":"300.133","Retention Time":"3.4134998","Score":"71.22","KEGG ID":"C14739","MS1 Composite Spectrum":"(323.122, 8109.76)(301.1403, 36089.25)(302.1447, 6303.6)(303.1488, 2028.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O4","Frequency":"4","HMP ID":"","LMP ID":"LMPK13090022"},{"Metabolite":"alpha-Allokainic acid","Annotations":"alpha-Allokainic acid [ C10 H15 N O4, overall=18.89, db=18.89, CAS ID=4071-39-0, KEGG ID=C17904, METLIN ID=71936 ]","CAS Number":"4071-39-0","ChEBI ID":"","Compound Name":"alpha-Allokainic acid","Ionization mode":"+","Mass":"213.1028","Retention Time":"1.2045","Score":"18.89","KEGG ID":"C17904","MS1 Composite Spectrum":"(214.1102, 28859.43)(215.1096, 5145.39)(216.0995, 19916.29)(217.1086, 1404.56)(218.1086, 905.34)(231.134, 1728.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Anhalonidine +3.82125","Annotations":"Anhalonidine [ C12 H17 N O3, overall=94.71, db=94.71, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +3.82125","Ionization mode":"+","Mass":"223.1214","Retention Time":"3.82125","Score":"94.71","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.1288, 61639.27)(225.132, 10505.13)(226.1345, 1763.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"A-Norpregn-3(5)-ene-2,20-dione +9.0645","Annotations":"A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=80.22, db=80.22, KEGG ID=C15263, METLIN ID=70740 ]","CAS Number":"","ChEBI ID":"","Compound Name":"A-Norpregn-3(5)-ene-2,20-dione +9.0645","Ionization mode":"+","Mass":"318.2194","Retention Time":"9.0645","Score":"80.22","KEGG ID":"C15263","MS1 Composite Spectrum":"(301.2165, 23176.94)(302.2218, 5160.22)(319.2275, 19780.21)(320.2327, 5435.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Arabinosylhypoxanthine +2.867","Annotations":"Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=82.86, db=82.86, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ]","CAS Number":"7013-16-3","ChEBI ID":"","Compound Name":"Arabinosylhypoxanthine +2.867","Ionization mode":"+","Mass":"268.0814","Retention Time":"2.867","Score":"82.86","KEGG ID":"","MS1 Composite Spectrum":"(291.0705, 6515.79)(269.0884, 13657.99)(270.0913, 2175.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"4","HMP ID":"HMDB03040","LMP ID":""},{"Metabolite":"Arg Pro Gly","Annotations":"Arg Pro Gly [ C13 H24 N6 O4, overall=65.75, db=65.75, METLIN ID=23292 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Pro Gly","Ionization mode":"+","Mass":"350.1674","Retention Time":"4.2427497","Score":"65.75","KEGG ID":"","MS1 Composite Spectrum":"(351.1746, 8322.26)(352.1795, 2227.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 N6 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Ser Asp","Annotations":"Arg Ser Asp [ C13 H24 N6 O7, overall=70.20, db=70.20, METLIN ID=19368 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Ser Asp","Ionization mode":"+","Mass":"376.171","Retention Time":"4.2255","Score":"70.2","KEGG ID":"","MS1 Composite Spectrum":"(377.1786, 5261.53)(378.1813, 1933.66)(379.1832, 1607.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 N6 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Argininic acid","Annotations":"Argininic acid [ C6 H13 N3 O3, overall=68.40, db=68.40, CAS ID=157-07-3, METLIN ID=58144, HMP ID=HMDB03148 ]","CAS Number":"157-07-3","ChEBI ID":"","Compound Name":"Argininic acid","Ionization mode":"+","Mass":"175.0965","Retention Time":"1.194","Score":"68.4","KEGG ID":"","MS1 Composite Spectrum":"(176.1034, 16599.37)(177.1046, 2706.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N3 O3","Frequency":"4","HMP ID":"HMDB03148","LMP ID":""},{"Metabolite":"Asp Ala His","Annotations":"Asp Ala His [ C13 H19 N5 O6, overall=82.22, db=82.22, METLIN ID=21847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Ala His","Ionization mode":"+","Mass":"341.1324","Retention Time":"0.92925","Score":"82.22","KEGG ID":"","MS1 Composite Spectrum":"(324.1304, 1518.21)(342.141, 12957.91)(343.1442, 2543.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Asp Phe","Annotations":"Asp Asp Phe [ C17 H21 N3 O8, overall=68.64, db=68.64, METLIN ID=22285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Asp Phe","Ionization mode":"-","Mass":"395.1315","Retention Time":"3.40675","Score":"68.64","KEGG ID":"","MS1 Composite Spectrum":"(394.1242, 7655.6)(395.1259, 1754.87)(396.1334, 1210.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N3 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Aspulvinone H","Annotations":"Aspulvinone H [ C27 H28 O5, overall=76.67, db=76.67, CAS ID=57744-69-1, KEGG ID=C02008, METLIN ID=65698 ]","CAS Number":"57744-69-1","ChEBI ID":"","Compound Name":"Aspulvinone H","Ionization mode":"-","Mass":"492.2152","Retention Time":"7.47","Score":"76.67","KEGG ID":"C02008","MS1 Composite Spectrum":"(491.2079, 3865.38)(492.2109, 1318.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A2a monosaccharide","Annotations":"Avermectin A2a monosaccharide [ C42 H64 O12, overall=33.69, db=33.69, CAS ID=, KEGG ID=C11974, METLIN ID=63694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A2a monosaccharide","Ionization mode":"-","Mass":"760.4373","Retention Time":"0.89125","Score":"33.69","KEGG ID":"C11974","MS1 Composite Spectrum":"(759.4285, 2876.08)(805.4343, 8390.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H64 O12","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=77.83, db=77.83, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline","Ionization mode":"+","Mass":"260.1528","Retention Time":"5.5492496","Score":"77.83","KEGG ID":"C10755","MS1 Composite Spectrum":"(261.1601, 8912.42)(262.1651, 1837.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Benzoylagmatine","Annotations":"Benzoylagmatine [ C12 H18 N4 O, overall=24.61, db=24.61, KEGG ID=C02253, METLIN ID=65739 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzoylagmatine","Ionization mode":"+","Mass":"234.1453","Retention Time":"6.526","Score":"24.61","KEGG ID":"C02253","MS1 Composite Spectrum":"(257.1381, 1183.41)(235.1533, 4526.34)(236.1562, 1631.44)(237.1461, 1238.74)(252.1784, 2875.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N4 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl benzoate","Annotations":"Benzyl benzoate [ C14 H12 O2, overall=95.58, db=95.58, CAS ID=120-51-4, KEGG ID=C12537, METLIN ID=1295 ]","CAS Number":"120-51-4","ChEBI ID":"","Compound Name":"Benzyl benzoate","Ionization mode":"+","Mass":"229.1111","Retention Time":"3.9445","Score":"95.58","KEGG ID":"C12537","MS1 Composite Spectrum":"(230.1184, 97845.51)(231.1217, 15778.2)(232.1251, 3137.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"beta-D-Apiose","Annotations":"beta-D-Apiose [ C5 H10 O5, overall=83.62, db=83.62, KEGG ID=C08346, METLIN ID=66924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"beta-D-Apiose","Ionization mode":"+","Mass":"167.0796","Retention Time":"0.99425","Score":"83.62","KEGG ID":"C08346","MS1 Composite Spectrum":"(150.0766, 8130.04)(168.0869, 31818.35)(169.0906, 2799.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Betaine aldehyde","Annotations":"Betaine aldehyde [ C5 H12 N O, overall=84.04, db=84.04, CAS ID=7418-61-3, KEGG ID=C00576, METLIN ID=278, HMP ID=HMDB01252 ]","CAS Number":"7418-61-3","ChEBI ID":"","Compound Name":"Betaine aldehyde","Ionization mode":"+","Mass":"101.0844","Retention Time":"1.09525","Score":"84.04","KEGG ID":"C00576","MS1 Composite Spectrum":"(124.0754, 2408.87)(102.0915, 36028.71)(103.0937, 1037.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O","Frequency":"4","HMP ID":"HMDB01252","LMP ID":""},{"Metabolite":"BILA 2185BS +6.944","Annotations":"BILA 2185BS [ C35 H46 N4 O4 S, overall=62.26, db=62.26, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ]","CAS Number":"154612-58-5","ChEBI ID":"","Compound Name":"BILA 2185BS +6.944","Ionization mode":"+","Mass":"618.3158","Retention Time":"6.944","Score":"62.26","KEGG ID":"C15657","MS1 Composite Spectrum":"(641.3085, 2459.09)(619.3293, 8929.64)(620.3324, 3521.18)(621.3425, 3746.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H46 N4 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Bromoxynil","Annotations":"Bromoxynil [ C7 H3 Br2 N O, overall=46.46, db=46.46, CAS ID=1689-84-5, KEGG ID=C04178, METLIN ID=66128 ]","CAS Number":"1689-84-5","ChEBI ID":"","Compound Name":"Bromoxynil","Ionization mode":"+","Mass":"274.8578","Retention Time":"0.89","Score":"46.46","KEGG ID":"C04178","MS1 Composite Spectrum":"(292.8915, 3158.55)(550.723, 3801.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H3 Br2 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Broussinol","Annotations":"Broussinol [ C20 H22 O4, overall=84.06, db=84.06, Lipid ID=LMPK12020005, METLIN ID=47221 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Broussinol","Ionization 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5272.54)(486.8159, 9182.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 O S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H Cl N O3 S4","Annotations":"[ C11 H Cl N O3 S4, overall=39.87, db=0.00, mfg=79.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H Cl N O3 S4","Ionization mode":"-","Mass":"357.8522","Retention Time":"0.88125","Score":"39.87","KEGG ID":"","MS1 Composite Spectrum":"(356.8449, 22466.49)(357.849, 1195.14)(358.8413, 8532.12)(402.8534, 833.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H Cl N O3 S4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H10 N7 O3","Annotations":"[ C11 H10 N7 O3, overall=37.23, db=0.00, mfg=74.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H10 N7 O3","Ionization mode":"-","Mass":"288.0839","Retention Time":"1.30325","Score":"37.23","KEGG ID":"","MS1 Composite Spectrum":"(287.0766, 4876.38)(288.0768, 918.45)(333.0751, 3075.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N7 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H17 N2 O2 S","Annotations":"[ C11 H17 N2 O2 S, overall=38.83, db=0.00, mfg=77.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H17 N2 O2 S","Ionization mode":"+","Mass":"241.0997","Retention Time":"0.96650004","Score":"38.83","KEGG ID":"","MS1 Composite Spectrum":"(224.0964, 54412.8)(225.1048, 9178.72)(226.107, 1888.93)(242.1071, 13713.77)(243.1088, 2152.54)(259.1302, 6852.58)(260.1249, 1653.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N2 O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H19 O2","Annotations":"[ C11 H19 O2, overall=42.17, db=0.00, mfg=84.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H19 O2","Ionization mode":"+","Mass":"183.1377","Retention Time":"5.50775","Score":"42.17","KEGG ID":"","MS1 Composite Spectrum":"(184.145, 58280.06)(185.1486, 7631.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H2 O4 S2 -0.78425","Annotations":"[ C11 H2 O4 S2, overall=44.84, db=0.00, mfg=89.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H2 O4 S2 -0.78425","Ionization mode":"-","Mass":"261.9386","Retention Time":"0.78425","Score":"44.84","KEGG ID":"","MS1 Composite Spectrum":"(260.9313, 3993.18)(306.9368, 23965.86)(307.9375, 3617.75)(308.9355, 3001.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H2 O4 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H20 N7","Annotations":"[ C11 H20 N7, overall=32.28, db=0.00, mfg=64.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H20 N7","Ionization mode":"+","Mass":"250.1783","Retention Time":"6.032","Score":"32.28","KEGG ID":"","MS1 Composite Spectrum":"(251.1862, 9404.97)(252.186, 2292.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H3 Cl O5 S3","Annotations":"[ C11 H3 Cl O5 S3, overall=29.85, db=0.00, mfg=59.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H3 Cl O5 S3","Ionization mode":"+","Mass":"345.882","Retention Time":"0.885","Score":"29.85","KEGG ID":"","MS1 Composite Spectrum":"(368.8721, 11692.06)(692.772, 7273.0)(693.7687, 2475.42)(694.7754, 6545.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H3 Cl O5 S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H30 N10 O6","Annotations":"[ C11 H30 N10 O6, overall=47.64, db=0.00, mfg=95.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H30 N10 O6","Ionization mode":"+","Mass":"398.2344","Retention Time":"5.7945004","Score":"47.64","KEGG ID":"","MS1 Composite Spectrum":"(399.247, 78351.29)(400.2499, 9581.94)(416.2683, 415601.25)(417.2708, 54367.0)(418.2723, 2358.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H30 N10 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H5 Cl2 N3 O3","Annotations":"[ C11 H5 Cl2 N3 O3, overall=43.37, db=0.00, mfg=86.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H5 Cl2 N3 O3","Ionization mode":"-","Mass":"296.9713","Retention Time":"3.42175","Score":"43.37","KEGG ID":"","MS1 Composite Spectrum":"(295.964, 8172.25)(296.9681, 647.39)(297.9612, 4476.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H5 Cl2 N3 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H7 Cl N O2 S4","Annotations":"[ C11 H7 Cl N O2 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H7 Cl N O2 S4","Ionization mode":"+","Mass":"347.9066","Retention Time":"0.88325","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(370.8973, 8850.9)(696.8169, 10174.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H7 Cl N O2 S4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H10 N11","Annotations":"[ C12 H10 N11, overall=43.41, db=0.00, mfg=86.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H10 N11","Ionization mode":"+","Mass":"308.1117","Retention Time":"1.6285","Score":"43.41","KEGG ID":"","MS1 Composite Spectrum":"(331.1017, 7065.09)(332.1036, 1220.9)(309.1167, 1424.33)(326.1445, 3968.91)(327.1528, 1682.11)(328.1532, 1433.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 N11","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H16 N10","Annotations":"[ C12 H16 N10, overall=36.04, db=0.00, mfg=72.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H16 N10","Ionization mode":"+","Mass":"300.1575","Retention Time":"5.08","Score":"36.04","KEGG ID":"","MS1 Composite Spectrum":"(323.1481, 4055.17)(301.1643, 5249.89)(302.1618, 1147.97)(318.1908, 7396.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H18 N6","Annotations":"[ C12 H18 N6, overall=42.90, db=0.00, mfg=85.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H18 N6","Ionization mode":"+","Mass":"246.1586","Retention Time":"1.6652501","Score":"42.9","KEGG ID":"","MS1 Composite Spectrum":"(229.1554, 9401.68)(230.1562, 2349.51)(269.1481, 2139.0)(247.1659, 30089.31)(248.1684, 4536.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H20 N O4","Annotations":"[ C12 H20 N O4, overall=44.92, db=0.00, mfg=89.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H20 N O4","Ionization mode":"+","Mass":"242.1387","Retention Time":"1.05575","Score":"44.92","KEGG ID":"","MS1 Composite Spectrum":"(265.1285, 11286.66)(266.1307, 2624.96)(243.1459, 146049.06)(244.1522, 20258.61)(245.1598, 3173.4)(260.1708, 1150.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H21 N2 O3","Annotations":"[ C12 H21 N2 O3, overall=42.80, db=0.00, mfg=85.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H21 N2 O3","Ionization mode":"+","Mass":"241.1548","Retention Time":"1.20525","Score":"42.8","KEGG ID":"","MS1 Composite Spectrum":"(242.1621, 278040.78)(243.1646, 40268.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H Cl3 N O3","Annotations":"[ C13 H Cl3 N O3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H Cl3 N O3","Ionization mode":"-","Mass":"323.901","Retention Time":"0.87399995","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(706.8103, 8152.16)(322.8949, 7312.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H Cl3 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H11 N5 +3.9494998","Annotations":"[ C13 H11 N5, overall=43.29, db=0.00, mfg=86.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H11 N5 +3.9494998","Ionization mode":"+","Mass":"237.1013","Retention 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10575.84)(228.1964, 21248.33)(229.1995, 3687.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H27 N3 O2","Annotations":"[ C13 H27 N3 O2, overall=42.67, db=0.00, mfg=85.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H27 N3 O2","Ionization mode":"+","Mass":"257.211","Retention Time":"3.764","Score":"42.67","KEGG ID":"","MS1 Composite Spectrum":"(258.2183, 43994.96)(259.2211, 6941.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H27 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H3 Cl O12 S5","Annotations":"[ C13 H3 Cl O12 S5, overall=34.87, db=0.00, mfg=69.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H3 Cl O12 S5","Ionization mode":"-","Mass":"545.7931","Retention Time":"0.911","Score":"34.87","KEGG ID":"","MS1 Composite Spectrum":"(544.7855, 3673.97)(545.7854, 1346.16)(546.7817, 1962.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H3 Cl O12 S5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H4 N2 O12 S2","Annotations":"[ C13 H4 N2 O12 S2, overall=39.81, db=0.00, mfg=79.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H4 N2 O12 S2","Ionization mode":"+","Mass":"443.9219","Retention Time":"0.877","Score":"39.81","KEGG ID":"","MS1 Composite Spectrum":"(444.9286, 34256.14)(445.9304, 2454.34)(446.9269, 2231.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H4 N2 O12 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H13 N7 O4 S3","Annotations":"[ C14 H13 N7 O4 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H13 N7 O4 S3","Ionization mode":"-","Mass":"439.0183","Retention Time":"5.0295","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(438.0118, 2100.08)(484.0157, 4807.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N7 O4 S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H25 N5 O4","Annotations":"[ C14 H25 N5 O4, overall=38.76, db=0.00, mfg=77.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H25 N5 O4","Ionization mode":"+","Mass":"327.1906","Retention Time":"3.14225","Score":"38.76","KEGG ID":"","MS1 Composite Spectrum":"(328.1979, 17242.02)(329.1984, 3618.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N5 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H3 Cl3 N3 O13 S3","Annotations":"[ C14 H3 Cl3 N3 O13 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H3 Cl3 N3 O13 S3","Ionization mode":"+","Mass":"621.789","Retention Time":"0.88425","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(604.7861, 11366.83)(622.795, 9098.67)(623.8038, 2471.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H3 Cl3 N3 O13 S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H34 N6 O","Annotations":"[ C14 H34 N6 O, overall=23.76, db=0.00, mfg=47.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 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mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 N2 O3 S4","Ionization mode":"+","Mass":"277.8957","Retention Time":"0.88600004","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(300.884, 9324.45)(556.8004, 7367.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 N2 O3 S4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 N2 O4 S5","Annotations":"[ C6 H2 N2 O4 S5, overall=23.73, db=0.00, mfg=47.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 N2 O4 S5","Ionization mode":"+","Mass":"325.8623","Retention Time":"0.889","Score":"23.73","KEGG ID":"","MS1 Composite Spectrum":"(348.8508, 13386.38)(652.7264, 6421.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 N2 O4 S5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C-6 NBD-dihydro-Ceramide","Annotations":"C-6 NBD-dihydro-Ceramide [ C30 H51 N5 O6, overall=38.01, db=38.01, CAS ID=114301-95-0, METLIN ID=44979 ]","CAS Number":"114301-95-0","ChEBI ID":"","Compound 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Composite Spectrum":"(297.8222, 10060.43)(298.8133, 2271.93)(299.8199, 6179.42)(357.8384, 5028.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H Cl2 O S4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H14 N2 O2","Annotations":"[ C7 H14 N2 O2, overall=21.15, db=0.00, mfg=42.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H14 N2 O2","Ionization mode":"+","Mass":"158.1073","Retention Time":"1.3905001","Score":"21.15","KEGG ID":"","MS1 Composite Spectrum":"(181.0975, 8918.89)(159.1138, 14451.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H15 N2 O2 S","Annotations":"[ C7 H15 N2 O2 S, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H15 N2 O2 S","Ionization mode":"+","Mass":"191.0824","Retention Time":"1.001","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(174.0813, 11101.2)(214.0745, 13482.51)(192.0883, 7435.04)(193.0895, 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mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H20 N6 O4 S","Ionization mode":"+","Mass":"284.1262","Retention Time":"6.6400003","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(267.1225, 1939.91)(307.1159, 4609.25)(285.1336, 4737.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H20 N6 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 Cl2 O S5","Annotations":"[ C8 Cl2 O S5, overall=22.54, db=0.00, mfg=45.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 Cl2 O S5","Ionization mode":"-","Mass":"341.7868","Retention Time":"0.88600004","Score":"22.54","KEGG ID":"","MS1 Composite Spectrum":"(682.5646, 2228.49)(340.7819, 3582.53)(386.7902, 1387.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 Cl2 O S5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H Cl N O8 S5","Annotations":"[ C8 H Cl N O8 S5, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H Cl N O8 S5","Ionization 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16385.67)(368.2284, 5103.69)(173.1292, 4615.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H17 N O3 +1.42625","Annotations":"[ C8 H17 N O3, overall=38.44, db=0.00, mfg=76.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H17 N O3 +1.42625","Ionization mode":"+","Mass":"175.121","Retention Time":"1.42625","Score":"38.44","KEGG ID":"","MS1 Composite Spectrum":"(158.1178, 1810.77)(198.1143, 4746.06)(176.1283, 10205.52)(177.1319, 1589.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H18 Cl N4 O2","Annotations":"[ C8 H18 Cl N4 O2, overall=23.76, db=0.00, mfg=47.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H18 Cl N4 O2","Ionization mode":"-","Mass":"237.1127","Retention Time":"9.884001","Score":"23.76","KEGG ID":"","MS1 Composite Spectrum":"(519.2259, 1570.41)(520.228, 864.17)(236.1047, 2258.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 Cl N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 Cl2 N","Annotations":"[ C8 H2 Cl2 N, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 Cl2 N","Ionization mode":"+","Mass":"181.9563","Retention Time":"0.83924997","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(182.9634, 4677.17)(199.9902, 3580.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 Cl2 N","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H3 N2 O2","Annotations":"[ C8 H3 N2 O2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H3 N2 O2","Ionization mode":"-","Mass":"159.0192","Retention Time":"0.96125","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(317.0302, 4766.03)(158.0121, 44127.69)(218.0312, 21411.14)(204.0176, 102823.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H3 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14 N4 O2 +1.7967501","Annotations":"[ C9 H14 N4 O2, overall=30.33, db=0.00, mfg=60.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14 N4 O2 +1.7967501","Ionization mode":"+","Mass":"210.1109","Retention Time":"1.7967501","Score":"30.33","KEGG ID":"","MS1 Composite Spectrum":"(233.1005, 7881.76)(211.1189, 9576.79)(212.1169, 1905.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H18 O7","Annotations":"[ C9 H18 O7, overall=42.58, db=0.00, mfg=85.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H18 O7","Ionization mode":"+","Mass":"238.106","Retention Time":"1.5494999","Score":"42.58","KEGG ID":"","MS1 Composite Spectrum":"(261.0952, 93824.34)(262.0988, 14456.45)(499.2005, 2196.64)(239.1124, 1164.75)(256.1394, 30199.47)(257.1439, 5026.54)(258.1427, 1863.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H4 Cl2 N O S5","Annotations":"[ C9 H4 Cl2 N O S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H4 Cl2 N O S5","Ionization mode":"-","Mass":"371.8292","Retention Time":"0.88025","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(802.6685, 3430.25)(370.8222, 4412.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 Cl2 N O S5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Camptothecin","Annotations":"Camptothecin [ C20 H16 N2 O4, overall=55.04, db=55.04, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ]","CAS Number":"3/4/7689","ChEBI ID":"","Compound Name":"Camptothecin","Ionization mode":"+","Mass":"370.0942","Retention Time":"11.924251","Score":"55.04","KEGG ID":"C01897","MS1 Composite Spectrum":"(371.1019, 5644.6)(372.1016, 3024.65)(373.1012, 1708.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Capsaicin","Annotations":"Capsaicin [ C18 H27 N O3, overall=69.15, db=69.15, CAS ID=404-86-4, KEGG ID=C06866, METLIN ID=43476 ]","CAS Number":"404-86-4","ChEBI ID":"","Compound Name":"Capsaicin","Ionization mode":"+","Mass":"327.1796","Retention Time":"0.99450004","Score":"69.15","KEGG ID":"C06866","MS1 Composite Spectrum":"(328.1875, 12361.23)(329.189, 3325.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa +1.62","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=34.94, db=34.94, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa +1.62","Ionization mode":"+","Mass":"226.0973","Retention Time":"1.62","Score":"34.94","KEGG ID":"C07562","MS1 Composite Spectrum":"(227.1047, 8169.59)(244.131, 8978.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa +3.47725","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=82.20, db=82.20, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa +3.47725","Ionization mode":"+","Mass":"226.0963","Retention Time":"3.47725","Score":"82.2","KEGG ID":"C07562","MS1 Composite Spectrum":"(249.0866, 5291.72)(227.1034, 36156.68)(228.1082, 5895.47)(229.1082, 2223.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa -3.5249999","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=76.01, db=76.01, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa -3.5249999","Ionization mode":"-","Mass":"226.0949","Retention Time":"3.5249999","Score":"76.01","KEGG ID":"C07562","MS1 Composite Spectrum":"(225.0874, 5400.99)(226.0903, 966.18)(271.0928, 1007.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyprimaquine","Annotations":"Carboxyprimaquine [ C15 H18 N2 O3, overall=80.14, db=80.14, CAS ID=77229-68-6, METLIN ID=2082 ]","CAS Number":"77229-68-6","ChEBI ID":"","Compound Name":"Carboxyprimaquine","Ionization mode":"-","Mass":"320.1361","Retention Time":"5.9275002","Score":"80.14","KEGG ID":"","MS1 Composite Spectrum":"(319.1289, 9495.87)(320.1329, 1965.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyprimaquine +4.85325","Annotations":"Carboxyprimaquine [ C15 H18 N2 O3, overall=64.24, db=64.24, CAS ID=77229-68-6, METLIN ID=2082 ]","CAS Number":"77229-68-6","ChEBI ID":"","Compound Name":"Carboxyprimaquine +4.85325","Ionization mode":"+","Mass":"274.1323","Retention Time":"4.85325","Score":"64.24","KEGG ID":"","MS1 Composite Spectrum":"(275.1396, 13999.18)(276.1431, 4273.38)(292.166, 4919.08)(293.1717, 1166.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyprimaquine +5.09175","Annotations":"Carboxyprimaquine [ C15 H18 N2 O3, overall=68.03, db=68.03, CAS ID=77229-68-6, METLIN ID=2082 ]","CAS Number":"77229-68-6","ChEBI ID":"","Compound Name":"Carboxyprimaquine +5.09175","Ionization mode":"+","Mass":"274.1323","Retention Time":"5.09175","Score":"68.03","KEGG ID":"","MS1 Composite Spectrum":"(275.1399, 16115.0)(276.1427, 4428.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carmamycin A","Annotations":"Carmamycin A [ C25 H45 N3 O6 S, overall=42.80, db=42.80, METLIN ID=65481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Carmamycin A","Ionization mode":"+","Mass":"532.3335","Retention Time":"6.4602504","Score":"42.8","KEGG ID":"","MS1 Composite Spectrum":"(533.3407, 21990.46)(534.3441, 4131.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N3 O6 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carylophyllene Oxide","Annotations":"Carylophyllene Oxide [ C14 H22 O, overall=96.69, db=96.69, CAS ID=1139-30-6, METLIN ID=43972 ]","CAS Number":"1139-30-6","ChEBI ID":"","Compound Name":"Carylophyllene Oxide","Ionization mode":"+","Mass":"228.1486","Retention Time":"1.4065","Score":"96.69","KEGG ID":"","MS1 Composite Spectrum":"(229.1559, 752531.9)(230.1588, 96662.36)(231.1626, 10977.84)(232.1654, 1023.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cassaidine +10.614","Annotations":"Cassaidine [ C24 H41 N O4, overall=81.78, db=81.78, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ]","CAS Number":"26296-41-3","ChEBI ID":"","Compound Name":"Cassaidine +10.614","Ionization mode":"+","Mass":"407.3039","Retention Time":"10.614","Score":"81.78","KEGG ID":"C08669","MS1 Composite Spectrum":"(408.3112, 94412.63)(409.3144, 26631.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cassiaside B2","Annotations":"Cassiaside B2 [ C39 H52 O25, overall=64.89, db=64.89, KEGG ID=C17674, METLIN ID=71854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cassiaside B2","Ionization mode":"-","Mass":"980.2977","Retention Time":"0.89049995","Score":"64.89","KEGG ID":"C17674","MS1 Composite Spectrum":"(979.2904, 5172.35)(980.2937, 4864.35)(981.302, 3704.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H52 O25","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Castanospermine +1.397","Annotations":"Castanospermine [ C8 H15 N O4, overall=70.01, db=70.01, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ]","CAS Number":"79831-76-8","ChEBI ID":"","Compound Name":"Castanospermine +1.397","Ionization mode":"+","Mass":"167.1189","Retention Time":"1.397","Score":"70.01","KEGG ID":"C02256","MS1 Composite Spectrum":"(190.1094, 31987.95)(191.1121, 3469.75)(357.2248, 10108.36)(358.2281, 2103.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ceanothine B -7.763","Annotations":"Ceanothine B [ C29 H36 N4 O4, overall=88.35, db=88.35, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ]","CAS Number":"19471-43-3","ChEBI ID":"","Compound Name":"Ceanothine B -7.763","Ionization mode":"-","Mass":"504.274","Retention Time":"7.763","Score":"88.35","KEGG ID":"C10001","MS1 Composite Spectrum":"(503.2667, 5108.52)(504.2696, 1876.06)(505.2731, 750.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 N4 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Celastramycin A","Annotations":"Celastramycin A [ C17 H18 Cl3 N O3, overall=41.42, db=41.42, CAS ID=491600-94-3, METLIN ID=45553 ]","CAS Number":"491600-94-3","ChEBI ID":"","Compound Name":"Celastramycin A","Ionization mode":"-","Mass":"435.0436","Retention Time":"3.66475","Score":"41.42","KEGG ID":"","MS1 Composite Spectrum":"(434.0364, 4289.52)(435.0376, 1138.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 Cl3 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 -0.89000005","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=60.48, db=60.48, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 -0.89000005","Ionization mode":"-","Mass":"889.3636","Retention Time":"0.89000005","Score":"60.48","KEGG ID":"C15824","MS1 Composite Spectrum":"(888.3564, 3668.71)(889.3524, 2851.35)(890.3547, 4197.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -7.7619996","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=92.53, db=92.53, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -7.7619996","Ionization mode":"-","Mass":"472.2477","Retention Time":"7.7619996","Score":"92.53","KEGG ID":"","MS1 Composite Spectrum":"(471.2404, 63327.47)(472.2436, 17006.64)(473.2432, 4897.84)(474.2432, 1102.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Cholic Acid Methyl Ester +6.1785","Annotations":"Cholic Acid Methyl Ester [ C25 H42 O5, overall=38.66, db=38.66, CAS ID=1448-36-8, METLIN ID=73574 ]","CAS Number":"1448-36-8","ChEBI ID":"","Compound Name":"Cholic Acid Methyl Ester +6.1785","Ionization mode":"+","Mass":"444.2816","Retention Time":"6.1785","Score":"38.66","KEGG ID":"","MS1 Composite Spectrum":"(445.2886, 116624.38)(446.2916, 15663.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid","Annotations":"cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid [ C15 H19 N O3, overall=76.83, db=76.83, KEGG ID=C15462, METLIN ID=70926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid","Ionization mode":"+","Mass":"261.137","Retention Time":"3.5885","Score":"76.83","KEGG ID":"C15462","MS1 Composite Spectrum":"(284.1263, 8702.19)(279.1707, 14987.08)(280.1735, 3594.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Caryophyllene +10.13375","Annotations":"cis-Caryophyllene [ C14 H22, overall=84.24, db=84.24, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene +10.13375","Ionization mode":"+","Mass":"84.0956","Retention Time":"10.13375","Score":"84.24","KEGG ID":"","MS1 Composite Spectrum":"(107.0855, 2905.68)(191.1797, 10783.93)(192.1831, 2015.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +1.01","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=84.26, db=84.26, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +1.01","Ionization mode":"+","Mass":"219.1116","Retention Time":"1.01","Score":"84.26","KEGG ID":"C15545","MS1 Composite Spectrum":"(242.1041, 2036.93)(220.1197, 13891.8)(221.1211, 2038.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Clofazimine -7.8405004","Annotations":"Clofazimine [ C27 H22 Cl2 N4, overall=93.15, db=93.15, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ]","CAS Number":"2030-63-9","ChEBI ID":"","Compound Name":"Clofazimine -7.8405004","Ionization mode":"-","Mass":"532.1434","Retention Time":"7.8405004","Score":"93.15","KEGG ID":"C06915","MS1 Composite Spectrum":"(531.1362, 7593.69)(532.138, 2366.48)(533.1347, 4348.11)(534.1364, 1160.93)(535.136, 826.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H22 Cl2 N4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Conchosin B","Annotations":"Conchosin B [ C17 H20 O6, overall=98.10, db=98.10, CAS ID=28625-29-8, KEGG ID=C09373, METLIN ID=67640 ]","CAS Number":"28625-29-8","ChEBI ID":"","Compound Name":"Conchosin B","Ionization mode":"+","Mass":"320.1261","Retention Time":"6.451","Score":"98.1","KEGG ID":"C09373","MS1 Composite Spectrum":"(321.132, 4461.67)(338.1601, 47460.9)(339.1641, 9507.86)(340.1676, 1747.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Convolamine","Annotations":"Convolamine [ C17 H23 N O4, overall=76.31, db=76.31, CAS ID=500-56-1, KEGG ID=C10854, METLIN ID=68632 ]","CAS Number":"500-56-1","ChEBI ID":"","Compound Name":"Convolamine","Ionization mode":"+","Mass":"305.1629","Retention Time":"3.9472501","Score":"76.31","KEGG ID":"C10854","MS1 Composite Spectrum":"(306.1702, 16399.89)(307.1724, 3913.93)(308.1639, 1448.97)(323.1962, 2405.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Crotamiton","Annotations":"Crotamiton [ C13 H17 N O, overall=63.78, db=63.78, CAS ID=483-63-6, KEGG ID=D01381, METLIN ID=3969 ]","CAS Number":"483-63-6","ChEBI ID":"","Compound Name":"Crotamiton","Ionization mode":"+","Mass":"225.1105","Retention Time":"1.29875","Score":"63.78","KEGG ID":"D01381","MS1 Composite Spectrum":"(473.2089, 1516.72)(226.1192, 13100.96)(227.1276, 3068.74)(243.1429, 8619.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclamin +9.238251","Annotations":"Cyclamin [ C58 H94 O27, overall=44.29, db=44.29, CAS ID=23643-76-7, KEGG ID=C08938, METLIN ID=67286 ]","CAS Number":"23643-76-7","ChEBI ID":"","Compound Name":"Cyclamin +9.238251","Ionization mode":"+","Mass":"1222.597","Retention Time":"9.238251","Score":"44.29","KEGG ID":"C08938","MS1 Composite Spectrum":"(1223.6033, 3073.44)(1224.6049, 2529.56)(1225.6182, 4332.14)(1226.6223, 3039.67)(1227.6328, 6050.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H94 O27","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"cyclohexylammonium","Annotations":"cyclohexylammonium [ C6 H13 N, overall=47.51, db=47.51, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ]","CAS Number":"108-91-8","ChEBI ID":"","Compound Name":"cyclohexylammonium","Ionization mode":"+","Mass":"99.1047","Retention Time":"0.86324996","Score":"47.51","KEGG ID":"C00571","MS1 Composite Spectrum":"(100.1122, 7628.83)(117.1385, 15987.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cymoxanil -1.3955","Annotations":"Cymoxanil [ C7 H10 N4 O3, overall=91.73, db=91.73, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ]","CAS Number":"57966-95-7","ChEBI ID":"","Compound Name":"Cymoxanil -1.3955","Ionization mode":"-","Mass":"198.0753","Retention Time":"1.3955","Score":"91.73","KEGG ID":"C18498","MS1 Composite Spectrum":"(395.141, 1105.48)(197.068, 29038.94)(198.0729, 2801.09)(199.0707, 799.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Lys His -5.8677497","Annotations":"Cys Lys His [ C15 H26 N6 O4 S, overall=89.20, db=89.20, METLIN ID=22280 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Lys His -5.8677497","Ionization mode":"-","Mass":"386.1749","Retention Time":"5.8677497","Score":"89.2","KEGG ID":"","MS1 Composite Spectrum":"(385.1674, 19242.39)(386.1708, 4293.31)(387.1698, 1534.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N6 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside -7.39275","Annotations":"Decoside [ C30 H42 O9, overall=69.21, db=69.21, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside -7.39275","Ionization mode":"-","Mass":"606.3048","Retention Time":"7.39275","Score":"69.21","KEGG ID":"C08860","MS1 Composite Spectrum":"(605.2969, 2235.79)(606.2999, 935.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside -7.9797506","Annotations":"Decoside [ C30 H42 O9, overall=66.11, db=66.11, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside -7.9797506","Ionization mode":"-","Mass":"606.3034","Retention Time":"7.9797506","Score":"66.11","KEGG ID":"C08860","MS1 Composite Spectrum":"(605.2961, 5891.46)(606.299, 2593.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydrotestosterone","Annotations":"Dehydrotestosterone [ C19 H26 O2, overall=84.41, db=84.41, Lipid ID=LMST02020018, KEGG ID=C14502, METLIN ID=41842 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydrotestosterone","Ionization mode":"+","Mass":"308.1745","Retention Time":"5.2775","Score":"84.41","KEGG ID":"C14502","MS1 Composite Spectrum":"(309.1818, 12123.5)(310.1856, 2442.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O2","Frequency":"4","HMP ID":"","LMP ID":"LMST02020018"},{"Metabolite":"Descinolone acetonide","Annotations":"Descinolone acetonide [ C24 H31 F O5, overall=89.83, db=89.83, CAS ID=2135-14-0, KEGG ID=C14653, METLIN ID=70236 ]","CAS Number":"2135-14-0","ChEBI ID":"","Compound Name":"Descinolone acetonide","Ionization mode":"-","Mass":"478.2353","Retention Time":"9.106001","Score":"89.83","KEGG ID":"C14653","MS1 Composite Spectrum":"(477.2277, 10458.0)(478.2306, 2950.78)(479.2334, 844.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 F O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldeschlorobenzoyl Indomethacin","Annotations":"Desmethyldeschlorobenzoyl Indomethacin [ C10 H9 N O3, overall=84.78, db=84.78, CAS ID=71982-15-5, METLIN ID=828 ]","CAS Number":"71982-15-5","ChEBI ID":"","Compound Name":"Desmethyldeschlorobenzoyl Indomethacin","Ionization mode":"-","Mass":"191.0581","Retention Time":"5.16775","Score":"84.78","KEGG ID":"","MS1 Composite Spectrum":"(190.0508, 12928.4)(191.0539, 1835.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylranitidine","Annotations":"Desmethylranitidine [ C12 H20 N4 O3 S, overall=55.18, db=55.18, CAS ID=66357-25-3, METLIN ID=2250 ]","CAS Number":"66357-25-3","ChEBI ID":"","Compound Name":"Desmethylranitidine","Ionization mode":"+","Mass":"317.1494","Retention Time":"1.3965","Score":"55.18","KEGG ID":"","MS1 Composite Spectrum":"(300.1485, 2800.3)(318.1567, 4155.66)(319.1565, 1950.43)(320.1646, 2689.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylsufentanil","Annotations":"Desmethylsufentanil [ C21 H28 N2 O2 S, overall=82.33, db=82.33, CAS ID=99759-68-9, METLIN ID=2523 ]","CAS Number":"99759-68-9","ChEBI ID":"","Compound Name":"Desmethylsufentanil","Ionization mode":"+","Mass":"372.1896","Retention Time":"3.397","Score":"82.33","KEGG ID":"","MS1 Composite Spectrum":"(373.1969, 20323.89)(374.1992, 4137.34)(375.1943, 1401.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N2 O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"dexpanthenol","Annotations":"dexpanthenol [ C9 H19 N O4, overall=46.46, db=46.46, CAS ID=81-13-0, KEGG ID=C05944, METLIN ID=3978 ]","CAS Number":"81-13-0","ChEBI ID":"","Compound Name":"dexpanthenol","Ionization mode":"+","Mass":"205.132","Retention Time":"1.397","Score":"46.46","KEGG ID":"C05944","MS1 Composite Spectrum":"(188.1288, 40640.27)(189.1264, 15754.08)(228.1242, 12324.69)(206.1391, 14439.63)(207.1433, 1796.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"dexpanthenol +1.6205001","Annotations":"dexpanthenol [ C9 H19 N O4, overall=79.02, db=79.02, CAS ID=81-13-0, KEGG ID=C05944, METLIN ID=3978 ]","CAS Number":"81-13-0","ChEBI ID":"","Compound Name":"dexpanthenol +1.6205001","Ionization mode":"+","Mass":"205.132","Retention Time":"1.6205001","Score":"79.02","KEGG ID":"C05944","MS1 Composite Spectrum":"(188.1285, 21413.56)(189.1293, 1448.22)(228.1237, 3943.33)(206.1393, 12522.34)(207.1419, 1740.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride +1.0755","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=83.33, db=83.33, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride +1.0755","Ionization mode":"+","Mass":"346.0879","Retention Time":"1.0755","Score":"83.33","KEGG ID":"C04420","MS1 Composite Spectrum":"(347.0951, 34718.4)(348.0994, 5026.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride -1.38625","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=67.65, db=67.65, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride -1.38625","Ionization mode":"-","Mass":"324.1046","Retention Time":"1.38625","Score":"67.65","KEGG ID":"C04420","MS1 Composite Spectrum":"(323.0978, 4707.01)(324.1017, 894.76)(325.106, 1076.39)(369.1018, 2172.67)(370.0997, 1085.1)(371.0984, 2137.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)","Annotations":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C43 H72 O5, overall=82.60, db=82.60, METLIN ID=58789, HMP ID=HMDB07207 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)","Ionization mode":"+","Mass":"685.5669","Retention Time":"13.121499","Score":"82.6","KEGG ID":"","MS1 Composite Spectrum":"(686.5747, 60134.99)(687.5776, 23288.62)(688.5792, 7412.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H72 O5","Frequency":"4","HMP ID":"HMDB07207","LMP ID":""},{"Metabolite":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) -13.109749","Annotations":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C43 H72 O5, overall=69.50, db=69.50, METLIN ID=58789, HMP ID=HMDB07207 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) -13.109749","Ionization mode":"-","Mass":"668.5384","Retention Time":"13.109749","Score":"69.5","KEGG ID":"","MS1 Composite Spectrum":"(667.5311, 10280.59)(668.5347, 4357.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H72 O5","Frequency":"4","HMP ID":"HMDB07207","LMP ID":""},{"Metabolite":"DG(24:1(15Z)/20:0/0:0) +0.90375","Annotations":"DG(24:1(15Z)/20:0/0:0) [ C47 H90 O5, overall=42.09, db=42.09, METLIN ID=59292, HMP ID=HMDB07832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(24:1(15Z)/20:0/0:0) +0.90375","Ionization mode":"+","Mass":"734.6774","Retention Time":"0.90375","Score":"42.09","KEGG ID":"","MS1 Composite Spectrum":"(757.6659, 14054.63)(752.712, 10435.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H90 O5","Frequency":"4","HMP ID":"HMDB07832","LMP ID":""},{"Metabolite":"Diacetyl +1.0835","Annotations":"Diacetyl [ C4 H6 O2, overall=85.16, db=85.16, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ]","CAS Number":"431-03-8","ChEBI ID":"","Compound Name":"Diacetyl +1.0835","Ionization mode":"+","Mass":"86.0368","Retention Time":"1.0835","Score":"85.16","KEGG ID":"C00741","MS1 Composite Spectrum":"(87.0441, 26228.48)(88.0479, 1846.44)(104.0706, 15732.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O2","Frequency":"4","HMP ID":"HMDB03407","LMP ID":""},{"Metabolite":"Dibutyl succinate -8.23275","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=85.92, db=85.92, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate -8.23275","Ionization mode":"-","Mass":"230.1515","Retention Time":"8.23275","Score":"85.92","KEGG ID":"C19143","MS1 Composite Spectrum":"(229.1442, 28509.67)(230.1475, 4153.41)(211.1334, 2306.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Didanosine -1.3829999","Annotations":"Didanosine [ C10 H12 N4 O3, overall=89.73, db=89.73, CAS ID=69655-05-6, KEGG ID=C06953, METLIN ID=1998 ]","CAS Number":"69655-05-6","ChEBI ID":"","Compound Name":"Didanosine -1.3829999","Ionization mode":"-","Mass":"236.0897","Retention Time":"1.3829999","Score":"89.73","KEGG ID":"C06953","MS1 Composite Spectrum":"(235.0822, 2503.53)(295.1022, 1193.33)(281.0873, 1855.26)(217.0719, 31697.59)(218.0744, 3068.31)(219.0805, 991.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Diethofencarb -6.3022504","Annotations":"Diethofencarb [ C14 H21 N O4, overall=79.78, db=79.78, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ]","CAS Number":"87130-20-9","ChEBI ID":"","Compound Name":"Diethofencarb -6.3022504","Ionization mode":"-","Mass":"313.1517","Retention Time":"6.3022504","Score":"79.78","KEGG ID":"C11077","MS1 Composite Spectrum":"(312.1444, 12772.06)(313.1498, 2255.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Diethofencarb -6.3619995","Annotations":"Diethofencarb [ C14 H21 N O4, overall=79.22, db=79.22, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ]","CAS Number":"87130-20-9","ChEBI ID":"","Compound Name":"Diethofencarb -6.3619995","Ionization mode":"-","Mass":"313.1517","Retention Time":"6.3619995","Score":"79.22","KEGG ID":"C11077","MS1 Composite Spectrum":"(312.1443, 11065.25)(313.1483, 2255.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +3.018","Annotations":"Diethylene glycol [ C4 H10 O3, overall=47.10, db=47.10, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +3.018","Ionization mode":"+","Mass":"106.0632","Retention Time":"3.018","Score":"47.1","KEGG ID":"C14689","MS1 Composite Spectrum":"(129.054, 1504.96)(107.07, 2748.71)(124.0967, 2455.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dihomomethionine +1.401","Annotations":"Dihomomethionine [ C7 H15 N O2 S, overall=44.53, db=44.53, CAS ID=, KEGG ID=C17217, METLIN ID=64496 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihomomethionine +1.401","Ionization mode":"+","Mass":"177.0808","Retention Time":"1.401","Score":"44.53","KEGG ID":"C17217","MS1 Composite Spectrum":"(178.0874, 4003.91)(179.0871, 1406.36)(180.0906, 6998.57)(195.1154, 12640.01)(355.1698, 1623.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrocelastryl Diacetate","Annotations":"Dihydrocelastryl Diacetate [ C33 H44 O6, overall=90.30, db=90.30, CAS ID=, METLIN ID=44211 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrocelastryl Diacetate","Ionization mode":"-","Mass":"536.3156","Retention Time":"9.65675","Score":"90.3","KEGG ID":"","MS1 Composite Spectrum":"(535.3082, 23080.06)(536.3111, 7803.07)(537.3113, 2366.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M1","Annotations":"Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=79.44, db=79.44, CAS ID=, METLIN ID=1555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M1","Ionization mode":"+","Mass":"346.1502","Retention Time":"3.0960002","Score":"79.44","KEGG ID":"","MS1 Composite Spectrum":"(347.1574, 9242.02)(348.1606, 2173.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +4.86125","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=79.91, db=79.91, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +4.86125","Ionization mode":"+","Mass":"324.1691","Retention Time":"4.86125","Score":"79.91","KEGG ID":"","MS1 Composite Spectrum":"(325.1761, 10832.71)(326.178, 2745.98)(327.1833, 1229.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethoate","Annotations":"Dimethoate [ C5 H12 N O3 P S2, overall=51.63, db=51.63, CAS ID=60-51-5, KEGG ID=C14326, METLIN ID=44564 ]","CAS Number":"60-51-5","ChEBI ID":"","Compound Name":"Dimethoate","Ionization mode":"+","Mass":"229.0023","Retention Time":"0.831","Score":"51.63","KEGG ID":"C14326","MS1 Composite Spectrum":"(230.0093, 11497.08)(231.0083, 2458.02)(232.0067, 2278.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O3 P S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyl suberate","Annotations":"Dimethyl suberate [ C10 H18 O4, overall=62.31, db=62.31, CAS ID=1732-09-8, KEGG ID=C17803, METLIN ID=71908 ]","CAS Number":"1732-09-8","ChEBI ID":"","Compound Name":"Dimethyl suberate","Ionization mode":"+","Mass":"202.1219","Retention Time":"6.91125","Score":"62.31","KEGG ID":"C17803","MS1 Composite Spectrum":"(185.1178, 3461.8)(225.1106, 10409.09)(226.1163, 1928.59)(203.1296, 5179.78)(220.1553, 8067.94)(221.1577, 2106.33)(222.1503, 990.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate -6.57725","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=69.73, db=69.73, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate -6.57725","Ionization mode":"-","Mass":"469.2558","Retention Time":"6.57725","Score":"69.73","KEGG ID":"C13441","MS1 Composite Spectrum":"(468.2486, 9227.65)(469.2516, 3165.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +8.72225","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=91.14, db=91.14, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +8.72225","Ionization mode":"+","Mass":"588.2941","Retention Time":"8.72225","Score":"91.14","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3026, 14162.88)(590.3051, 5620.32)(591.3153, 1265.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin -8.76325","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=55.37, db=55.37, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin -8.76325","Ionization mode":"-","Mass":"588.2933","Retention Time":"8.76325","Score":"55.37","KEGG ID":"C19704","MS1 Composite Spectrum":"(587.286, 2711.0)(588.2877, 1168.34)(589.3013, 1655.98)(590.3053, 713.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dioxacarb +3.3277502","Annotations":"Dioxacarb [ C11 H13 N O4, overall=71.05, db=71.05, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb +3.3277502","Ionization mode":"+","Mass":"223.085","Retention Time":"3.3277502","Score":"71.05","KEGG ID":"C18953","MS1 Composite Spectrum":"(224.0925, 15913.89)(225.097, 3002.05)(241.1204, 2727.93)(464.1987, 1611.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"DL-Methionine sulfoxide","Annotations":"DL-Methionine sulfoxide [ C5 H11 N O3 S, overall=97.03, db=97.03, CAS ID=62697-73-8, KEGG ID=, METLIN ID=6428, HMP ID=HMDB02005 ]","CAS Number":"62697-73-8","ChEBI ID":"","Compound Name":"DL-Methionine sulfoxide","Ionization mode":"+","Mass":"165.0464","Retention Time":"0.9745","Score":"97.03","KEGG ID":"","MS1 Composite Spectrum":"(166.0539, 233462.72)(167.0567, 15594.11)(168.0518, 11097.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3 S","Frequency":"4","HMP ID":"HMDB02005","LMP ID":""},{"Metabolite":"Docosanedioic acid","Annotations":"Docosanedioic acid [ C22 H42 O4, overall=99.14, db=99.14, Lipid ID=LMFA01170037, KEGG ID=C19625, METLIN ID=35989 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Docosanedioic acid","Ionization mode":"+","Mass":"392.2895","Retention Time":"14.0805","Score":"99.14","KEGG ID":"C19625","MS1 Composite Spectrum":"(393.2971, 51599.46)(394.3005, 13154.83)(395.3039, 2143.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O4","Frequency":"4","HMP ID":"","LMP ID":"LMFA01170037"},{"Metabolite":"dodecanamide +11.14775","Annotations":"dodecanamide [ C12 H25 N O, overall=79.65, db=79.65, Lipid ID=LMFA08010001, METLIN ID=75449 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dodecanamide +11.14775","Ionization mode":"+","Mass":"199.1945","Retention Time":"11.14775","Score":"79.65","KEGG ID":"","MS1 Composite Spectrum":"(222.1851, 1482.48)(200.2017, 9220.74)(201.2051, 1642.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N O","Frequency":"4","HMP ID":"","LMP ID":"LMFA08010001"},{"Metabolite":"Doxepin","Annotations":"Doxepin [ C19 H21 N O, overall=77.65, db=77.65, CAS ID=1668-19-5, KEGG ID=C06971, METLIN ID=2463 ]","CAS Number":"1668-19-5","ChEBI ID":"","Compound Name":"Doxepin","Ionization mode":"+","Mass":"301.1439","Retention Time":"4.95375","Score":"77.65","KEGG ID":"C06971","MS1 Composite Spectrum":"(302.1512, 26662.09)(303.1568, 6611.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"D-Threitol","Annotations":"D-Threitol [ C4 H10 O4, overall=76.91, db=76.91, CAS ID=2418-52-2, KEGG ID=C16884, METLIN ID=58213, HMP ID=HMDB04136 ]","CAS Number":"2418-52-2","ChEBI ID":"","Compound Name":"D-Threitol","Ionization mode":"-","Mass":"122.0595","Retention Time":"5.60575","Score":"76.91","KEGG ID":"C16884","MS1 Composite Spectrum":"(121.0523, 83437.27)(122.0558, 7805.6)(123.0586, 652.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O4","Frequency":"4","HMP ID":"HMDB04136","LMP ID":""},{"Metabolite":"D-Xylulose +1.05775","Annotations":"D-Xylulose [ C5 H10 O5, overall=86.10, db=86.10, CAS ID=551-84-8, KEGG ID=C00310, METLIN ID=63099 ]","CAS Number":"551-84-8","ChEBI ID":"","Compound Name":"D-Xylulose +1.05775","Ionization mode":"+","Mass":"150.0533","Retention Time":"1.05775","Score":"86.1","KEGG ID":"C00310","MS1 Composite Spectrum":"(173.0425, 47479.04)(174.0463, 2641.63)(323.094, 1476.45)(168.0869, 5285.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"edetate","Annotations":"edetate [ C10 H16 N2 O8, overall=81.83, db=81.83, CAS ID=, KEGG ID=C00284, METLIN ID=4007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"edetate","Ionization mode":"+","Mass":"292.0908","Retention Time":"0.96349996","Score":"81.83","KEGG ID":"C00284","MS1 Composite Spectrum":"(315.0797, 24684.71)(316.0814, 3403.04)(293.0984, 31927.31)(294.1029, 4029.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Elastin","Annotations":"Elastin [ C27 H48 N6 O6, overall=80.40, db=80.40, CAS ID=9007-58-3, KEGG ID=C00373, METLIN ID=65514 ]","CAS Number":"9007-58-3","ChEBI ID":"","Compound Name":"Elastin","Ionization mode":"+","Mass":"574.3444","Retention Time":"6.454","Score":"80.4","KEGG ID":"C00373","MS1 Composite Spectrum":"(575.3517, 20401.39)(576.3525, 5458.69)(577.3488, 1323.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 N6 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Enalaprilat","Annotations":"Enalaprilat [ C18 H24 N2 O5, overall=75.33, db=75.33, CAS ID=76420-72-9, KEGG ID=C11720, METLIN ID=2533 ]","CAS Number":"76420-72-9","ChEBI ID":"","Compound Name":"Enalaprilat","Ionization mode":"+","Mass":"348.1687","Retention Time":"4.9652495","Score":"75.33","KEGG ID":"C11720","MS1 Composite Spectrum":"(349.176, 13180.81)(350.18, 3598.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal","Annotations":"Endothal [ C8 H10 O5, overall=36.71, db=36.71, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal","Ionization mode":"+","Mass":"186.054","Retention Time":"1.1005","Score":"36.71","KEGG ID":"C18724","MS1 Composite Spectrum":"(187.0587, 7384.55)(188.0562, 1529.56)(204.0882, 17739.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine +1.7590001","Annotations":"Enicoflavine [ C10 H13 N O4, overall=66.59, db=66.59, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine +1.7590001","Ionization mode":"+","Mass":"211.0856","Retention Time":"1.7590001","Score":"66.59","KEGG ID":"C09946","MS1 Composite Spectrum":"(212.0934, 8371.18)(213.0948, 1412.75)(229.1198, 2546.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine -9.710251","Annotations":"Enicoflavine [ C10 H13 N O4, overall=21.43, db=21.43, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine -9.710251","Ionization mode":"-","Mass":"211.0834","Retention Time":"9.710251","Score":"21.43","KEGG ID":"C09946","MS1 Composite Spectrum":"(481.1806, 2283.23)(482.1833, 824.14)(483.1782, 1180.31)(210.0767, 1994.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Epigallocatechin","Annotations":"Epigallocatechin [ C15 H14 O7, overall=71.00, db=71.00, CAS ID=970-74-1, METLIN ID=44010 ]","CAS Number":"970-74-1","ChEBI ID":"","Compound Name":"Epigallocatechin","Ionization mode":"-","Mass":"306.0767","Retention Time":"4.4755","Score":"71","KEGG ID":"","MS1 Composite Spectrum":"(305.0694, 27989.05)(306.0725, 3822.46)(307.0697, 1856.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Erioflorin methacrylate -4.78675","Annotations":"Erioflorin methacrylate [ C23 H28 O7, overall=69.79, db=69.79, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ]","CAS Number":"50816-66-5","ChEBI ID":"","Compound Name":"Erioflorin methacrylate -4.78675","Ionization mode":"-","Mass":"416.1854","Retention Time":"4.78675","Score":"69.79","KEGG ID":"C09413","MS1 Composite Spectrum":"(415.1782, 4635.42)(416.1808, 1612.44)(417.1744, 709.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Eriosemaone C -7.76575","Annotations":"Eriosemaone C [ C31 H30 O8, overall=64.03, db=64.03, Lipid ID=LMPK12140004, METLIN ID=52494 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Eriosemaone C -7.76575","Ionization mode":"-","Mass":"576.1981","Retention Time":"7.76575","Score":"64.03","KEGG ID":"","MS1 Composite Spectrum":"(575.1909, 3053.47)(576.1919, 1095.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H30 O8","Frequency":"4","HMP ID":"","LMP ID":"LMPK12140004"},{"Metabolite":"Eruberin A","Annotations":"Eruberin A [ C25 H30 O8, overall=67.78, db=67.78, Lipid ID=LMPK12020167, METLIN ID=47383 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Eruberin A","Ionization mode":"-","Mass":"458.1983","Retention Time":"3.4407501","Score":"67.78","KEGG ID":"","MS1 Composite Spectrum":"(457.1902, 2942.63)(458.1855, 858.29)(503.1965, 22251.84)(504.1998, 5272.92)(505.2034, 1384.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O8","Frequency":"4","HMP ID":"","LMP ID":"LMPK12020167"},{"Metabolite":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.46175","Annotations":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=77.52, db=77.52, KEGG ID=C15382, METLIN ID=70852 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.46175","Ionization mode":"+","Mass":"436.1864","Retention Time":"10.46175","Score":"77.52","KEGG ID":"C15382","MS1 Composite Spectrum":"(437.1937, 16408.6)(438.1976, 5057.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ethadione +3.964","Annotations":"Ethadione [ C7 H11 N O3, overall=42.90, db=42.90, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ]","CAS Number":"520-77-4","ChEBI ID":"","Compound Name":"Ethadione +3.964","Ionization mode":"+","Mass":"157.0751","Retention Time":"3.964","Score":"42.9","KEGG ID":"C17724","MS1 Composite Spectrum":"(180.0658, 2203.29)(158.0821, 13920.01)(315.1579, 4140.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ethambutol aldehyde","Annotations":"Ethambutol aldehyde [ C10 H20 N2 O2, overall=97.29, db=97.29, CAS ID=502-25-0, METLIN ID=2588 ]","CAS Number":"502-25-0","ChEBI ID":"","Compound Name":"Ethambutol aldehyde","Ionization mode":"+","Mass":"200.1532","Retention Time":"4.382","Score":"97.29","KEGG ID":"","MS1 Composite Spectrum":"(223.1425, 1199.69)(201.1604, 148398.08)(202.1638, 18808.63)(203.1653, 2015.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ethionine","Annotations":"Ethionine [ C6 H13 N O2 S, overall=99.05, db=99.05, CAS ID=13073-35-3, KEGG ID=C11227, METLIN ID=68928 ]","CAS Number":"13073-35-3","ChEBI ID":"","Compound Name":"Ethionine","Ionization mode":"-","Mass":"209.072","Retention Time":"3.81875","Score":"99.05","KEGG ID":"C11227","MS1 Composite Spectrum":"(208.0647, 83282.84)(209.0682, 7483.78)(210.0621, 4522.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ethofumesate","Annotations":"Ethofumesate [ C13 H18 O5 S, overall=94.64, db=94.64, CAS ID=26225-79-6, KEGG ID=C18829, METLIN ID=72594 ]","CAS Number":"26225-79-6","ChEBI ID":"","Compound Name":"Ethofumesate","Ionization mode":"-","Mass":"346.1076","Retention Time":"5.46275","Score":"94.64","KEGG ID":"C18829","MS1 Composite Spectrum":"(345.1003, 22198.0)(346.1037, 4236.93)(347.0992, 1492.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ethylketocyclazocine","Annotations":"Ethylketocyclazocine [ C19 H25 N O2, overall=73.79, db=73.79, CAS ID=36292-66-7, KEGG ID=C11795, METLIN ID=69225 ]","CAS Number":"36292-66-7","ChEBI ID":"","Compound Name":"Ethylketocyclazocine","Ionization mode":"+","Mass":"321.1726","Retention Time":"3.41725","Score":"73.79","KEGG ID":"C11795","MS1 Composite Spectrum":"(322.1799, 31576.27)(323.1742, 7276.05)(324.1753, 2518.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine +0.98","Annotations":"Fagomine [ C6 H13 N O3, overall=99.22, db=99.22, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +0.98","Ionization mode":"+","Mass":"147.0899","Retention Time":"0.98","Score":"99.22","KEGG ID":"C10144","MS1 Composite Spectrum":"(170.0796, 10618.53)(171.0806, 2078.3)(148.0971, 1116208.6)(149.1006, 76909.23)(150.1027, 10015.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Falcarindiol","Annotations":"Falcarindiol [ C17 H24 O2, overall=96.82, db=96.82, Lipid ID=LMFA05000005, KEGG ID=C08449, METLIN ID=36463 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Falcarindiol","Ionization mode":"+","Mass":"282.1585","Retention Time":"4.0272503","Score":"96.82","KEGG ID":"C08449","MS1 Composite Spectrum":"(283.1663, 329237.38)(284.1691, 59082.46)(285.1702, 8406.82)(286.166, 1581.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA05000005"},{"Metabolite":"Farfugin A","Annotations":"Farfugin A [ C15 H18 O, overall=82.36, db=82.36, METLIN ID=53416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Farfugin A","Ionization mode":"+","Mass":"236.1172","Retention Time":"3.8145003","Score":"82.36","KEGG ID":"","MS1 Composite Spectrum":"(219.1152, 2977.56)(237.1243, 33740.25)(238.1294, 5685.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Finaconitine","Annotations":"Finaconitine [ C33 H46 N2 O10, overall=58.78, db=58.78, CAS ID=81161-27-5, KEGG ID=C08684, METLIN ID=67118 ]","CAS Number":"81161-27-5","ChEBI ID":"","Compound Name":"Finaconitine","Ionization mode":"-","Mass":"630.3165","Retention Time":"6.948","Score":"58.78","KEGG ID":"C08684","MS1 Composite Spectrum":"(629.3093, 4517.95)(630.3136, 2036.11)(631.3058, 2046.59)(632.306, 723.77)(675.3167, 722.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N2 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline +1.35575","Annotations":"Furafylline [ C12 H12 N4 O3, overall=54.30, db=54.30, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline +1.35575","Ionization mode":"+","Mass":"260.0886","Retention Time":"1.35575","Score":"54.3","KEGG ID":"","MS1 Composite Spectrum":"(261.0951, 15675.54)(262.1006, 1791.15)(278.127, 3462.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline -1.38575","Annotations":"Furafylline [ C12 H12 N4 O3, overall=38.81, db=38.81, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline -1.38575","Ionization mode":"-","Mass":"260.0889","Retention Time":"1.38575","Score":"38.81","KEGG ID":"","MS1 Composite Spectrum":"(259.0821, 5976.13)(319.1001, 905.67)(305.0874, 2028.1)(306.0845, 523.0)(241.0725, 3227.88)(242.0735, 1224.28)(243.0611, 1912.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin X2 -10.396999","Annotations":"Gentamicin X2 [ C19 H38 N4 O10, overall=60.96, db=60.96, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ]","CAS Number":"36889-17-5","ChEBI ID":"","Compound Name":"Gentamicin X2 -10.396999","Ionization mode":"-","Mass":"528.266","Retention Time":"10.396999","Score":"60.96","KEGG ID":"C17702","MS1 Composite Spectrum":"(527.2587, 6570.52)(528.2623, 2264.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N4 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"geodisterol-O-sulfite -6.9160004","Annotations":"geodisterol-O-sulfite [ C28 H42 O6 S, overall=89.60, db=89.60, Lipid ID=LMST01040193, METLIN ID=84129 ]","CAS Number":"","ChEBI ID":"","Compound Name":"geodisterol-O-sulfite -6.9160004","Ionization mode":"-","Mass":"552.2738","Retention Time":"6.9160004","Score":"89.6","KEGG ID":"","MS1 Composite Spectrum":"(551.2669, 4412.24)(552.2708, 1444.93)(553.2731, 651.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 O6 S","Frequency":"4","HMP ID":"","LMP ID":"LMST01040193"},{"Metabolite":"Gibberellin A53","Annotations":"Gibberellin A53 [ C20 H28 O5, overall=73.86, db=73.86, KEGG ID=C06094, METLIN ID=41219 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A53","Ionization mode":"+","Mass":"370.1749","Retention Time":"3.51925","Score":"73.86","KEGG ID":"C06094","MS1 Composite Spectrum":"(371.1821, 16388.5)(372.1841, 4411.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A8-catabolite","Annotations":"Gibberellin A8-catabolite [ C19 H22 O7, overall=68.52, db=68.52, KEGG ID=C11870, METLIN ID=41239 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A8-catabolite","Ionization mode":"+","Mass":"362.1351","Retention Time":"3.55525","Score":"68.52","KEGG ID":"C11870","MS1 Composite Spectrum":"(363.1424, 11223.75)(364.1506, 2961.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Glu Ile","Annotations":"Gln Glu Ile [ C16 H28 N4 O7, overall=80.54, db=80.54, METLIN ID=17986 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Glu Ile","Ionization mode":"+","Mass":"388.1946","Retention Time":"3.1922498","Score":"80.54","KEGG ID":"","MS1 Composite Spectrum":"(411.1839, 21251.69)(412.1869, 5376.92)(413.1933, 1744.01)(389.2019, 32557.12)(390.2047, 6547.85)(406.2278, 5325.44)(407.2312, 1549.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Trp Ser","Annotations":"Gln Trp Ser [ C19 H25 N5 O6, overall=68.88, db=68.88, METLIN ID=18850 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Trp Ser","Ionization mode":"+","Mass":"419.1806","Retention Time":"1.6297499","Score":"68.88","KEGG ID":"","MS1 Composite Spectrum":"(420.1863, 10932.4)(421.189, 2831.12)(422.1982, 1836.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N5 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ile -3.6935","Annotations":"Glu Ile [ C11 H20 N2 O5, overall=85.88, db=85.88, METLIN ID=23727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ile -3.6935","Ionization mode":"-","Mass":"260.1369","Retention Time":"3.6935","Score":"85.88","KEGG ID":"","MS1 Composite Spectrum":"(259.1297, 20656.89)(260.1333, 2876.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Glutamylphenylalanine","Annotations":"Glutamylphenylalanine [ C14 H18 N2 O5, overall=97.88, db=97.88, CAS ID=7432-24-8, METLIN ID=5573, HMP ID=HMDB00594 ]","CAS Number":"7432-24-8","ChEBI ID":"","Compound Name":"Glutamylphenylalanine","Ionization mode":"+","Mass":"294.1222","Retention Time":"4.1275","Score":"97.88","KEGG ID":"","MS1 Composite Spectrum":"(277.1203, 3135.67)(295.1294, 40742.57)(296.133, 6885.69)(297.1351, 1315.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O5","Frequency":"4","HMP ID":"HMDB00594","LMP ID":""},{"Metabolite":"Glutarimide","Annotations":"Glutarimide [ C5 H7 N O2, overall=52.95, db=52.95, CAS ID=1121-89-7, KEGG ID=C07275, METLIN ID=66616 ]","CAS Number":"1121-89-7","ChEBI ID":"","Compound Name":"Glutarimide","Ionization mode":"+","Mass":"113.0482","Retention Time":"1.6777499","Score":"52.95","KEGG ID":"C07275","MS1 Composite Spectrum":"(114.0555, 9833.87)(115.0563, 2425.11)(244.1285, 1806.01)(227.1074, 1931.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Val Glu","Annotations":"Gly Val Glu [ C12 H21 N3 O6, overall=58.46, db=58.46, METLIN ID=17377 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Val Glu","Ionization mode":"+","Mass":"303.145","Retention Time":"1.396","Score":"58.46","KEGG ID":"","MS1 Composite Spectrum":"(286.1453, 8297.18)(326.1376, 1862.55)(304.1522, 15547.47)(305.1508, 3802.53)(306.1554, 3973.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine -3.76075","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=86.25, db=86.25, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine -3.76075","Ionization mode":"-","Mass":"188.116","Retention Time":"3.76075","Score":"86.25","KEGG ID":"C02155","MS1 Composite Spectrum":"(187.1087, 19659.49)(188.1116, 2276.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"4","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Graphinone +9.038","Annotations":"Graphinone [ C16 H24 O5, overall=92.66, db=92.66, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone +9.038","Ionization mode":"+","Mass":"296.1632","Retention Time":"9.038","Score":"92.66","KEGG ID":"C09674","MS1 Composite Spectrum":"(615.3154, 74659.58)(616.3185, 27829.04)(617.3211, 5648.11)(297.1712, 21835.27)(298.1739, 1543.8)(299.1796, 2085.0)(593.3329, 4322.39)(594.3386, 1917.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Guvacoline +3.07","Annotations":"Guvacoline [ C7 H11 N O2, overall=71.36, db=71.36, CAS ID=495-19-2, KEGG ID=C16821, METLIN ID=71368 ]","CAS Number":"495-19-2","ChEBI ID":"","Compound Name":"Guvacoline +3.07","Ionization mode":"+","Mass":"141.0793","Retention Time":"3.07","Score":"71.36","KEGG ID":"C16821","MS1 Composite Spectrum":"(124.0769, 1852.78)(142.0866, 19065.94)(143.0842, 2433.49)(300.1966, 1294.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gymnemic acid I -5.9255","Annotations":"Gymnemic acid I [ C43 H66 O14, overall=41.17, db=41.17, CAS ID=122168-40-5, KEGG ID=C08947, METLIN ID=67295 ]","CAS Number":"122168-40-5","ChEBI ID":"","Compound Name":"Gymnemic acid I -5.9255","Ionization mode":"-","Mass":"852.4561","Retention Time":"5.9255","Score":"41.17","KEGG ID":"C08947","MS1 Composite Spectrum":"(851.4488, 2501.58)(852.4519, 1277.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H66 O14","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Harzianopyridone +3.93725","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=67.77, db=67.77, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone +3.93725","Ionization mode":"+","Mass":"281.1272","Retention Time":"3.93725","Score":"67.77","KEGG ID":"C10150","MS1 Composite Spectrum":"(282.1345, 14899.89)(283.1382, 3764.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine +4.7264996","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=75.00, db=75.00, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +4.7264996","Ionization mode":"+","Mass":"173.1062","Retention Time":"4.7264996","Score":"75","KEGG ID":"","MS1 Composite Spectrum":"(156.1033, 1963.75)(196.0971, 3727.5)(174.1129, 10272.25)(175.115, 1590.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"4","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hildgardtene","Annotations":"Hildgardtene [ C21 H20 O3, overall=60.92, db=60.92, Lipid ID=LMPK12020282, METLIN ID=47498 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hildgardtene","Ionization mode":"+","Mass":"320.1383","Retention Time":"5.94675","Score":"60.92","KEGG ID":"","MS1 Composite Spectrum":"(303.1353, 2723.18)(343.1264, 2569.13)(321.1455, 8206.09)(322.1483, 1739.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O3","Frequency":"4","HMP ID":"","LMP ID":"LMPK12020282"},{"Metabolite":"His Cys Gln","Annotations":"His Cys Gln [ C14 H22 N6 O5 S, overall=87.27, db=87.27, METLIN ID=21652 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Cys Gln","Ionization mode":"-","Mass":"386.1384","Retention Time":"7.48275","Score":"87.27","KEGG ID":"","MS1 Composite Spectrum":"(385.1316, 25356.45)(386.1351, 5289.4)(387.1326, 1747.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N6 O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Histamine","Annotations":"Histamine [ C5 H9 N3, overall=63.41, db=63.41, CAS ID=51-45-6, KEGG ID=C00388, METLIN ID=68, HMP ID=HMDB00870 ]","CAS Number":"51-45-6","ChEBI ID":"","Compound Name":"Histamine","Ionization mode":"+","Mass":"111.0796","Retention Time":"1.392","Score":"63.41","KEGG ID":"C00388","MS1 Composite Spectrum":"(245.1469, 5483.04)(112.0867, 7297.61)(113.088, 1271.58)(223.1665, 5386.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N3","Frequency":"4","HMP ID":"HMDB00870","LMP ID":""},{"Metabolite":"Homatropine -7.4","Annotations":"Homatropine [ C16 H21 N O3, overall=96.85, db=96.85, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ]","CAS Number":"87-00-3","ChEBI ID":"","Compound Name":"Homatropine -7.4","Ionization mode":"-","Mass":"275.1515","Retention Time":"7.4","Score":"96.85","KEGG ID":"C07814","MS1 Composite Spectrum":"(609.3195, 898.46)(274.144, 38380.18)(275.1478, 7349.44)(276.1497, 1067.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Homoglutamine","Annotations":"Homoglutamine [ C6 H12 N2 O3, overall=85.53, db=85.53, CAS ID=7433-32-1, METLIN ID=3281 ]","CAS Number":"7433-32-1","ChEBI ID":"","Compound Name":"Homoglutamine","Ionization mode":"-","Mass":"160.0845","Retention Time":"1.0472499","Score":"85.53","KEGG ID":"","MS1 Composite Spectrum":"(159.0772, 13208.17)(160.0803, 1256.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=34.99, db=34.99, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol","Ionization mode":"+","Mass":"227.1178","Retention Time":"3.125","Score":"34.99","KEGG ID":"","MS1 Composite Spectrum":"(228.1228, 3456.6)(245.1514, 4754.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ibutilide","Annotations":"Ibutilide [ C20 H36 N2 O3 S, overall=46.24, db=46.24, CAS ID=122647-31-8, KEGG ID=C07753, METLIN ID=754 ]","CAS Number":"122647-31-8","ChEBI ID":"","Compound Name":"Ibutilide","Ionization mode":"-","Mass":"444.2625","Retention Time":"7.1835","Score":"46.24","KEGG ID":"C07753","MS1 Composite Spectrum":"(443.2552, 15613.44)(444.2586, 4013.39)(445.2544, 5120.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 N2 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ibutilide -7.76425","Annotations":"Ibutilide [ C20 H36 N2 O3 S, overall=46.03, db=46.03, CAS ID=122647-31-8, KEGG ID=C07753, METLIN ID=754 ]","CAS Number":"122647-31-8","ChEBI ID":"","Compound Name":"Ibutilide -7.76425","Ionization mode":"-","Mass":"444.2628","Retention Time":"7.76425","Score":"46.03","KEGG ID":"C07753","MS1 Composite Spectrum":"(443.2555, 71120.66)(444.2589, 19678.65)(445.2539, 24079.91)(446.2559, 6721.07)(447.2595, 1102.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 N2 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Idanpramine","Annotations":"Idanpramine [ C24 H29 N3 O4, overall=61.29, db=61.29, CAS ID=25466-44-8, KEGG ID=C17728, METLIN ID=71884 ]","CAS Number":"25466-44-8","ChEBI ID":"","Compound Name":"Idanpramine","Ionization mode":"-","Mass":"469.2189","Retention Time":"6.99825","Score":"61.29","KEGG ID":"C17728","MS1 Composite Spectrum":"(468.2116, 3222.69)(469.2151, 1161.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H29 N3 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-)","Annotations":"Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) [ C19 H30 O9 S, overall=92.91, db=92.91, CAS ID=741632-17-7, METLIN ID=767 ]","CAS Number":"741632-17-7","ChEBI ID":"","Compound Name":"Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-)","Ionization mode":"-","Mass":"434.1594","Retention Time":"3.57075","Score":"92.91","KEGG ID":"","MS1 Composite Spectrum":"(433.1521, 11379.3)(434.156, 2517.87)(435.1532, 1138.14)(493.1671, 909.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O9 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside -7.86025","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=79.37, db=79.37, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside -7.86025","Ionization mode":"-","Mass":"526.1672","Retention Time":"7.86025","Score":"79.37","KEGG ID":"C09114","MS1 Composite Spectrum":"(525.1603, 3982.97)(526.1633, 1067.76)(527.1708, 602.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside -8.3377495","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=79.42, db=79.42, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside -8.3377495","Ionization mode":"-","Mass":"526.1672","Retention Time":"8.3377495","Score":"79.42","KEGG ID":"C09114","MS1 Composite Spectrum":"(525.1599, 9621.93)(526.163, 3174.03)(527.1624, 1299.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ipazine","Annotations":"Ipazine [ C10 H18 Cl N5, overall=73.76, db=73.76, CAS ID=1912-25-0, KEGG ID=C19103, METLIN ID=72845 ]","CAS Number":"1912-25-0","ChEBI ID":"","Compound Name":"Ipazine","Ionization mode":"+","Mass":"243.1225","Retention Time":"3.0774999","Score":"73.76","KEGG ID":"C19103","MS1 Composite Spectrum":"(226.1201, 3978.22)(244.1298, 38623.36)(245.1335, 5257.12)(246.1297, 10174.09)(247.1279, 1399.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 Cl N5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A -5.9810004","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=84.16, db=84.16, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A -5.9810004","Ionization mode":"-","Mass":"311.1362","Retention Time":"5.9810004","Score":"84.16","KEGG ID":"C20027","MS1 Composite Spectrum":"(310.1289, 10318.93)(311.1323, 1722.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Isoguanosine +2.8835","Annotations":"Isoguanosine [ C10 H13 N5 O5, overall=84.84, db=84.84, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ]","CAS Number":"1818-71-9","ChEBI ID":"","Compound Name":"Isoguanosine +2.8835","Ionization mode":"+","Mass":"283.0922","Retention Time":"2.8835","Score":"84.84","KEGG ID":"C08432","MS1 Composite Spectrum":"(306.0805, 2235.5)(284.0995, 29072.65)(285.1026, 3519.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Isopentenyl adenosine","Annotations":"Isopentenyl adenosine [ C15 H21 N5 O4, overall=37.72, db=37.72, CAS ID=7724-76-7, KEGG ID=C16427, METLIN ID=64086 ]","CAS Number":"7724-76-7","ChEBI ID":"","Compound Name":"Isopentenyl adenosine","Ionization mode":"+","Mass":"335.1585","Retention Time":"1.3965001","Score":"37.72","KEGG ID":"C16427","MS1 Composite Spectrum":"(336.1654, 8777.98)(337.1642, 1578.95)(338.1599, 1343.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N5 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"isoxsuprine","Annotations":"isoxsuprine [ C18 H23 N O3, overall=49.93, db=49.93, CAS ID=395-28-8, METLIN ID=43222 ]","CAS Number":"395-28-8","ChEBI ID":"","Compound Name":"isoxsuprine","Ionization mode":"+","Mass":"301.1684","Retention Time":"8.358251","Score":"49.93","KEGG ID":"","MS1 Composite Spectrum":"(302.1771, 8008.45)(303.1763, 4796.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Istamycin C","Annotations":"Istamycin C [ C18 H37 N5 O5, overall=77.41, db=77.41, KEGG ID=C17995, METLIN ID=71991 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin C","Ionization mode":"+","Mass":"425.2626","Retention Time":"7.056","Score":"77.41","KEGG ID":"C17995","MS1 Composite Spectrum":"(426.2688, 4775.53)(427.2705, 1294.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N5 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +11.865","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=96.76, db=96.76, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +11.865","Ionization mode":"+","Mass":"590.3107","Retention Time":"11.865","Score":"96.76","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.3003, 5444.83)(614.305, 2066.11)(591.3179, 17829.95)(592.3206, 7427.7)(593.3253, 1779.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"4","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +8.77125","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=96.70, db=96.70, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +8.77125","Ionization mode":"+","Mass":"590.31","Retention Time":"8.77125","Score":"96.7","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.3005, 1840.73)(591.3172, 28589.41)(592.3207, 10980.98)(593.3261, 2791.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"4","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +9.094","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=69.62, db=69.62, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +9.094","Ionization mode":"+","Mass":"590.3104","Retention Time":"9.094","Score":"69.62","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.2998, 5819.71)(614.3055, 3276.41)(591.3176, 18634.23)(592.3208, 8306.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"4","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Ivermectin B1b","Annotations":"Ivermectin B1b [ C47 H72 O14, overall=68.27, db=68.27, CAS ID=70209-81-3, KEGG ID=C07970, METLIN ID=880 ]","CAS Number":"70209-81-3","ChEBI ID":"","Compound Name":"Ivermectin B1b","Ionization mode":"+","Mass":"860.4936","Retention Time":"9.8905","Score":"68.27","KEGG ID":"C07970","MS1 Composite Spectrum":"(861.5008, 8154.94)(862.5056, 4310.58)(863.5038, 4294.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H72 O14","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Kaempferol 3,5,7-trimethyl ether","Annotations":"Kaempferol 3,5,7-trimethyl ether [ C18 H16 O6, overall=81.51, db=81.51, Lipid ID=LMPK12112691, METLIN ID=51105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3,5,7-trimethyl ether","Ionization mode":"-","Mass":"328.0937","Retention Time":"5.76425","Score":"81.51","KEGG ID":"","MS1 Composite Spectrum":"(327.0864, 6547.73)(328.0903, 1355.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O6","Frequency":"4","HMP ID":"","LMP ID":"LMPK12112691"},{"Metabolite":"Kaempferol 3,5,7-trimethyl ether -6.0085","Annotations":"Kaempferol 3,5,7-trimethyl ether [ C18 H16 O6, overall=96.02, db=96.02, Lipid ID=LMPK12112691, METLIN ID=51105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3,5,7-trimethyl ether -6.0085","Ionization mode":"-","Mass":"328.0937","Retention Time":"6.0085","Score":"96.02","KEGG ID":"","MS1 Composite Spectrum":"(327.0865, 25447.09)(328.0899, 4465.14)(329.0963, 554.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O6","Frequency":"4","HMP ID":"","LMP ID":"LMPK12112691"},{"Metabolite":"Kanakugiol","Annotations":"Kanakugiol [ C19 H20 O6, overall=55.60, db=55.60, Lipid ID=LMPK12120362, METLIN ID=52165 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanakugiol","Ionization mode":"+","Mass":"344.1231","Retention Time":"3.904","Score":"55.6","KEGG ID":"","MS1 Composite Spectrum":"(367.1072, 1584.32)(345.1304, 7563.03)(346.1339, 2140.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O6","Frequency":"4","HMP ID":"","LMP ID":"LMPK12120362"},{"Metabolite":"Kanamycin -7.76425","Annotations":"Kanamycin [ C18 H36 N4 O11, overall=66.03, db=66.03, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanamycin -7.76425","Ionization mode":"-","Mass":"544.2611","Retention Time":"7.76425","Score":"66.03","KEGG ID":"C01822","MS1 Composite Spectrum":"(543.2539, 2632.76)(544.2571, 784.67)(545.2567, 689.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N4 O11","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Kni 102 -9.23575","Annotations":"Kni 102 [ C31 H41 N5 O7, overall=65.02, db=65.02, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ]","CAS Number":"139694-65-8","ChEBI ID":"","Compound Name":"Kni 102 -9.23575","Ionization mode":"-","Mass":"655.3201","Retention Time":"9.23575","Score":"65.02","KEGG ID":"C15654","MS1 Composite Spectrum":"(654.3128, 20064.8)(655.3157, 7980.49)(656.3268, 6252.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H41 N5 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"L-365260 -6.8895006","Annotations":"L-365260 [ C24 H22 N4 O2, overall=68.08, db=68.08, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ]","CAS Number":"118101-09-0","ChEBI ID":"","Compound Name":"L-365260 -6.8895006","Ionization mode":"-","Mass":"398.1744","Retention Time":"6.8895006","Score":"68.08","KEGG ID":"C15026","MS1 Composite Spectrum":"(397.1671, 4226.1)(398.1706, 831.62)(399.1791, 552.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"lambda Isostearic acid -14.18075","Annotations":"lambda Isostearic acid [ C18 H36 O2, overall=64.97, db=64.97, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ]","CAS Number":"31478-84-9","ChEBI ID":"","Compound Name":"lambda Isostearic acid -14.18075","Ionization mode":"-","Mass":"284.2707","Retention Time":"14.18075","Score":"64.97","KEGG ID":"","MS1 Composite Spectrum":"(283.2635, 3524.15)(284.2676, 1163.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA01020093"},{"Metabolite":"Lauroylcarnitine","Annotations":"Lauroylcarnitine [ C19 H38 N O4, overall=43.13, db=43.13, CAS ID=25518-54-1, METLIN ID=34490, HMP ID=HMDB02250 ]","CAS Number":"25518-54-1","ChEBI ID":"","Compound Name":"Lauroylcarnitine","Ionization mode":"+","Mass":"326.245","Retention Time":"12.13625","Score":"43.13","KEGG ID":"","MS1 Composite Spectrum":"(349.236, 2488.33)(344.2783, 2577.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N O4","Frequency":"4","HMP ID":"HMDB02250","LMP ID":""},{"Metabolite":"L-Dopa","Annotations":"L-Dopa [ C9 H11 N O4, overall=76.46, db=76.46, CAS ID=59-92-7, KEGG ID=C00355, METLIN ID=42, HMP ID=HMDB00181 ]","CAS Number":"59-92-7","ChEBI ID":"","Compound Name":"L-Dopa","Ionization mode":"+","Mass":"197.0698","Retention Time":"1.259","Score":"76.46","KEGG ID":"C00355","MS1 Composite Spectrum":"(198.0776, 63256.33)(199.0812, 6674.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4","Frequency":"4","HMP ID":"HMDB00181","LMP ID":""},{"Metabolite":"Lentiginosine +1.6305","Annotations":"Lentiginosine [ C8 H15 N O2, overall=78.39, db=78.39, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +1.6305","Ionization mode":"+","Mass":"157.111","Retention Time":"1.6305","Score":"78.39","KEGG ID":"C10155","MS1 Composite Spectrum":"(180.1023, 2997.41)(158.1182, 6387.61)(159.1178, 1496.91)(175.1448, 104718.35)(176.1454, 12229.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +5.353","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=78.71, db=78.71, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +5.353","Ionization mode":"+","Mass":"202.1323","Retention Time":"5.353","Score":"78.71","KEGG ID":"","MS1 Composite Spectrum":"(225.1219, 7685.95)(203.1399, 16401.31)(204.1411, 2177.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"L-gamma-glutamyl-L-isoleucine","Annotations":"L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=52.29, db=52.29, METLIN ID=62019, HMP ID=HMDB11170 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-gamma-glutamyl-L-isoleucine","Ionization mode":"+","Mass":"260.1372","Retention Time":"0.94025","Score":"52.29","KEGG ID":"","MS1 Composite Spectrum":"(283.1236, 1738.79)(261.1447, 18960.85)(262.1438, 5396.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"4","HMP ID":"HMDB11170","LMP ID":""},{"Metabolite":"L-gamma-glutamyl-L-isoleucine +3.8785","Annotations":"L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=97.15, db=97.15, METLIN ID=62019, HMP ID=HMDB11170 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-gamma-glutamyl-L-isoleucine +3.8785","Ionization mode":"+","Mass":"260.1378","Retention Time":"3.8785","Score":"97.15","KEGG ID":"","MS1 Composite Spectrum":"(243.1342, 9404.18)(283.1285, 7098.03)(284.1303, 1523.16)(261.1452, 76733.31)(262.1487, 10293.69)(263.149, 2209.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"4","HMP ID":"HMDB11170","LMP ID":""},{"Metabolite":"L-glycyl-L-hydroxyproline","Annotations":"L-glycyl-L-hydroxyproline [ C7 H12 N2 O4, overall=41.66, db=41.66, METLIN ID=62021, HMP ID=HMDB11173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-glycyl-L-hydroxyproline","Ionization mode":"+","Mass":"188.0811","Retention Time":"1.033","Score":"41.66","KEGG ID":"","MS1 Composite Spectrum":"(211.0725, 2984.96)(189.0881, 15790.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O4","Frequency":"4","HMP ID":"HMDB11173","LMP ID":""},{"Metabolite":"Lindenenone +1.35125","Annotations":"Lindenenone [ C15 H16 O2, overall=48.07, db=48.07, KEGG ID=C17424, METLIN ID=71680 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lindenenone +1.35125","Ionization mode":"+","Mass":"228.1131","Retention Time":"1.35125","Score":"48.07","KEGG ID":"C17424","MS1 Composite Spectrum":"(211.1101, 2424.69)(251.1045, 2303.54)(229.1204, 19816.13)(230.1247, 8058.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"lithocholic acid sulfate +5.6832504","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=58.09, db=58.09, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ]","CAS Number":"34669-57-3","ChEBI ID":"","Compound Name":"lithocholic acid sulfate +5.6832504","Ionization mode":"+","Mass":"456.258","Retention Time":"5.6832504","Score":"58.09","KEGG ID":"","MS1 Composite Spectrum":"(457.2639, 2228.53)(474.2919, 132866.97)(475.2945, 22206.63)(476.3, 1726.11)(930.5475, 5796.92)(931.5514, 2654.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"4","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"L-O-Methylthreonine +1.01875","Annotations":"L-O-Methylthreonine [ C5 H11 N O3, overall=87.46, db=87.46, CAS ID=88642-93-7, METLIN ID=44769 ]","CAS Number":"88642-93-7","ChEBI ID":"","Compound Name":"L-O-Methylthreonine +1.01875","Ionization mode":"+","Mass":"133.074","Retention Time":"1.01875","Score":"87.46","KEGG ID":"","MS1 Composite Spectrum":"(134.0813, 35493.53)(135.0845, 1848.42)(267.1528, 1407.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lonchocarpenin","Annotations":"Lonchocarpenin [ C27 H28 O6, overall=90.82, db=90.82, Lipid ID=LMPK12160024, KEGG ID=C10491, METLIN ID=53200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lonchocarpenin","Ionization mode":"-","Mass":"508.2107","Retention Time":"7.183","Score":"90.82","KEGG ID":"C10491","MS1 Composite Spectrum":"(507.2034, 6645.33)(508.2063, 2252.51)(509.2097, 850.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O6","Frequency":"4","HMP ID":"","LMP ID":"LMPK12160024"},{"Metabolite":"Loroxanthin ester/ Loroxanthin dodecenoate -10.588","Annotations":"Loroxanthin ester/ Loroxanthin dodecenoate [ C52 H76 O4, overall=57.94, db=57.94, Lipid ID=LMPR01070157, METLIN ID=41412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Loroxanthin ester/ Loroxanthin dodecenoate -10.588","Ionization mode":"-","Mass":"828.5913","Retention Time":"10.588","Score":"57.94","KEGG ID":"","MS1 Composite Spectrum":"(827.5841, 3593.34)(828.5877, 1619.36)(809.5741, 3700.27)(810.5745, 1321.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H76 O4","Frequency":"4","HMP ID":"","LMP ID":"LMPR01070157"},{"Metabolite":"Lumichrome","Annotations":"Lumichrome [ C12 H10 N4 O2, overall=71.85, db=71.85, CAS ID=1086-80-2, KEGG ID=C01727, METLIN ID=64742 ]","CAS Number":"1086-80-2","ChEBI ID":"","Compound Name":"Lumichrome","Ionization mode":"-","Mass":"242.0789","Retention Time":"1.388","Score":"71.85","KEGG ID":"C01727","MS1 Composite Spectrum":"(241.0719, 4373.22)(242.0718, 1242.84)(243.0593, 1832.94)(301.0925, 6301.86)(302.0945, 1387.4)(287.0768, 8555.46)(288.0789, 1511.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lumula","Annotations":"Lumula [ C24 H43 N O4, overall=81.73, db=81.73, METLIN ID=45688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lumula","Ionization mode":"+","Mass":"409.3192","Retention Time":"9.72975","Score":"81.73","KEGG ID":"","MS1 Composite Spectrum":"(410.3258, 18606.79)(411.3299, 4730.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H43 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lupulone -9.66325","Annotations":"Lupulone [ C26 H38 O4, overall=73.28, db=73.28, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ]","CAS Number":"468-28-0","ChEBI ID":"","Compound Name":"Lupulone -9.66325","Ionization mode":"-","Mass":"414.2731","Retention Time":"9.66325","Score":"73.28","KEGG ID":"C10706","MS1 Composite Spectrum":"(873.5458, 1880.79)(874.5504, 1237.6)(413.266, 1398.77)(459.2713, 17347.18)(460.2748, 4888.54)(461.279, 920.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilinogen +8.00525","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=95.82, db=95.82, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen +8.00525","Ionization mode":"+","Mass":"596.3566","Retention Time":"8.00525","Score":"95.82","KEGG ID":"C05789","MS1 Composite Spectrum":"(619.3456, 3690.0)(620.3474, 1747.61)(597.3639, 12878.3)(598.3676, 4675.64)(599.3693, 1463.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lusitanicoside","Annotations":"Lusitanicoside [ C21 H30 O10, overall=67.43, db=67.43, CAS ID=499-35-4, KEGG ID=C10474, METLIN ID=68347 ]","CAS Number":"499-35-4","ChEBI ID":"","Compound Name":"Lusitanicoside","Ionization mode":"+","Mass":"464.162","Retention Time":"1.0525","Score":"67.43","KEGG ID":"C10474","MS1 Composite Spectrum":"(465.1692, 19447.34)(466.1718, 4328.8)(467.1822, 1380.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lycorine","Annotations":"Lycorine [ C16 H17 N O4, overall=74.58, db=74.58, CAS ID=476-28-8, METLIN ID=43822 ]","CAS Number":"476-28-8","ChEBI ID":"","Compound Name":"Lycorine","Ionization mode":"+","Mass":"287.1168","Retention Time":"3.62025","Score":"74.58","KEGG ID":"","MS1 Composite Spectrum":"(288.124, 24182.29)(289.1275, 5823.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lyngbyatoxin +5.92225","Annotations":"Lyngbyatoxin [ C27 H39 N3 O2, overall=72.85, db=72.85, CAS ID=70497-14-2, KEGG ID=C15720, METLIN ID=71051 ]","CAS Number":"70497-14-2","ChEBI ID":"","Compound Name":"Lyngbyatoxin +5.92225","Ionization mode":"+","Mass":"459.2873","Retention Time":"5.92225","Score":"72.85","KEGG ID":"C15720","MS1 Composite Spectrum":"(460.2945, 323861.8)(461.2968, 47145.87)(462.2994, 2599.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Gly Arg","Annotations":"Lys Gly Arg [ C14 H29 N7 O4, overall=58.22, db=58.22, METLIN ID=15722 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Gly Arg","Ionization mode":"+","Mass":"381.2084","Retention Time":"6.2642503","Score":"58.22","KEGG ID":"","MS1 Composite Spectrum":"(382.2161, 5318.51)(383.2177, 1725.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N7 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His","Annotations":"Lys His [ C12 H21 N5 O3, overall=87.23, db=87.23, METLIN ID=23782 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His","Ionization mode":"+","Mass":"305.1478","Retention Time":"1.3835001","Score":"87.23","KEGG ID":"","MS1 Composite Spectrum":"(288.1444, 10023.61)(306.1551, 33587.44)(307.1581, 4887.9)(308.1554, 1704.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His Lys -7.76425","Annotations":"Lys His Lys [ C18 H33 N7 O4, overall=97.24, db=97.24, METLIN ID=20693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His Lys -7.76425","Ionization mode":"-","Mass":"471.2811","Retention Time":"7.76425","Score":"97.24","KEGG ID":"","MS1 Composite Spectrum":"(470.2734, 34642.96)(471.2759, 9489.49)(472.2801, 2259.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N7 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Lys +13.0252495","Annotations":"Lys Lys Lys [ C18 H38 N6 O4, overall=79.59, db=79.59, METLIN ID=18451 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Lys +13.0252495","Ionization mode":"+","Mass":"419.3247","Retention Time":"13.0252495","Score":"79.59","KEGG ID":"","MS1 Composite Spectrum":"(420.3319, 76718.33)(421.3352, 19770.24)(422.3394, 3913.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N6 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Met Lys","Annotations":"Lys Met Lys [ C17 H35 N5 O4 S, overall=79.62, db=79.62, METLIN ID=23354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Met Lys","Ionization mode":"+","Mass":"413.7546","Retention Time":"6.092","Score":"79.62","KEGG ID":"","MS1 Composite Spectrum":"(414.7624, 6359.07)(828.5164, 29628.21)(829.5203, 11692.19)(830.5227, 3498.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N5 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lysine +0.948","Annotations":"Lysine [ C6 H14 N2 O2, overall=46.12, db=46.12, KEGG ID=C16440, METLIN ID=71200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lysine +0.948","Ionization mode":"+","Mass":"73.0524","Retention Time":"0.948","Score":"46.12","KEGG ID":"C16440","MS1 Composite Spectrum":"(56.049, 2589.82)(74.0598, 9478.36)(147.1123, 27803.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys-Nap-OH +1.6275","Annotations":"Lys-Nap-OH [ C24 H25 N3 O6, overall=51.52, db=51.52, METLIN ID=65329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys-Nap-OH +1.6275","Ionization mode":"+","Mass":"451.1712","Retention Time":"1.6275","Score":"51.52","KEGG ID":"","MS1 Composite Spectrum":"(474.1616, 6130.93)(475.1748, 1785.07)(476.1737, 2410.49)(452.1773, 6596.61)(453.1848, 2014.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H25 N3 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys-Val-OH","Annotations":"Lys-Val-OH [ C16 H23 N3 O6, overall=96.35, db=96.35, METLIN ID=65128 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys-Val-OH","Ionization mode":"+","Mass":"370.1853","Retention Time":"3.92425","Score":"96.35","KEGG ID":"","MS1 Composite Spectrum":"(371.1926, 33287.48)(372.195, 6894.22)(373.1982, 2110.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +4.07375","Annotations":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid [ C19 H20 O4, overall=61.30, db=61.30, KEGG ID=C14935, METLIN ID=70437 ]","CAS Number":"","ChEBI ID":"","Compound Name":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +4.07375","Ionization mode":"+","Mass":"312.134","Retention Time":"4.07375","Score":"61.3","KEGG ID":"C14935","MS1 Composite Spectrum":"(335.1211, 2918.99)(313.1415, 7400.18)(314.1522, 2291.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Maculosine -6.6380005","Annotations":"Maculosine [ C17 H17 N O6, overall=83.82, db=83.82, KEGG ID=C10718, METLIN ID=68524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Maculosine -6.6380005","Ionization mode":"-","Mass":"377.1101","Retention Time":"6.6380005","Score":"83.82","KEGG ID":"C10718","MS1 Composite Spectrum":"(376.1028, 12057.93)(377.1057, 3534.4)(378.1077, 506.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Malic acid","Annotations":"Malic acid [ C4 H6 O5, overall=85.27, db=85.27, Lipid ID=LMFA01170115, CAS ID=6915-15-7, KEGG ID=C03668, METLIN ID=118 ]","CAS Number":"6915-15-7","ChEBI ID":"","Compound Name":"Malic acid","Ionization mode":"-","Mass":"134.0218","Retention Time":"1.1070001","Score":"85.27","KEGG ID":"C03668","MS1 Composite Spectrum":"(133.0145, 44290.33)(134.0178, 2978.27)(115.0039, 5653.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5","Frequency":"4","HMP ID":"","LMP ID":"LMFA01170115"},{"Metabolite":"MC-6063","Annotations":"MC-6063 [ C14 H9 Cl F N O5, overall=65.75, db=65.75, KEGG ID=C11069, METLIN ID=68812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MC-6063","Ionization mode":"+","Mass":"342.0391","Retention Time":"1.0515","Score":"65.75","KEGG ID":"C11069","MS1 Composite Spectrum":"(343.0464, 22433.51)(344.048, 3684.7)(345.0445, 10303.13)(346.0471, 1143.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl F N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Mecarbinzid","Annotations":"Mecarbinzid [ C13 H16 N4 O3 S, overall=86.41, db=86.41, CAS ID=27386-64-7, KEGG ID=C18942, METLIN ID=72702 ]","CAS Number":"27386-64-7","ChEBI ID":"","Compound Name":"Mecarbinzid","Ionization mode":"-","Mass":"308.0922","Retention Time":"4.63175","Score":"86.41","KEGG ID":"C18942","MS1 Composite Spectrum":"(307.0849, 21554.08)(308.0879, 3263.06)(309.0838, 1239.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Mefruside","Annotations":"Mefruside [ C13 H19 Cl N2 O5 S2, overall=60.96, db=60.96, CAS ID=7195-27-9, METLIN ID=1107 ]","CAS Number":"7195-27-9","ChEBI ID":"","Compound Name":"Mefruside","Ionization mode":"-","Mass":"428.0442","Retention Time":"5.59125","Score":"60.96","KEGG ID":"","MS1 Composite Spectrum":"(427.0369, 5300.88)(428.0399, 879.61)(429.0341, 3041.97)(430.0371, 726.05)(431.0326, 593.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2 O5 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen +11.68575","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=75.25, db=75.25, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +11.68575","Ionization mode":"+","Mass":"592.3258","Retention Time":"11.68575","Score":"75.25","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3133, 2041.32)(593.333, 13598.56)(594.3369, 4834.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"4","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen +9.18825","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=74.40, db=74.40, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +9.18825","Ionization mode":"+","Mass":"592.3265","Retention Time":"9.18825","Score":"74.4","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3163, 464782.97)(616.3188, 187345.7)(1207.6393, 69763.82)(1208.6417, 53173.12)(1209.6495, 47233.63)(1210.654, 24248.93)(593.3333, 1055828.8)(594.3377, 382235.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"4","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Met Asn His -7.684","Annotations":"Met Asn His [ C15 H24 N6 O5 S, overall=92.22, db=92.22, METLIN ID=23081 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Asn His -7.684","Ionization mode":"-","Mass":"400.1541","Retention Time":"7.684","Score":"92.22","KEGG ID":"","MS1 Composite Spectrum":"(399.1468, 12988.39)(400.15, 2842.82)(401.1474, 1135.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N6 O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +3.6437502","Annotations":"Metamitron [ C10 H10 N4 O, overall=83.49, db=83.49, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +3.6437502","Ionization mode":"+","Mass":"202.0846","Retention Time":"3.6437502","Score":"83.49","KEGG ID":"C10930","MS1 Composite Spectrum":"(185.0813, 8831.52)(225.0736, 16209.47)(226.0767, 1955.8)(203.0919, 35270.45)(204.0941, 4033.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Methylmethionine sulfonium salt +1.6495","Annotations":"Methylmethionine sulfonium salt [ C6 H14 N O2 S, overall=47.93, db=47.93, CAS ID=1115-84-0, KEGG ID=C04078, METLIN ID=66110 ]","CAS Number":"1115-84-0","ChEBI ID":"","Compound Name":"Methylmethionine sulfonium salt +1.6495","Ionization mode":"+","Mass":"163.0673","Retention Time":"1.6495","Score":"47.93","KEGG ID":"C04078","MS1 Composite Spectrum":"(164.0745, 5991.26)(165.0747, 1445.88)(166.0746, 4559.37)(181.1033, 3582.72)(344.1684, 1365.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Methylselenopyruvate","Annotations":"Methylselenopyruvate [ C4 H6 O3 Se, overall=33.84, db=33.84, KEGG ID=C18904, METLIN ID=72665 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methylselenopyruvate","Ionization mode":"+","Mass":"215.9438","Retention Time":"0.839","Score":"33.84","KEGG ID":"C18904","MS1 Composite Spectrum":"(198.9406, 18141.86)(199.9417, 2971.66)(200.9392, 2937.94)(216.9507, 4639.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O3 Se","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"MGK 264","Annotations":"MGK 264 [ C17 H25 N O2, overall=64.89, db=64.89, CAS ID=113-48-4, KEGG ID=C18795, METLIN ID=72564 ]","CAS Number":"113-48-4","ChEBI ID":"","Compound Name":"MGK 264","Ionization mode":"+","Mass":"297.1708","Retention Time":"9.12525","Score":"64.89","KEGG ID":"C18795","MS1 Composite Spectrum":"(298.1781, 16697.15)(299.1799, 1287.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin -7.5497503","Annotations":"Microlenin [ C29 H34 O7, overall=78.87, db=78.87, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -7.5497503","Ionization mode":"-","Mass":"494.2302","Retention Time":"7.5497503","Score":"78.87","KEGG ID":"C09510","MS1 Composite Spectrum":"(493.2229, 6698.63)(494.2263, 1993.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"MID42323:1?,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1?,25-dihydroxy-26","Annotations":"MID42323:1?,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1?,25-dihydroxy-26 [ C29 H42 O3, overall=78.93, db=78.93, Lipid ID=LMST03020392, METLIN ID=42323 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42323:1?,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1?,25-dihydroxy-26","Ionization mode":"+","Mass":"438.3139","Retention Time":"13.0955","Score":"78.93","KEGG ID":"","MS1 Composite Spectrum":"(439.3211, 8566.57)(440.3241, 2290.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H42 O3","Frequency":"4","HMP ID":"","LMP ID":"LMST03020392"},{"Metabolite":"MID84217:(23S,25R)-14alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2","Annotations":"MID84217:(23S,25R)-14alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 [ C40 H66 O15, overall=47.57, db=47.57, Lipid ID=LMST01080061, METLIN ID=84217 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID84217:(23S,25R)-14alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2","Ionization mode":"+","Mass":"786.4482","Retention Time":"0.898","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(809.4346, 3701.65)(810.4352, 3495.75)(811.4326, 3853.54)(804.4742, 6440.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H66 O15","Frequency":"4","HMP ID":"","LMP ID":"LMST01080061"},{"Metabolite":"Midodrine +1.40025","Annotations":"Midodrine [ C12 H18 N2 O4, overall=47.33, db=47.33, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine +1.40025","Ionization mode":"+","Mass":"254.1283","Retention Time":"1.40025","Score":"47.33","KEGG ID":"C07890","MS1 Composite Spectrum":"(237.122, 3319.46)(255.1342, 9221.9)(272.1646, 5248.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Midodrine +1.63325","Annotations":"Midodrine [ C12 H18 N2 O4, overall=57.45, db=57.45, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine +1.63325","Ionization mode":"+","Mass":"254.1274","Retention Time":"1.63325","Score":"57.45","KEGG ID":"C07890","MS1 Composite Spectrum":"(237.1223, 2317.8)(255.1349, 16002.02)(256.1326, 4174.6)(272.165, 2965.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Midodrine -3.79725","Annotations":"Midodrine [ C12 H18 N2 O4, overall=86.02, db=86.02, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine -3.79725","Ionization mode":"-","Mass":"254.1262","Retention Time":"3.79725","Score":"86.02","KEGG ID":"C07890","MS1 Composite Spectrum":"(253.1189, 10122.01)(254.1222, 1433.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Miserotoxin +0.96575004","Annotations":"Miserotoxin [ C9 H17 N O8, overall=78.05, db=78.05, CAS ID=24502-76-9, KEGG ID=C08507, METLIN ID=67029 ]","CAS Number":"24502-76-9","ChEBI ID":"","Compound Name":"Miserotoxin +0.96575004","Ionization mode":"+","Mass":"267.0943","Retention Time":"0.96575004","Score":"78.05","KEGG ID":"C08507","MS1 Composite Spectrum":"(268.1016, 34621.56)(269.107, 3489.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"ML-236C","Annotations":"ML-236C [ C18 H26 O3, overall=68.54, db=68.54, CAS ID=58889-18-2, KEGG ID=C14043, METLIN ID=69766 ]","CAS Number":"58889-18-2","ChEBI ID":"","Compound Name":"ML-236C","Ionization mode":"+","Mass":"312.1694","Retention Time":"3.7584999","Score":"68.54","KEGG ID":"C14043","MS1 Composite Spectrum":"(313.1771, 14873.03)(314.1816, 3333.43)(315.186, 2909.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine","Annotations":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine [ C28 H42 N2 O3 S, overall=75.18, db=75.18, Lipid ID=LMFA08020053, METLIN ID=36721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine","Ionization mode":"+","Mass":"486.2922","Retention Time":"6.1815","Score":"75.18","KEGG ID":"","MS1 Composite Spectrum":"(487.2995, 118962.69)(488.3023, 20149.76)(489.3048, 1552.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N2 O3 S","Frequency":"4","HMP ID":"","LMP ID":"LMFA08020053"},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine +4.3232503","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=60.65, db=60.65, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ]","CAS Number":"2018-66-8","ChEBI ID":"","Compound Name":"N(alpha)-Benzyloxycarbonyl-L-leucine +4.3232503","Ionization mode":"+","Mass":"265.132","Retention Time":"4.3232503","Score":"60.65","KEGG ID":"C04335","MS1 Composite Spectrum":"(288.1244, 4143.27)(266.1392, 19254.08)(267.14, 5461.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine","Annotations":"N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine [ C29 H33 N O3, overall=59.52, db=59.52, KEGG ID=C15328, METLIN ID=70801 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine","Ionization mode":"+","Mass":"460.2761","Retention Time":"5.4055","Score":"59.52","KEGG ID":"C15328","MS1 Composite Spectrum":"(461.2833, 13087.55)(462.2803, 3478.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H33 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-[(diphenylmethoxy)acetyl]-Glutamine +4.945","Annotations":"N-[(diphenylmethoxy)acetyl]-Glutamine [ C20 H22 N2 O5, overall=80.84, db=80.84, CAS ID=, METLIN ID=2322 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-[(diphenylmethoxy)acetyl]-Glutamine +4.945","Ionization mode":"+","Mass":"387.1798","Retention Time":"4.945","Score":"80.84","KEGG ID":"","MS1 Composite Spectrum":"(388.1871, 9435.69)(389.1899, 2497.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N6,N6,O-Tridemethylpuromycin-5'-phosphate","Annotations":"N6,N6,O-Tridemethylpuromycin-5'-phosphate [ C19 H24 N7 O8 P, overall=73.58, db=73.58, CAS ID=, KEGG ID=C07027, METLIN ID=64573 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N6,N6,O-Tridemethylpuromycin-5'-phosphate","Ionization mode":"-","Mass":"555.1461","Retention Time":"3.482","Score":"73.58","KEGG ID":"C07027","MS1 Composite Spectrum":"(554.1388, 8209.5)(555.1432, 2219.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N7 O8 P","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylimidazole +1.0175","Annotations":"N-Acetylimidazole [ C5 H6 N2 O, overall=47.60, db=47.60, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ]","CAS Number":"2466-76-4","ChEBI ID":"","Compound Name":"N-Acetylimidazole +1.0175","Ionization mode":"+","Mass":"110.0475","Retention Time":"1.0175","Score":"47.6","KEGG ID":"C02560","MS1 Composite Spectrum":"(111.0551, 3579.68)(238.1299, 3694.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-L-2-amino-6-oxopimelate -1.61025","Annotations":"N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=27.78, db=27.78, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-L-2-amino-6-oxopimelate -1.61025","Ionization mode":"-","Mass":"231.0747","Retention Time":"1.61025","Score":"27.78","KEGG ID":"C05539","MS1 Composite Spectrum":"(230.0669, 3304.62)(290.0879, 3310.1)(291.0822, 1213.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Nafoxidine +6.17575","Annotations":"Nafoxidine [ C29 H31 N O2, overall=55.29, db=55.29, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ]","CAS Number":"1845-11-0","ChEBI ID":"","Compound Name":"Nafoxidine +6.17575","Ionization mode":"+","Mass":"425.2384","Retention Time":"6.17575","Score":"55.29","KEGG ID":"C14212","MS1 Composite Spectrum":"(443.273, 8319.28)(444.2745, 2208.1)(868.5089, 1933.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H31 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Naphthyl-2-hydroxymethyl-succinyl CoA","Annotations":"Naphthyl-2-hydroxymethyl-succinyl CoA [ C36 H48 N7 O20 P3 S, overall=36.82, db=36.82, KEGG ID=C14118, METLIN ID=69812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Naphthyl-2-hydroxymethyl-succinyl CoA","Ionization mode":"-","Mass":"1101.2152","Retention Time":"0.88975","Score":"36.82","KEGG ID":"C14118","MS1 Composite Spectrum":"(1100.2015, 2675.71)(1101.1989, 2216.9)(1102.1907, 2898.43)(1082.1987, 3048.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H48 N7 O20 P3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzylformamide","Annotations":"N-Benzylformamide [ C8 H9 N O, overall=65.19, db=65.19, CAS ID=6343-54-0, KEGG ID=C15561, METLIN ID=70966 ]","CAS Number":"6343-54-0","ChEBI ID":"","Compound Name":"N-Benzylformamide","Ionization mode":"+","Mass":"135.0685","Retention Time":"1.63825","Score":"65.19","KEGG ID":"C15561","MS1 Composite Spectrum":"(293.1235, 2306.06)(136.0758, 10980.0)(137.0763, 1877.75)(271.1413, 3168.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzyloxycarbonylglycine","Annotations":"N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=36.13, db=36.13, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ]","CAS Number":"1138-80-3","ChEBI ID":"","Compound Name":"N-Benzyloxycarbonylglycine","Ionization mode":"+","Mass":"209.0705","Retention Time":"1.6245","Score":"36.13","KEGG ID":"C03710","MS1 Composite Spectrum":"(210.079, 3270.28)(227.1043, 8454.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzyloxycarbonylglycine -3.06875","Annotations":"N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=47.56, db=47.56, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ]","CAS Number":"1138-80-3","ChEBI ID":"","Compound Name":"N-Benzyloxycarbonylglycine -3.06875","Ionization mode":"-","Mass":"209.0689","Retention Time":"3.06875","Score":"47.56","KEGG ID":"C03710","MS1 Composite Spectrum":"(208.061, 2555.32)(254.0669, 4280.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butyl-2-cyanoacrylate","Annotations":"n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=46.93, db=46.93, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ]","CAS Number":"25154-80-7","ChEBI ID":"","Compound Name":"n-Butyl-2-cyanoacrylate","Ionization mode":"+","Mass":"153.0793","Retention Time":"1.3965","Score":"46.93","KEGG ID":"C13415","MS1 Composite Spectrum":"(154.0866, 38516.04)(171.1132, 12950.92)(324.1923, 2334.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butylbenzene +10.38575","Annotations":"n-Butylbenzene [ C10 H14, overall=85.50, db=85.50, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ]","CAS Number":"104-51-8","ChEBI ID":"","Compound Name":"n-Butylbenzene +10.38575","Ionization mode":"+","Mass":"152.1204","Retention Time":"10.38575","Score":"85.5","KEGG ID":"C18150","MS1 Composite Spectrum":"(135.1172, 26864.58)(136.1197, 3091.9)(153.1278, 11221.72)(154.131, 1866.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide +2.7629998","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=83.23, db=83.23, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide +2.7629998","Ionization mode":"+","Mass":"127.0997","Retention Time":"2.7629998","Score":"83.23","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.1066, 11827.24)(129.1091, 415.26)(145.1336, 26484.65)(146.135, 2613.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-depyridomethyl-Indinavir","Annotations":"N-depyridomethyl-Indinavir [ C30 H42 N4 O4, overall=80.69, db=80.69, CAS ID=150323-38-9, METLIN ID=822 ]","CAS Number":"150323-38-9","ChEBI ID":"","Compound Name":"N-depyridomethyl-Indinavir","Ionization mode":"+","Mass":"544.3028","Retention Time":"7.34925","Score":"80.69","KEGG ID":"","MS1 Composite Spectrum":"(545.3101, 9404.82)(546.3147, 3427.0)(547.3215, 1314.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Neoilludin A +6.127","Annotations":"Neoilludin A [ C15 H22 O6, overall=78.68, db=78.68, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A +6.127","Ionization mode":"+","Mass":"298.1423","Retention Time":"6.127","Score":"78.68","KEGG ID":"C19956","MS1 Composite Spectrum":"(321.1319, 26262.46)(322.1348, 5178.69)(323.143, 2120.87)(299.1486, 11293.46)(300.1532, 2675.03)(316.1766, 3046.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Neurodazine","Annotations":"Neurodazine [ C27 H21 Cl N2 O3, overall=72.71, db=72.71, CAS ID=937807-66-4, METLIN ID=64807 ]","CAS Number":"937807-66-4","ChEBI ID":"","Compound Name":"Neurodazine","Ionization mode":"-","Mass":"516.1478","Retention Time":"9.36725","Score":"72.71","KEGG ID":"","MS1 Composite Spectrum":"(515.1405, 7861.75)(516.1442, 2395.15)(517.1384, 4282.56)(518.141, 1357.97)(519.1379, 789.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H21 Cl N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Neurodazine -9.8785","Annotations":"Neurodazine [ C27 H21 Cl N2 O3, overall=66.55, db=66.55, CAS ID=937807-66-4, METLIN ID=64807 ]","CAS Number":"937807-66-4","ChEBI ID":"","Compound Name":"Neurodazine -9.8785","Ionization mode":"-","Mass":"516.1475","Retention Time":"9.8785","Score":"66.55","KEGG ID":"","MS1 Composite Spectrum":"(515.1402, 7537.49)(516.1432, 2234.27)(517.1387, 5008.72)(518.1432, 1353.61)(519.1367, 1060.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H21 Cl N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-heptanoyl-homoserine lactone +5.69275","Annotations":"N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=84.91, db=84.91, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ]","CAS Number":"177158-20-2","ChEBI ID":"","Compound Name":"N-heptanoyl-homoserine lactone +5.69275","Ionization mode":"+","Mass":"213.1374","Retention Time":"5.69275","Score":"84.91","KEGG ID":"C11844","MS1 Composite Spectrum":"(236.1275, 7930.73)(237.1218, 1283.86)(214.1445, 83908.82)(215.1473, 10378.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Niridazole","Annotations":"Niridazole [ C6 H6 N4 O3 S, overall=87.84, db=87.84, CAS ID=61-57-4, KEGG ID=C19268, METLIN ID=72986 ]","CAS Number":"61-57-4","ChEBI ID":"","Compound Name":"Niridazole","Ionization mode":"-","Mass":"214.0145","Retention Time":"0.91999996","Score":"87.84","KEGG ID":"C19268","MS1 Composite Spectrum":"(213.0072, 36139.28)(214.0108, 2737.1)(215.0046, 1983.02)(259.0117, 755.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N'-Nitrosoanabasine -9.5245","Annotations":"N'-Nitrosoanabasine [ C10 H13 N3 O, overall=74.08, db=74.08, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ]","CAS Number":"37620-20-5","ChEBI ID":"","Compound Name":"N'-Nitrosoanabasine -9.5245","Ionization mode":"-","Mass":"237.1124","Retention Time":"9.5245","Score":"74.08","KEGG ID":"C19477","MS1 Composite Spectrum":"(236.1053, 4789.97)(237.1083, 859.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosodi-n-propylamine","Annotations":"N-Nitrosodi-n-propylamine [ C6 H14 N2 O, overall=75.49, db=75.49, CAS ID=621-64-7, KEGG ID=C19279, METLIN ID=72997 ]","CAS Number":"621-64-7","ChEBI ID":"","Compound Name":"N-Nitrosodi-n-propylamine","Ionization mode":"+","Mass":"130.1109","Retention Time":"1.26275","Score":"75.49","KEGG ID":"C19279","MS1 Composite Spectrum":"(153.1003, 3177.98)(131.1182, 17609.99)(132.1163, 1815.85)(261.2291, 2385.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Nojirimycin","Annotations":"Nojirimycin [ C6 H13 N O5, overall=85.00, db=85.00, CAS ID=15218-38-9, KEGG ID=C06763, METLIN ID=66528 ]","CAS Number":"15218-38-9","ChEBI ID":"","Compound Name":"Nojirimycin","Ionization mode":"+","Mass":"179.0796","Retention Time":"0.96","Score":"85","KEGG ID":"C06763","MS1 Composite Spectrum":"(162.0768, 24279.94)(163.08, 2285.86)(202.0715, 2341.2)(180.0869, 33911.89)(181.0911, 2743.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Norcodeine","Annotations":"Norcodeine [ C17 H19 N O3, overall=83.23, db=83.23, CAS ID=467-15-2, METLIN ID=1910 ]","CAS Number":"467-15-2","ChEBI ID":"","Compound Name":"Norcodeine","Ionization mode":"+","Mass":"285.137","Retention Time":"4.8545","Score":"83.23","KEGG ID":"","MS1 Composite Spectrum":"(286.1443, 12820.63)(287.1478, 2750.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Norselic acid E","Annotations":"Norselic acid E [ C31 H42 O5, overall=39.04, db=39.04, Lipid ID=LMST01040190, METLIN ID=84126 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Norselic acid E","Ionization mode":"+","Mass":"516.2845","Retention Time":"10.1397505","Score":"39.04","KEGG ID":"","MS1 Composite Spectrum":"(517.2918, 4756.62)(518.2883, 2389.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H42 O5","Frequency":"4","HMP ID":"","LMP ID":"LMST01040190"},{"Metabolite":"NSC 23766","Annotations":"NSC 23766 [ C24 H35 N7, overall=30.45, db=30.45, CAS ID=1177865-17-6, METLIN ID=45485 ]","CAS Number":"1177865-17-6","ChEBI ID":"","Compound Name":"NSC 23766","Ionization mode":"+","Mass":"426.2471","Retention Time":"6.6657495","Score":"30.45","KEGG ID":"","MS1 Composite Spectrum":"(444.2817, 8185.81)(870.528, 7669.12)(871.5305, 3921.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35 N7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl valine +13.3745","Annotations":"N-stearoyl valine [ C23 H45 N O3, overall=79.24, db=79.24, Lipid ID=LMFA08020122, METLIN ID=75504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl valine +13.3745","Ionization mode":"+","Mass":"405.3219","Retention Time":"13.3745","Score":"79.24","KEGG ID":"","MS1 Composite Spectrum":"(406.3292, 9099.66)(407.333, 2754.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H45 N O3","Frequency":"4","HMP ID":"","LMP ID":"LMFA08020122"},{"Metabolite":"N-tetradecanoyl-L-Homoserine lactone","Annotations":"N-tetradecanoyl-L-Homoserine lactone [ C18 H33 N O3, overall=40.38, db=40.38, CAS ID=202284-87-5, METLIN ID=64716 ]","CAS Number":"202284-87-5","ChEBI ID":"","Compound Name":"N-tetradecanoyl-L-Homoserine lactone","Ionization mode":"+","Mass":"311.2447","Retention Time":"9.257","Score":"40.38","KEGG ID":"","MS1 Composite Spectrum":"(334.2342, 1767.48)(312.2518, 2212.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"O-?-D-Xylosylzeatin","Annotations":"O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=89.37, db=89.37, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-?-D-Xylosylzeatin","Ionization mode":"+","Mass":"351.1549","Retention Time":"3.2277498","Score":"89.37","KEGG ID":"C03300","MS1 Composite Spectrum":"(352.1621, 36864.27)(353.1666, 8016.74)(354.1696, 2054.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N5 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine -3.1675","Annotations":"Olanzapine [ C17 H20 N4 S, overall=71.35, db=71.35, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine -3.1675","Ionization mode":"-","Mass":"312.1415","Retention Time":"3.1675","Score":"71.35","KEGG ID":"C07322","MS1 Composite Spectrum":"(311.1342, 15786.62)(312.1376, 2252.31)(357.139, 4275.81)(358.1424, 858.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"4","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olomoucine +1.6377499","Annotations":"Olomoucine [ C15 H18 N6 O, overall=94.57, db=94.57, CAS ID=101622-51-9, METLIN ID=45229 ]","CAS Number":"101622-51-9","ChEBI ID":"","Compound Name":"Olomoucine +1.6377499","Ionization mode":"+","Mass":"298.1533","Retention Time":"1.6377499","Score":"94.57","KEGG ID":"","MS1 Composite Spectrum":"(299.1606, 44608.71)(300.1638, 9264.35)(301.1656, 2058.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N6 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Onitin","Annotations":"Onitin [ C15 H22 O2, overall=82.86, db=82.86, METLIN ID=53510 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Onitin","Ionization mode":"-","Mass":"234.1609","Retention Time":"11.446751","Score":"82.86","KEGG ID":"","MS1 Composite Spectrum":"(233.1543, 3058.68)(234.1568, 574.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"ortho-Aminoazotoluene +4.1015","Annotations":"ortho-Aminoazotoluene [ C14 H15 N3, overall=61.45, db=61.45, CAS ID=97-56-3, KEGG ID=C19188, METLIN ID=72917 ]","CAS Number":"97-56-3","ChEBI ID":"","Compound Name":"ortho-Aminoazotoluene +4.1015","Ionization mode":"+","Mass":"247.1079","Retention Time":"4.1015","Score":"61.45","KEGG ID":"C19188","MS1 Composite Spectrum":"(248.1146, 16001.85)(249.1212, 3626.63)(250.1212, 4033.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H15 N3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"o-Veratraldehyde","Annotations":"o-Veratraldehyde [ C9 H10 O3, overall=82.34, db=82.34, CAS ID=86-51-1, METLIN ID=44644 ]","CAS Number":"86-51-1","ChEBI ID":"","Compound Name":"o-Veratraldehyde","Ionization mode":"-","Mass":"166.0624","Retention Time":"5.6049995","Score":"82.34","KEGG ID":"","MS1 Composite Spectrum":"(165.0551, 11836.9)(166.0585, 1549.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PA(12:0/0:0) +3.831","Annotations":"PA(12:0/0:0) [ C15 H31 O7 P, overall=23.58, db=23.58, Lipid ID=LMGP10050015, METLIN ID=82334 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(12:0/0:0) +3.831","Ionization mode":"+","Mass":"354.1798","Retention Time":"3.831","Score":"23.58","KEGG ID":"","MS1 Composite Spectrum":"(377.1733, 1181.15)(355.1867, 4690.36)(356.1816, 1799.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 O7 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP10050015"},{"Metabolite":"PA(17:0/22:0)","Annotations":"PA(17:0/22:0) [ C42 H83 O8 P, overall=43.65, db=43.65, Lipid ID=LMGP10010242, METLIN ID=81408 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(17:0/22:0)","Ionization mode":"+","Mass":"746.5834","Retention Time":"0.90300006","Score":"43.65","KEGG ID":"","MS1 Composite Spectrum":"(769.5736, 16807.4)(764.6162, 13326.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H83 O8 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP10010242"},{"Metabolite":"Paclobutrazol","Annotations":"Paclobutrazol [ C15 H20 Cl N3 O, overall=60.51, db=60.51, CAS ID=76738-62-0, KEGG ID=C18479, METLIN ID=72285 ]","CAS Number":"76738-62-0","ChEBI ID":"","Compound Name":"Paclobutrazol","Ionization mode":"+","Mass":"310.1531","Retention Time":"4.494","Score":"60.51","KEGG ID":"C18479","MS1 Composite Spectrum":"(311.1601, 10733.88)(312.163, 2692.94)(313.1572, 3639.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 Cl N3 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Palmitoyl dopamine +8.312","Annotations":"Palmitoyl dopamine [ C24 H41 N O3, overall=79.15, db=79.15, CAS ID=136181-87-8, METLIN ID=43427 ]","CAS Number":"136181-87-8","ChEBI ID":"","Compound Name":"Palmitoyl dopamine +8.312","Ionization mode":"+","Mass":"391.3084","Retention Time":"8.312","Score":"79.15","KEGG ID":"","MS1 Composite Spectrum":"(392.3157, 9193.06)(393.3184, 2821.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pantetheine","Annotations":"Pantetheine [ C11 H22 N2 O4 S, overall=37.12, db=37.12, CAS ID=496-65-1, KEGG ID=C00831, METLIN ID=63890, HMP ID=HMDB03426 ]","CAS Number":"496-65-1","ChEBI ID":"","Compound Name":"Pantetheine","Ionization mode":"+","Mass":"278.131","Retention Time":"4.4490004","Score":"37.12","KEGG ID":"C00831","MS1 Composite Spectrum":"(261.1275, 3987.72)(262.1271, 2255.71)(301.1199, 6255.19)(279.1387, 7768.84)(280.146, 2080.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O4 S","Frequency":"4","HMP ID":"HMDB03426","LMP ID":""},{"Metabolite":"Pantothenic Acid","Annotations":"Pantothenic Acid [ C9 H17 N O5, overall=61.64, db=61.64, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ]","CAS Number":"137-08-6","ChEBI ID":"","Compound Name":"Pantothenic Acid","Ionization mode":"+","Mass":"219.1117","Retention Time":"1.3905","Score":"61.64","KEGG ID":"C00864","MS1 Composite Spectrum":"(202.1132, 3288.07)(242.1049, 5955.58)(220.1189, 24006.91)(221.1219, 3560.12)(222.116, 5515.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"para-Anisidine","Annotations":"para-Anisidine [ C7 H9 N O, overall=86.58, db=86.58, CAS ID=104-94-9, KEGG ID=C19326, METLIN ID=73035 ]","CAS Number":"104-94-9","ChEBI ID":"","Compound Name":"para-Anisidine","Ionization mode":"+","Mass":"123.0685","Retention Time":"1.39975","Score":"86.58","KEGG ID":"C19326","MS1 Composite Spectrum":"(124.0757, 41573.75)(125.0785, 4097.61)(141.102, 3222.94)(264.1664, 3125.59)(265.1693, 1126.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"para-Benzoquinone dioxime -1.61925","Annotations":"para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=46.74, db=46.74, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ]","CAS Number":"105-11-3","ChEBI ID":"","Compound Name":"para-Benzoquinone dioxime -1.61925","Ionization mode":"-","Mass":"138.0424","Retention Time":"1.61925","Score":"46.74","KEGG ID":"C19345","MS1 Composite Spectrum":"(275.0782, 2140.55)(321.0815, 643.86)(137.0356, 1869.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"para-Cresidine","Annotations":"para-Cresidine [ C8 H11 N O, overall=87.61, db=87.61, CAS ID=120-71-8, KEGG ID=C19216, METLIN ID=72939 ]","CAS Number":"120-71-8","ChEBI ID":"","Compound Name":"para-Cresidine","Ionization mode":"+","Mass":"137.0842","Retention Time":"1.22075","Score":"87.61","KEGG ID":"C19216","MS1 Composite Spectrum":"(138.0915, 23589.55)(139.0945, 2315.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"para-Cresidine +3.2389998","Annotations":"para-Cresidine [ C8 H11 N O, overall=47.60, db=47.60, CAS ID=120-71-8, KEGG ID=C19216, METLIN ID=72939 ]","CAS Number":"120-71-8","ChEBI ID":"","Compound Name":"para-Cresidine +3.2389998","Ionization mode":"+","Mass":"120.0563","Retention Time":"3.2389998","Score":"47.6","KEGG ID":"C19216","MS1 Composite Spectrum":"(263.1068, 3847.31)(138.0914, 12507.56)(258.1452, 9473.81)(241.1217, 2196.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"para-Nitrosodiphenylamine","Annotations":"para-Nitrosodiphenylamine [ C12 H10 N2 O, overall=65.93, db=65.93, CAS ID=156-10-5, KEGG ID=C19479, METLIN ID=73173 ]","CAS Number":"156-10-5","ChEBI ID":"","Compound Name":"para-Nitrosodiphenylamine","Ionization mode":"+","Mass":"216.0929","Retention Time":"1.064","Score":"65.93","KEGG ID":"C19479","MS1 Composite Spectrum":"(199.0895, 37088.89)(200.0922, 3579.65)(201.0938, 1105.14)(217.1005, 19612.86)(218.1099, 5216.08)(219.0892, 1406.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 N2 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PE(19:0/0:0) +5.978","Annotations":"PE(19:0/0:0) [ C24 H50 N O7 P, overall=52.25, db=52.25, Lipid ID=LMGP02050028, METLIN ID=77694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(19:0/0:0) +5.978","Ionization mode":"+","Mass":"517.3107","Retention Time":"5.978","Score":"52.25","KEGG ID":"","MS1 Composite Spectrum":"(518.318, 20275.87)(519.3202, 4017.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H50 N O7 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP02050028"},{"Metabolite":"Pentacarboxyl porphyrinogen III +3.9445","Annotations":"Pentacarboxyl porphyrinogen III [ C37 H40 N4 O10, overall=81.81, db=81.81, CAS ID=, METLIN ID=6401, HMP ID=HMDB01957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentacarboxyl porphyrinogen III +3.9445","Ionization mode":"+","Mass":"700.2766","Retention Time":"3.9445","Score":"81.81","KEGG ID":"","MS1 Composite Spectrum":"(701.2839, 17549.54)(702.287, 5584.02)(703.292, 1816.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H40 N4 O10","Frequency":"4","HMP ID":"HMDB01957","LMP ID":""},{"Metabolite":"Pentobarbital","Annotations":"Pentobarbital [ C11 H18 N2 O3, overall=65.82, db=65.82, CAS ID=76-74-4, KEGG ID=C07422, METLIN ID=494 ]","CAS Number":"76-74-4","ChEBI ID":"","Compound Name":"Pentobarbital","Ionization mode":"+","Mass":"226.1328","Retention Time":"3.2875","Score":"65.82","KEGG ID":"C07422","MS1 Composite Spectrum":"(209.13, 2058.83)(227.1401, 17386.15)(228.137, 3614.79)(229.1329, 1040.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pentosidine","Annotations":"Pentosidine [ C17 H26 N6 O4, overall=79.56, db=79.56, CAS ID=124505-87-9, METLIN ID=58186, HMP ID=HMDB03933 ]","CAS Number":"124505-87-9","ChEBI ID":"","Compound Name":"Pentosidine","Ionization mode":"+","Mass":"378.2","Retention Time":"3.467","Score":"79.56","KEGG ID":"","MS1 Composite Spectrum":"(379.2073, 23730.28)(380.2106, 4922.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N6 O4","Frequency":"4","HMP ID":"HMDB03933","LMP ID":""},{"Metabolite":"Petasitenine","Annotations":"Petasitenine [ C19 H27 N O7, overall=80.15, db=80.15, CAS ID=60102-37-6, KEGG ID=C10359, METLIN ID=68275 ]","CAS Number":"60102-37-6","ChEBI ID":"","Compound Name":"Petasitenine","Ionization mode":"+","Mass":"398.2054","Retention Time":"4.032","Score":"80.15","KEGG ID":"C10359","MS1 Composite Spectrum":"(399.2127, 12098.85)(400.2157, 3103.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H27 N O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PG(13:0/22:0) +0.904","Annotations":"PG(13:0/22:0) [ C41 H81 O10 P, overall=28.79, db=28.79, Lipid ID=LMGP04010088, METLIN ID=78913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(13:0/22:0) +0.904","Ionization mode":"+","Mass":"764.5532","Retention Time":"0.904","Score":"28.79","KEGG ID":"","MS1 Composite Spectrum":"(787.5415, 5875.09)(782.5829, 5278.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H81 O10 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP04010088"},{"Metabolite":"PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C48 H73 O10 P, overall=64.97, db=64.97, Lipid ID=LMGP04010840, METLIN ID=79665 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"840.4932","Retention Time":"11.004499","Score":"64.97","KEGG ID":"","MS1 Composite Spectrum":"(863.4834, 1894.0)(841.5011, 4319.14)(842.505, 1748.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H73 O10 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP04010840"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z)) +0.90250003","Annotations":"PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=40.89, db=40.89, Lipid ID=LMGP04020013, METLIN ID=79824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/20:2(11Z,14Z)) +0.90250003","Ionization mode":"+","Mass":"760.5618","Retention Time":"0.90250003","Score":"40.89","KEGG ID":"","MS1 Composite Spectrum":"(783.5486, 10613.66)(778.5984, 7571.24)(779.6142, 2404.55)(780.5896, 6467.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H81 O9 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP04020013"},{"Metabolite":"PG(O-18:0/18:3(6Z,9Z,12Z))","Annotations":"PG(O-18:0/18:3(6Z,9Z,12Z)) [ C42 H79 O9 P, overall=58.14, db=58.14, Lipid ID=LMGP04020029, METLIN ID=79840 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-18:0/18:3(6Z,9Z,12Z))","Ionization mode":"-","Mass":"804.5501","Retention Time":"9.70775","Score":"58.14","KEGG ID":"","MS1 Composite Spectrum":"(803.5429, 2142.64)(804.5466, 1118.18)(805.5589, 1875.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H79 O9 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP04020029"},{"Metabolite":"Phe Phe","Annotations":"Phe Phe [ C18 H20 N2 O3, overall=67.46, db=67.46, METLIN ID=23981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe","Ionization mode":"+","Mass":"312.144","Retention Time":"1.39475","Score":"67.46","KEGG ID":"","MS1 Composite Spectrum":"(313.1512, 42030.3)(314.1547, 7659.48)(315.1564, 2495.64)(330.1722, 6647.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe Glu","Annotations":"Phe Phe Glu [ C23 H27 N3 O6, overall=73.77, db=73.77, METLIN ID=17608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Glu","Ionization mode":"+","Mass":"441.1899","Retention Time":"4.663","Score":"73.77","KEGG ID":"","MS1 Composite Spectrum":"(442.1981, 9163.29)(443.2007, 3010.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Thr","Annotations":"Phe Thr [ C13 H18 N2 O4, overall=76.29, db=76.29, METLIN ID=23662 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Thr","Ionization mode":"+","Mass":"266.1276","Retention Time":"3.8987498","Score":"76.29","KEGG ID":"","MS1 Composite Spectrum":"(267.1348, 17087.63)(268.1358, 1897.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phenmedipham","Annotations":"Phenmedipham [ C16 H16 N2 O4, overall=79.75, db=79.75, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ]","CAS Number":"13684-63-4","ChEBI ID":"","Compound Name":"Phenmedipham","Ionization mode":"+","Mass":"300.1117","Retention Time":"4.66025","Score":"79.75","KEGG ID":"C18420","MS1 Composite Spectrum":"(323.1009, 12392.69)(324.1044, 2181.61)(301.1191, 22393.05)(302.1233, 4591.07)(318.1454, 14153.77)(319.1466, 3008.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide -3.1825001","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=83.60, db=83.60, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide -3.1825001","Ionization mode":"-","Mass":"270.0733","Retention Time":"3.1825001","Score":"83.6","KEGG ID":"","MS1 Composite Spectrum":"(539.14, 2075.7)(269.0669, 5978.47)(270.0707, 947.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylacetylglycine dimethylamide +2.9910002","Annotations":"Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=39.29, db=39.29, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ]","CAS Number":"6/5/3738","ChEBI ID":"","Compound Name":"Phenylacetylglycine dimethylamide +2.9910002","Ionization mode":"+","Mass":"237.1485","Retention Time":"2.9910002","Score":"39.29","KEGG ID":"C12958","MS1 Composite Spectrum":"(238.1557, 26324.53)(239.1579, 2300.01)(240.1444, 6091.74)(241.1554, 2007.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyfelbamate","Annotations":"p-Hydroxyfelbamate [ C11 H14 N2 O5, overall=85.11, db=85.11, CAS ID=109482-28-2, KEGG ID=C16584, METLIN ID=2656 ]","CAS Number":"109482-28-2","ChEBI ID":"","Compound Name":"p-Hydroxyfelbamate","Ionization mode":"-","Mass":"254.09","Retention Time":"10.04225","Score":"85.11","KEGG ID":"C16584","MS1 Composite Spectrum":"(253.0827, 15766.4)(254.0856, 1675.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phyllalbine +5.491","Annotations":"Phyllalbine [ C16 H21 N O4, overall=81.88, db=81.88, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ]","CAS Number":"4540-25-4","ChEBI ID":"","Compound Name":"Phyllalbine +5.491","Ionization mode":"+","Mass":"291.1479","Retention Time":"5.491","Score":"81.88","KEGG ID":"C10863","MS1 Composite Spectrum":"(314.1366, 5963.13)(292.1549, 31120.6)(293.1578, 6678.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Physoperuvine +5.1922503","Annotations":"Physoperuvine [ C8 H15 N O, overall=45.27, db=45.27, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ]","CAS Number":"60723-27-5","ChEBI ID":"","Compound Name":"Physoperuvine +5.1922503","Ionization mode":"+","Mass":"141.1152","Retention Time":"5.1922503","Score":"45.27","KEGG ID":"C10864","MS1 Composite Spectrum":"(124.1121, 1405.2)(142.1225, 7395.06)(143.1179, 1546.25)(300.2651, 1586.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PI(13:0/21:0) -7.76375","Annotations":"PI(13:0/21:0) [ C43 H83 O13 P, overall=99.05, db=99.05, Lipid ID=LMGP06010904, METLIN ID=80926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(13:0/21:0) -7.76375","Ionization mode":"-","Mass":"838.5561","Retention Time":"7.76375","Score":"99.05","KEGG ID":"","MS1 Composite Spectrum":"(837.5493, 43177.58)(838.5529, 21636.95)(839.5557, 6717.03)(840.5592, 1814.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"PI(22:4(7Z,10Z,13Z,16Z)/17:0)","Annotations":"PI(22:4(7Z,10Z,13Z,16Z)/17:0) [ C48 H85 O13 P, overall=50.36, db=50.36, Lipid ID=LMGP06010764, METLIN ID=80786 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:4(7Z,10Z,13Z,16Z)/17:0)","Ionization mode":"+","Mass":"922.5512","Retention Time":"6.3062496","Score":"50.36","KEGG ID":"","MS1 Composite Spectrum":"(923.5585, 6130.99)(924.561, 3389.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H85 O13 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP06010764"},{"Metabolite":"Pivalic acid","Annotations":"Pivalic acid [ C5 H10 O2, overall=82.45, db=82.45, Lipid ID=LMFA01020073, CAS ID=1184-88-9, METLIN ID=4472 ]","CAS Number":"1184-88-9","ChEBI ID":"","Compound Name":"Pivalic acid","Ionization mode":"+","Mass":"119.0947","Retention Time":"1.0157499","Score":"82.45","KEGG ID":"","MS1 Composite Spectrum":"(102.0915, 2031.77)(103.0864, 457.82)(120.102, 36043.61)(121.104, 3252.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA01020073"},{"Metabolite":"Pleurostyline +5.936","Annotations":"Pleurostyline [ C25 H29 N3 O2, overall=61.90, db=61.90, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ]","CAS Number":"67257-79-8","ChEBI ID":"","Compound Name":"Pleurostyline +5.936","Ionization mode":"+","Mass":"420.253","Retention Time":"5.936","Score":"61.9","KEGG ID":"C10612","MS1 Composite Spectrum":"(421.2603, 148920.31)(422.263, 18267.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pleurostyline +6.09025","Annotations":"Pleurostyline [ C25 H29 N3 O2, overall=63.48, db=63.48, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ]","CAS Number":"67257-79-8","ChEBI ID":"","Compound Name":"Pleurostyline +6.09025","Ionization mode":"+","Mass":"403.2257","Retention Time":"6.09025","Score":"63.48","KEGG ID":"C10612","MS1 Composite Spectrum":"(421.2597, 10735.48)(422.2638, 1503.0)(824.4841, 2911.52)(825.4876, 1416.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Precorrin 6X","Annotations":"Precorrin 6X [ C44 H54 N4 O16, overall=60.01, db=60.01, CAS ID=, KEGG ID=C06320, METLIN ID=63958 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Precorrin 6X","Ionization mode":"-","Mass":"894.3578","Retention Time":"0.88925","Score":"60.01","KEGG ID":"C06320","MS1 Composite Spectrum":"(893.3505, 2591.12)(894.3536, 2562.61)(895.3499, 1673.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H54 N4 O16","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Prednicarbate","Annotations":"Prednicarbate [ C27 H36 O8, overall=65.14, db=65.14, CAS ID=, METLIN ID=43380 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prednicarbate","Ionization mode":"+","Mass":"505.2696","Retention Time":"7.4695","Score":"65.14","KEGG ID":"","MS1 Composite Spectrum":"(506.2769, 7385.69)(507.2812, 2516.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ala +1.4025","Annotations":"Pro Ala [ C8 H14 N2 O3, overall=41.97, db=41.97, METLIN ID=23941 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ala +1.4025","Ionization mode":"+","Mass":"186.1009","Retention Time":"1.4025","Score":"41.97","KEGG ID":"","MS1 Composite Spectrum":"(169.0983, 2547.78)(209.0923, 2325.6)(187.1088, 13623.8)(390.2317, 2044.98)(373.2073, 5983.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ala -1.61325","Annotations":"Pro Ala [ C8 H14 N2 O3, overall=46.38, db=46.38, METLIN ID=23941 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ala -1.61325","Ionization mode":"-","Mass":"186.1","Retention Time":"1.61325","Score":"46.38","KEGG ID":"","MS1 Composite Spectrum":"(185.0927, 3265.0)(245.1138, 3632.71)(231.0978, 1640.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Arg","Annotations":"Pro Arg [ C11 H21 N5 O3, overall=67.03, db=67.03, METLIN ID=23777 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Arg","Ionization mode":"+","Mass":"271.1649","Retention Time":"1.201","Score":"67.03","KEGG ID":"","MS1 Composite Spectrum":"(272.1722, 25063.45)(273.1738, 6276.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N5 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Arg +1.2925","Annotations":"Pro Arg [ C11 H21 N5 O3, overall=85.88, db=85.88, METLIN ID=23777 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Arg +1.2925","Ionization mode":"+","Mass":"271.1649","Retention Time":"1.2925","Score":"85.88","KEGG ID":"","MS1 Composite Spectrum":"(272.1722, 39833.12)(273.1751, 5794.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N5 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Met +3.7465","Annotations":"Pro Met [ C10 H18 N2 O3 S, overall=87.85, db=87.85, METLIN ID=24007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Met +3.7465","Ionization mode":"+","Mass":"246.1047","Retention Time":"3.7465","Score":"87.85","KEGG ID":"","MS1 Composite Spectrum":"(247.1118, 14241.29)(248.114, 2442.38)(249.1125, 1174.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Trp Phe","Annotations":"Pro Trp Phe [ C25 H28 N4 O4, overall=85.55, db=85.55, METLIN ID=17856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Trp Phe","Ionization mode":"-","Mass":"448.2114","Retention Time":"6.4242496","Score":"85.55","KEGG ID":"","MS1 Composite Spectrum":"(447.2041, 5882.3)(448.2074, 1720.62)(449.2007, 559.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 N4 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val","Annotations":"Pro Val [ C10 H18 N2 O3, overall=85.35, db=85.35, METLIN ID=23999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val","Ionization mode":"+","Mass":"214.1324","Retention Time":"3.41675","Score":"85.35","KEGG ID":"","MS1 Composite Spectrum":"(237.1245, 1837.96)(215.1397, 60497.02)(216.1425, 6853.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val +1.4015","Annotations":"Pro Val [ C10 H18 N2 O3, overall=47.40, db=47.40, METLIN ID=23999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val +1.4015","Ionization mode":"+","Mass":"214.1324","Retention Time":"1.4015","Score":"47.4","KEGG ID":"","MS1 Composite Spectrum":"(237.1235, 5871.47)(215.1388, 7383.88)(232.1656, 4478.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val +1.6525","Annotations":"Pro Val [ C10 H18 N2 O3, overall=69.28, db=69.28, METLIN ID=23999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val +1.6525","Ionization mode":"+","Mass":"214.1324","Retention Time":"1.6525","Score":"69.28","KEGG ID":"","MS1 Composite Spectrum":"(237.1247, 3668.24)(215.1397, 20018.7)(216.1351, 3468.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Val","Annotations":"Pro Val Val [ C15 H27 N3 O4, overall=7.91, db=7.91, METLIN ID=22872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Val","Ionization mode":"+","Mass":"313.2004","Retention Time":"4.05475","Score":"7.91","KEGG ID":"","MS1 Composite Spectrum":"(336.1895, 2580.71)(314.2072, 3017.56)(315.2016, 1157.05)(316.1979, 1702.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Proline betaine","Annotations":"Proline betaine [ C7 H14 N O2, overall=42.51, db=42.51, CAS ID=471-87-4, KEGG ID=C10172, METLIN ID=7089, HMP ID=HMDB04827 ]","CAS Number":"471-87-4","ChEBI ID":"","Compound Name":"Proline betaine","Ionization mode":"+","Mass":"126.0686","Retention Time":"1.388","Score":"42.51","KEGG ID":"C10172","MS1 Composite Spectrum":"(275.1272, 3606.04)(127.076, 6298.43)(144.1024, 95010.41)(145.1053, 9097.27)(146.0927, 20143.84)(147.0943, 1231.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O2","Frequency":"4","HMP ID":"HMDB04827","LMP ID":""},{"Metabolite":"Propionylglycine +1.68025","Annotations":"Propionylglycine [ C5 H9 N O3, overall=45.04, db=45.04, CAS ID=21709-90-0, METLIN ID=5749, HMP ID=HMDB00783 ]","CAS Number":"21709-90-0","ChEBI ID":"","Compound Name":"Propionylglycine +1.68025","Ionization mode":"+","Mass":"131.0587","Retention Time":"1.68025","Score":"45.04","KEGG ID":"","MS1 Composite Spectrum":"(114.0556, 8096.25)(154.0496, 3445.9)(132.066, 8029.93)(133.0684, 1150.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O3","Frequency":"4","HMP ID":"HMDB00783","LMP ID":""},{"Metabolite":"Proscillaridin A -11.97275","Annotations":"Proscillaridin A [ C30 H42 O8, overall=91.85, db=91.85, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -11.97275","Ionization mode":"-","Mass":"590.3088","Retention Time":"11.97275","Score":"91.85","KEGG ID":"C12816","MS1 Composite Spectrum":"(589.3015, 11809.56)(590.3048, 5036.17)(591.3096, 901.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"4","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"Prosolanapyrone III","Annotations":"Prosolanapyrone III [ C18 H22 O4, overall=24.11, db=24.11, KEGG ID=C19934, METLIN ID=73438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prosolanapyrone III","Ionization mode":"+","Mass":"302.1488","Retention Time":"1.39575","Score":"24.11","KEGG ID":"C19934","MS1 Composite Spectrum":"(325.1393, 1636.53)(303.156, 27336.22)(304.1548, 7171.4)(305.1577, 4645.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PS(18:0/0:0)","Annotations":"PS(18:0/0:0) [ C24 H48 N O9 P, overall=79.31, db=79.31, Lipid ID=LMGP03050006, METLIN ID=78834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:0/0:0)","Ionization mode":"+","Mass":"542.3332","Retention Time":"11.66175","Score":"79.31","KEGG ID":"","MS1 Composite Spectrum":"(543.3409, 13575.45)(544.3448, 3318.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H48 N O9 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP03050006"},{"Metabolite":"PS(22:0/22:0)","Annotations":"PS(22:0/22:0) [ C50 H98 N O10 P, overall=38.96, db=38.96, Lipid ID=LMGP03010943, METLIN ID=78607 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:0/22:0)","Ionization mode":"+","Mass":"443.3301","Retention Time":"14.583501","Score":"38.96","KEGG ID":"","MS1 Composite Spectrum":"(461.3621, 1431.78)(904.6936, 2463.77)(905.6991, 1243.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H98 N O10 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP03010943"},{"Metabolite":"PS(O-16:0/0:0)","Annotations":"PS(O-16:0/0:0) [ C22 H46 N O8 P, overall=56.78, db=56.78, Lipid ID=LMGP03060003, METLIN ID=78863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-16:0/0:0)","Ionization mode":"+","Mass":"483.2967","Retention Time":"6.3","Score":"56.78","KEGG ID":"","MS1 Composite Spectrum":"(484.3042, 56040.99)(485.3031, 2091.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H46 N O8 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP03060003"},{"Metabolite":"PS(O-20:0/17:2(9Z,12Z))","Annotations":"PS(O-20:0/17:2(9Z,12Z)) [ C43 H82 N O9 P, overall=41.89, db=41.89, Lipid ID=LMGP03020050, METLIN ID=78697 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-20:0/17:2(9Z,12Z))","Ionization mode":"+","Mass":"809.5505","Retention Time":"12.1455","Score":"41.89","KEGG ID":"","MS1 Composite Spectrum":"(810.5577, 3966.22)(811.5581, 1767.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H82 N O9 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP03020050"},{"Metabolite":"PS(P-16:0/14:1(9Z))","Annotations":"PS(P-16:0/14:1(9Z)) [ C36 H68 N O9 P, overall=34.13, db=34.13, Lipid ID=LMGP03030004, METLIN ID=78744 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/14:1(9Z))","Ionization mode":"-","Mass":"735.4736","Retention Time":"0.89049995","Score":"34.13","KEGG ID":"","MS1 Composite Spectrum":"(734.4664, 10021.27)(735.4667, 4487.96)(736.4645, 14372.04)(737.4634, 4702.81)(738.4608, 10061.58)(739.4612, 2420.03)(740.4608, 5234.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H68 N O9 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP03030004"},{"Metabolite":"Pyrazosulfuron","Annotations":"Pyrazosulfuron [ C12 H14 N6 O7 S, overall=87.23, db=87.23, CAS ID=98389-04-9, KEGG ID=C18889, METLIN ID=72650 ]","CAS Number":"98389-04-9","ChEBI ID":"","Compound Name":"Pyrazosulfuron","Ionization mode":"-","Mass":"386.0657","Retention Time":"4.53175","Score":"87.23","KEGG ID":"C18889","MS1 Composite Spectrum":"(385.0588, 27081.18)(386.062, 5281.06)(387.0596, 2031.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N6 O7 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pyridostigmine","Annotations":"Pyridostigmine [ C9 H13 N2 O2, overall=54.29, db=54.29, CAS ID=155-97-5, KEGG ID=C07410, METLIN ID=2199 ]","CAS Number":"155-97-5","ChEBI ID":"","Compound Name":"Pyridostigmine","Ionization mode":"+","Mass":"180.0903","Retention Time":"3.296","Score":"54.29","KEGG ID":"C07410","MS1 Composite Spectrum":"(181.0978, 10106.74)(182.0954, 2431.02)(198.1246, 1530.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrithiobac -4.1235","Annotations":"Pyrithiobac [ C13 H11 Cl N2 O4 S, overall=70.06, db=70.06, CAS ID=123343-16-8, KEGG ID=C18805, METLIN ID=72573 ]","CAS Number":"123343-16-8","ChEBI ID":"","Compound Name":"Pyrithiobac -4.1235","Ionization mode":"-","Mass":"326.0132","Retention Time":"4.1235","Score":"70.06","KEGG ID":"C18805","MS1 Composite Spectrum":"(325.0059, 10616.33)(326.0095, 1708.17)(327.0023, 1082.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H11 Cl N2 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Quinamide Isopropylidene","Annotations":"Quinamide Isopropylidene [ C10 H17 N O5, overall=66.87, db=66.87, CAS ID=, METLIN ID=43826 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quinamide Isopropylidene","Ionization mode":"+","Mass":"231.1118","Retention Time":"1.0835","Score":"66.87","KEGG ID":"","MS1 Composite Spectrum":"(232.1191, 10319.52)(233.1192, 1868.37)(249.1422, 1643.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Quinine Ethyl Carbonate","Annotations":"Quinine Ethyl Carbonate [ C23 H28 N2 O4, overall=75.30, db=75.30, CAS ID=83-75-0, METLIN ID=44610 ]","CAS Number":"83-75-0","ChEBI ID":"","Compound Name":"Quinine Ethyl Carbonate","Ionization mode":"-","Mass":"442.2086","Retention Time":"13.14625","Score":"75.3","KEGG ID":"","MS1 Composite Spectrum":"(441.2015, 16790.85)(442.2049, 4658.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Resolvin D4 +5.6595006","Annotations":"Resolvin D4 [ C22 H32 O5, overall=49.75, db=49.75, Lipid ID=LMFA04000009, METLIN ID=36433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Resolvin D4 +5.6595006","Ionization mode":"+","Mass":"376.2214","Retention Time":"5.6595006","Score":"49.75","KEGG ID":"","MS1 Composite Spectrum":"(377.2283, 14515.42)(378.2358, 2585.75)(394.2552, 304950.53)(395.2575, 34542.38)(396.2603, 1617.45)(770.4743, 5199.42)(771.4784, 2013.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O5","Frequency":"4","HMP ID":"","LMP ID":"LMFA04000009"},{"Metabolite":"Retusoquinone","Annotations":"Retusoquinone [ C11 H12 O, overall=79.21, db=79.21, CAS ID=, METLIN ID=43959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Retusoquinone","Ionization mode":"+","Mass":"160.0893","Retention Time":"11.712","Score":"79.21","KEGG ID":"","MS1 Composite Spectrum":"(161.0965, 13317.95)(162.1016, 1905.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Rubraflavone C","Annotations":"Rubraflavone C [ C30 H34 O6, overall=59.19, db=59.19, Lipid ID=LMPK12110900, METLIN ID=49328 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Rubraflavone C","Ionization mode":"+","Mass":"490.2393","Retention Time":"3.0482502","Score":"59.19","KEGG ID":"","MS1 Composite Spectrum":"(491.2465, 17762.53)(492.2491, 4408.87)(493.2454, 2288.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H34 O6","Frequency":"4","HMP ID":"","LMP ID":"LMPK12110900"},{"Metabolite":"Ser Pro Pro","Annotations":"Ser Pro Pro [ C13 H21 N3 O5, overall=66.69, db=66.69, METLIN ID=17390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Pro Pro","Ionization mode":"+","Mass":"299.1487","Retention Time":"3.1725","Score":"66.69","KEGG ID":"","MS1 Composite Spectrum":"(322.1386, 6330.03)(323.1493, 1255.24)(324.1405, 1797.3)(300.156, 11225.73)(301.1582, 2931.9)(302.1551, 1619.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N3 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Spectinomycin +1.0125","Annotations":"Spectinomycin [ C14 H24 N2 O7, overall=61.57, db=61.57, CAS ID=1695-77-8, KEGG ID=C02078, METLIN ID=2476 ]","CAS Number":"1695-77-8","ChEBI ID":"","Compound Name":"Spectinomycin +1.0125","Ionization mode":"+","Mass":"332.1574","Retention Time":"1.0125","Score":"61.57","KEGG ID":"C02078","MS1 Composite Spectrum":"(333.1647, 8283.39)(334.1672, 2444.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N2 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Spenolimycin","Annotations":"Spenolimycin [ C15 H26 N2 O7, overall=75.08, db=75.08, CAS ID=95041-97-7, KEGG ID=C17970, METLIN ID=71966 ]","CAS Number":"95041-97-7","ChEBI ID":"","Compound Name":"Spenolimycin","Ionization mode":"+","Mass":"346.1726","Retention Time":"1.0685","Score":"75.08","KEGG ID":"C17970","MS1 Composite Spectrum":"(329.1716, 1290.37)(347.1799, 7507.26)(348.1821, 1522.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Stearamide","Annotations":"Stearamide [ C18 H37 N O, overall=27.11, db=27.11, Lipid ID=LMFA08010003, CAS ID=124-26-5, KEGG ID=C13846, METLIN ID=34494 ]","CAS Number":"124-26-5","ChEBI ID":"","Compound Name":"Stearamide","Ionization mode":"+","Mass":"266.26","Retention Time":"13.114","Score":"27.11","KEGG ID":"C13846","MS1 Composite Spectrum":"(267.2684, 2172.94)(284.2921, 2568.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O","Frequency":"4","HMP ID":"","LMP ID":"LMFA08010003"},{"Metabolite":"Stypoltrione","Annotations":"Stypoltrione [ C27 H36 O4, overall=59.65, db=59.65, METLIN ID=65401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Stypoltrione","Ionization mode":"+","Mass":"424.2613","Retention Time":"6.1722503","Score":"59.65","KEGG ID":"","MS1 Composite Spectrum":"(425.2686, 59993.32)(426.2719, 3171.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"SU 5416","Annotations":"SU 5416 [ C15 H14 N2 O, overall=43.48, db=43.48, CAS ID=204005-46-9, METLIN ID=45544 ]","CAS Number":"204005-46-9","ChEBI ID":"","Compound Name":"SU 5416","Ionization mode":"+","Mass":"238.1079","Retention Time":"3.3252501","Score":"43.48","KEGG ID":"","MS1 Composite Spectrum":"(261.096, 2178.48)(239.1152, 10438.32)(240.1216, 1000.52)(241.1203, 1583.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N2 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Swertianolin","Annotations":"Swertianolin [ C20 H20 O11, overall=79.71, db=79.71, CAS ID=23445-00-3, KEGG ID=C10093, METLIN ID=68127 ]","CAS Number":"23445-00-3","ChEBI ID":"","Compound Name":"Swertianolin","Ionization mode":"-","Mass":"436.1011","Retention Time":"3.41375","Score":"79.71","KEGG ID":"C10093","MS1 Composite Spectrum":"(435.0938, 3918.95)(436.0983, 838.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O11","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Taurine +0.92499995","Annotations":"Taurine [ C2 H7 N O3 S, overall=79.57, db=79.57, CAS ID=107-35-7, KEGG ID=C00245, METLIN ID=31, HMP ID=HMDB00251 ]","CAS Number":"107-35-7","ChEBI ID":"","Compound Name":"Taurine +0.92499995","Ionization mode":"+","Mass":"125.0147","Retention Time":"0.92499995","Score":"79.57","KEGG ID":"C00245","MS1 Composite Spectrum":"(148.0041, 53948.8)(149.007, 1474.42)(126.0219, 136627.02)(127.0306, 6033.93)(128.0247, 9272.29)(143.0483, 3024.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H7 N O3 S","Frequency":"4","HMP ID":"HMDB00251","LMP ID":""},{"Metabolite":"Taurochenodeoxycholic acid 3-sulfate","Annotations":"Taurochenodeoxycholic acid 3-sulfate [ C26 H45 N O8 S2, overall=78.72, db=78.72, Lipid ID=LMST05020029, METLIN ID=57980 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Taurochenodeoxycholic acid 3-sulfate","Ionization mode":"-","Mass":"623.2773","Retention Time":"3.41975","Score":"78.72","KEGG ID":"","MS1 Composite Spectrum":"(622.2698, 9755.43)(623.2737, 3093.27)(624.2782, 1108.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O8 S2","Frequency":"4","HMP ID":"","LMP ID":"LMST05020029"},{"Metabolite":"Tenuazonic acid","Annotations":"Tenuazonic acid [ C10 H15 N O3, overall=39.63, db=39.63, CAS ID=27778-66-1, KEGG ID=C08511, METLIN ID=67032 ]","CAS Number":"27778-66-1","ChEBI ID":"","Compound Name":"Tenuazonic acid","Ionization mode":"+","Mass":"197.1062","Retention Time":"1.39925","Score":"39.63","KEGG ID":"C08511","MS1 Composite Spectrum":"(417.2002, 1554.46)(198.1138, 8763.5)(215.1394, 7058.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Terbacil +3.58725","Annotations":"Terbacil [ C9 H13 Cl N2 O2, overall=40.66, db=40.66, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ]","CAS Number":"5902-51-2","ChEBI ID":"","Compound Name":"Terbacil +3.58725","Ionization mode":"+","Mass":"216.0656","Retention Time":"3.58725","Score":"40.66","KEGG ID":"C10963","MS1 Composite Spectrum":"(239.0545, 5424.38)(217.0718, 2520.54)(234.1007, 4802.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor-PGE1","Annotations":"Tetranor-PGE1 [ C16 H26 O5, overall=94.12, db=94.12, Lipid ID=LMFA03010211, METLIN ID=74976 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGE1","Ionization mode":"+","Mass":"298.1788","Retention Time":"9.257999","Score":"94.12","KEGG ID":"","MS1 Composite Spectrum":"(619.3466, 96135.2)(620.3499, 36027.13)(621.3517, 8077.63)(622.3544, 1076.17)(299.1867, 15832.9)(597.3645, 4048.4)(598.3679, 1602.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O5","Frequency":"4","HMP ID":"","LMP ID":"LMFA03010211"},{"Metabolite":"Thimerosal","Annotations":"Thimerosal [ C9 H10 Hg O2 S, overall=49.80, db=49.80, CAS ID=54-64-8, METLIN ID=43346 ]","CAS Number":"54-64-8","ChEBI ID":"","Compound Name":"Thimerosal","Ionization mode":"-","Mass":"378.0074","Retention Time":"5.605","Score":"49.8","KEGG ID":"","MS1 Composite Spectrum":"(377.0001, 5987.67)(378.0048, 1118.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 Hg O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid -0.99825","Annotations":"Thiodiacetic acid [ C4 H6 O4 S, overall=99.07, db=99.07, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ]","CAS Number":"123-93-3","ChEBI ID":"","Compound Name":"Thiodiacetic acid -0.99825","Ionization mode":"-","Mass":"196.0042","Retention Time":"0.99825","Score":"99.07","KEGG ID":"C14872","MS1 Composite Spectrum":"(194.9968, 67512.61)(195.9996, 4945.5)(196.9946, 3181.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Thromboxanoic acid skeleton","Annotations":"Thromboxanoic acid skeleton [ C20 H36 O4, overall=45.85, db=45.85, Lipid ID=LMFA03030000, METLIN ID=45967 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thromboxanoic acid skeleton","Ionization mode":"+","Mass":"340.2613","Retention Time":"13.592751","Score":"45.85","KEGG ID":"","MS1 Composite Spectrum":"(363.2506, 7523.87)(364.2622, 2604.38)(341.2682, 2478.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 O4","Frequency":"4","HMP ID":"","LMP ID":"LMFA03030000"},{"Metabolite":"Tolcapone -3.95875","Annotations":"Tolcapone [ C14 H11 N O5, overall=64.17, db=64.17, CAS ID=, KEGG ID=C07949, METLIN ID=43355 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tolcapone -3.95875","Ionization mode":"-","Mass":"273.0666","Retention Time":"3.95875","Score":"64.17","KEGG ID":"C07949","MS1 Composite Spectrum":"(272.0593, 24351.72)(273.0626, 2673.64)(274.0581, 1410.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H11 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Totarol Acetate","Annotations":"Totarol Acetate [ C22 H32 O2, overall=48.54, db=48.54, CAS ID=, METLIN ID=43692 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Totarol Acetate","Ionization mode":"+","Mass":"328.2381","Retention Time":"14.1045","Score":"48.54","KEGG ID":"","MS1 Composite Spectrum":"(329.2448, 3592.04)(330.2599, 1653.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril","Annotations":"Trandolapril [ C24 H34 N2 O5, overall=67.41, db=67.41, CAS ID=87679-37-6, KEGG ID=C07154, METLIN ID=2887 ]","CAS Number":"87679-37-6","ChEBI ID":"","Compound Name":"Trandolapril","Ionization mode":"+","Mass":"408.2662","Retention Time":"10.6125","Score":"67.41","KEGG ID":"C07154","MS1 Composite Spectrum":"(431.2559, 27157.3)(432.2515, 9629.63)(433.2561, 3672.1)(839.5141, 4407.01)(840.5156, 2363.5)(841.5148, 2795.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"trans-2-Enoyl-OPC4-CoA","Annotations":"trans-2-Enoyl-OPC4-CoA [ C35 H54 N7 O18 P3 S, overall=50.20, db=50.20, KEGG ID=C16336, METLIN ID=61986, HMP ID=HMDB11120 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-2-Enoyl-OPC4-CoA","Ionization mode":"-","Mass":"1031.2612","Retention Time":"0.89075","Score":"50.2","KEGG ID":"C16336","MS1 Composite Spectrum":"(1030.2476, 4529.37)(1031.2397, 1804.96)(1032.244, 3980.47)(1033.2336, 1844.35)(1090.2773, 899.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H54 N7 O18 P3 S","Frequency":"4","HMP ID":"HMDB11120","LMP ID":""},{"Metabolite":"trans-2-Enoyl-OPC6-CoA","Annotations":"trans-2-Enoyl-OPC6-CoA [ C37 H58 N7 O18 P3 S, overall=33.00, db=33.00, KEGG ID=C16332, METLIN ID=61987, HMP ID=HMDB11121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-2-Enoyl-OPC6-CoA","Ionization mode":"-","Mass":"1013.2762","Retention Time":"0.88975","Score":"33","KEGG ID":"C16332","MS1 Composite Spectrum":"(1012.2689, 2717.58)(1013.2622, 2295.38)(1014.263, 3131.48)(1015.2747, 1309.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H58 N7 O18 P3 S","Frequency":"4","HMP ID":"HMDB11121","LMP ID":""},{"Metabolite":"Triacetin +1.02","Annotations":"Triacetin [ C9 H14 O6, overall=69.63, db=69.63, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin +1.02","Ionization mode":"+","Mass":"235.1044","Retention Time":"1.02","Score":"69.63","KEGG ID":"","MS1 Composite Spectrum":"(236.1116, 17035.42)(237.112, 1889.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"4","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Tributyrin","Annotations":"Tributyrin [ C15 H26 O6, overall=91.33, db=91.33, CAS ID=60-01-5, KEGG ID=C13870, METLIN ID=69736 ]","CAS Number":"60-01-5","ChEBI ID":"","Compound Name":"Tributyrin","Ionization mode":"+","Mass":"324.1552","Retention Time":"5.6124997","Score":"91.33","KEGG ID":"C13870","MS1 Composite Spectrum":"(325.1624, 22554.72)(326.1667, 4453.42)(327.1683, 1675.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=90.89, db=90.89, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A","Ionization mode":"+","Mass":"302.1644","Retention Time":"8.19225","Score":"90.89","KEGG ID":"","MS1 Composite Spectrum":"(325.1542, 6577.22)(326.1575, 1327.05)(303.1707, 38517.68)(304.1751, 7779.78)(305.1755, 2738.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"4","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trimeprazine sulfoxide +1.62375","Annotations":"Trimeprazine sulfoxide [ C18 H22 N2 O S, overall=45.17, db=45.17, CAS ID=10071-07-5, METLIN ID=2943 ]","CAS Number":"10071-07-5","ChEBI ID":"","Compound Name":"Trimeprazine sulfoxide +1.62375","Ionization mode":"+","Mass":"314.148","Retention Time":"1.62375","Score":"45.17","KEGG ID":"","MS1 Composite Spectrum":"(297.1468, 4024.63)(315.1565, 6453.17)(316.1507, 2248.56)(332.1796, 5224.22)(333.1752, 2464.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Trimethylenetetraurea","Annotations":"Trimethylenetetraurea [ C7 H16 N8 O4, overall=40.46, db=40.46, KEGG ID=C06386, METLIN ID=66393 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trimethylenetetraurea","Ionization mode":"+","Mass":"276.1324","Retention Time":"1.04125","Score":"40.46","KEGG ID":"C06386","MS1 Composite Spectrum":"(277.1381, 14445.69)(278.1296, 2192.33)(279.1274, 2981.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N8 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Triphyllin A","Annotations":"Triphyllin A [ C30 H40 O16, overall=37.54, db=37.54, Lipid ID=LMPK12020169, METLIN ID=47385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triphyllin A","Ionization mode":"-","Mass":"656.2283","Retention Time":"3.26125","Score":"37.54","KEGG ID":"","MS1 Composite Spectrum":"(655.221, 37380.54)(656.2242, 10403.27)(657.2199, 13371.35)(658.2228, 2861.83)(659.226, 660.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O16","Frequency":"4","HMP ID":"","LMP ID":"LMPK12020169"},{"Metabolite":"Tuliposide A +1.3357499","Annotations":"Tuliposide A [ C11 H18 O8, overall=46.66, db=46.66, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ]","CAS Number":"19870-30-5","ChEBI ID":"","Compound Name":"Tuliposide A +1.3357499","Ionization mode":"+","Mass":"278.1006","Retention Time":"1.3357499","Score":"46.66","KEGG ID":"C08561","MS1 Composite Spectrum":"(301.0909, 7805.76)(302.0942, 1789.82)(279.1109, 1318.59)(296.1345, 22432.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Tussilagine +3.115","Annotations":"Tussilagine [ C10 H17 N O3, overall=45.70, db=45.70, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ]","CAS Number":"80151-77-5","ChEBI ID":"","Compound Name":"Tussilagine +3.115","Ionization mode":"+","Mass":"199.1213","Retention Time":"3.115","Score":"45.7","KEGG ID":"C10411","MS1 Composite Spectrum":"(200.1287, 11259.08)(201.1276, 2448.71)(217.1553, 17806.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr","Annotations":"Tyr Tyr [ C18 H20 N2 O5, overall=60.19, db=60.19, METLIN ID=23766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr","Ionization mode":"+","Mass":"361.1641","Retention Time":"4.11375","Score":"60.19","KEGG ID":"","MS1 Composite Spectrum":"(362.1714, 9357.43)(363.1718, 3216.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"U-75302","Annotations":"U-75302 [ C22 H35 N O3, overall=73.71, db=73.71, CAS ID=119477-85-9, METLIN ID=43455 ]","CAS Number":"119477-85-9","ChEBI ID":"","Compound Name":"U-75302","Ionization mode":"+","Mass":"378.2881","Retention Time":"8.579","Score":"73.71","KEGG ID":"","MS1 Composite Spectrum":"(379.2954, 7929.82)(380.2973, 2529.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H35 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"URB602","Annotations":"URB602 [ C19 H21 N O2, overall=48.65, db=48.65, CAS ID=565460-15-3, METLIN ID=45062 ]","CAS Number":"565460-15-3","ChEBI ID":"","Compound Name":"URB602","Ionization mode":"+","Mass":"295.1559","Retention Time":"6.9090004","Score":"48.65","KEGG ID":"","MS1 Composite Spectrum":"(613.3007, 205085.14)(614.3035, 74684.16)(296.1637, 4486.4)(297.1677, 1716.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ursodeoxycholic acid 3-sulfate","Annotations":"Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=95.39, db=95.39, Lipid ID=LMST05020033, METLIN ID=57983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ursodeoxycholic acid 3-sulfate","Ionization mode":"+","Mass":"489.2759","Retention Time":"7.87975","Score":"95.39","KEGG ID":"","MS1 Composite Spectrum":"(490.2831, 26720.49)(491.2872, 7580.96)(492.2871, 2785.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05020033"},{"Metabolite":"Val His Thr","Annotations":"Val His Thr [ C15 H25 N5 O5, overall=57.64, db=57.64, METLIN ID=19262 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val His Thr","Ionization mode":"+","Mass":"377.1729","Retention Time":"1.39275","Score":"57.64","KEGG ID":"","MS1 Composite Spectrum":"(360.1728, 4384.08)(378.1778, 5924.56)(379.1784, 3413.97)(380.1728, 2567.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu -3.91775","Annotations":"Val Leu [ C11 H22 N2 O3, overall=87.07, db=87.07, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu -3.91775","Ionization mode":"-","Mass":"230.163","Retention Time":"3.91775","Score":"87.07","KEGG ID":"","MS1 Composite Spectrum":"(459.3171, 809.55)(229.1557, 41212.59)(230.1591, 5081.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=43.91, db=43.91, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr","Ionization mode":"+","Mass":"280.1433","Retention Time":"1.6235","Score":"43.91","KEGG ID":"","MS1 Composite Spectrum":"(303.1383, 4164.25)(281.1506, 7025.81)(298.1781, 3071.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr +4.3762503","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=60.54, db=60.54, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr +4.3762503","Ionization mode":"+","Mass":"280.1427","Retention Time":"4.3762503","Score":"60.54","KEGG ID":"","MS1 Composite Spectrum":"(303.1356, 2149.51)(281.15, 5966.36)(282.1511, 1796.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Valerianine +3.0942497","Annotations":"Valerianine [ C11 H15 N O, overall=83.31, db=83.31, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ]","CAS Number":"30634-66-3","ChEBI ID":"","Compound Name":"Valerianine +3.0942497","Ionization mode":"+","Mass":"199.0966","Retention Time":"3.0942497","Score":"83.31","KEGG ID":"C09991","MS1 Composite Spectrum":"(200.1038, 21741.09)(201.1078, 2364.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Valiolone -1.091","Annotations":"Valiolone [ C7 H12 O6, overall=46.17, db=46.17, KEGG ID=C12113, METLIN ID=69312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valiolone -1.091","Ionization mode":"-","Mass":"192.063","Retention Time":"1.091","Score":"46.17","KEGG ID":"C12113","MS1 Composite Spectrum":"(191.0559, 2004.42)(251.0767, 7288.12)(237.0611, 791.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Valiolone -1.385","Annotations":"Valiolone [ C7 H12 O6, overall=47.39, db=47.39, KEGG ID=C12113, METLIN ID=69312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valiolone -1.385","Ionization mode":"-","Mass":"192.0631","Retention Time":"1.385","Score":"47.39","KEGG ID":"C12113","MS1 Composite Spectrum":"(383.1259, 1010.81)(443.139, 748.01)(191.0559, 3327.08)(251.0773, 1000.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Velloquercetin","Annotations":"Velloquercetin [ C20 H16 O7, overall=74.17, db=74.17, Lipid ID=LMPK12112283, KEGG ID=C10194, METLIN ID=50699 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Velloquercetin","Ionization mode":"-","Mass":"368.0881","Retention Time":"1.0552499","Score":"74.17","KEGG ID":"C10194","MS1 Composite Spectrum":"(367.0808, 10201.2)(368.083, 2029.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O7","Frequency":"4","HMP ID":"","LMP ID":"LMPK12112283"},{"Metabolite":"V-PYRRO/NO +1.6214999","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=82.27, db=82.27, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO +1.6214999","Ionization mode":"+","Mass":"157.0857","Retention Time":"1.6214999","Score":"82.27","KEGG ID":"","MS1 Composite Spectrum":"(140.0818, 2244.61)(158.0931, 25048.32)(159.0948, 2542.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Westiellamide +7.419","Annotations":"Westiellamide [ C27 H42 N6 O6, overall=73.80, db=73.80, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ]","CAS Number":"131998-54-4","ChEBI ID":"","Compound Name":"Westiellamide +7.419","Ionization mode":"+","Mass":"546.3205","Retention Time":"7.419","Score":"73.8","KEGG ID":"C15739","MS1 Composite Spectrum":"(547.3277, 34200.76)(548.3309, 12537.19)(549.3351, 2808.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 N6 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"YM-53601 +0.93525004","Annotations":"YM-53601 [ C21 H21 F N2 O, overall=68.31, db=68.31, CAS ID=182959-33-7, METLIN ID=45622 ]","CAS Number":"182959-33-7","ChEBI ID":"","Compound Name":"YM-53601 +0.93525004","Ionization mode":"+","Mass":"336.1656","Retention Time":"0.93525004","Score":"68.31","KEGG ID":"","MS1 Composite Spectrum":"(359.1556, 10924.37)(337.1729, 19152.82)(338.1697, 3400.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 F N2 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"zeleplon","Annotations":"zeleplon [ C17 H15 N5 O, overall=74.20, db=74.20, CAS ID=151319-34-5, KEGG ID=D00530, METLIN ID=85038 ]","CAS Number":"151319-34-5","ChEBI ID":"","Compound Name":"zeleplon","Ionization mode":"+","Mass":"305.1282","Retention Time":"4.2105","Score":"74.2","KEGG ID":"D00530","MS1 Composite Spectrum":"(306.1348, 7357.61)(307.1375, 2131.15)(323.1644, 1621.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H15 N5 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-5-oxo-1,2-campholide","Annotations":"(-)-5-oxo-1,2-campholide [ C10 H14 O3, overall=60.14, db=60.14, KEGG ID=C02952, METLIN ID=53343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-5-oxo-1,2-campholide","Ionization mode":"+","Mass":"182.0946","Retention Time":"4.733","Score":"60.14","KEGG ID":"C02952","MS1 Composite Spectrum":"(183.1019, 9891.52)(184.1038, 2485.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Kanshone A +10.676333","Annotations":"(-)-Kanshone A [ C15 H24 O2, overall=46.58, db=46.58, METLIN ID=53426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Kanshone A +10.676333","Ionization mode":"+","Mass":"236.1788","Retention Time":"10.676333","Score":"46.58","KEGG ID":"","MS1 Composite Spectrum":"(219.1755, 2183.68)(259.1691, 2800.94)(237.1854, 3863.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid","Annotations":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid [ C20 H30 O3, overall=83.50, db=83.50, METLIN ID=53636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid","Ionization mode":"+","Mass":"318.2198","Retention Time":"7.6646667","Score":"83.5","KEGG ID":"","MS1 Composite Spectrum":"(301.2159, 2933.51)(319.2265, 11772.69)(320.2307, 2788.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin -5.7330003","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=73.89, db=73.89, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -5.7330003","Ionization mode":"-","Mass":"386.1747","Retention Time":"5.7330003","Score":"73.89","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1674, 12193.78)(386.1694, 3275.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Veraguensin -7.2526665","Annotations":"(+)-Veraguensin [ C22 H28 O5, overall=70.36, db=70.36, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ]","CAS Number":"19950-55-1","ChEBI ID":"","Compound Name":"(+)-Veraguensin -7.2526665","Ionization mode":"-","Mass":"372.196","Retention Time":"7.2526665","Score":"70.36","KEGG ID":"C10892","MS1 Composite Spectrum":"(371.1887, 6108.98)(372.1913, 1275.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.809667","Annotations":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=92.20, db=92.20, KEGG ID=C04875, METLIN ID=66272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.809667","Ionization mode":"-","Mass":"293.1978","Retention Time":"8.809667","Score":"92.2","KEGG ID":"C04875","MS1 Composite Spectrum":"(292.1901, 850.92)(338.1959, 23555.12)(339.1995, 5461.09)(340.2028, 914.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-6-Acetonyldihydrochelerythrine","Annotations":"(+/-)-6-Acetonyldihydrochelerythrine [ C24 H23 N O5, overall=75.16, db=75.16, KEGG ID=C12200, METLIN ID=69364 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-6-Acetonyldihydrochelerythrine","Ionization mode":"+","Mass":"405.1566","Retention Time":"1.2686666","Score":"75.16","KEGG ID":"C12200","MS1 Composite Spectrum":"(406.1639, 13288.49)(407.1675, 2857.56)(408.1683, 1883.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H23 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(±)-Ibuprofen","Annotations":"(±)-Ibuprofen [ C13 H18 O2, overall=58.37, db=58.37, CAS ID=15687-27-1, KEGG ID=C01588, METLIN ID=572, HMP ID=HMDB01925 ]","CAS Number":"15687-27-1","ChEBI ID":"","Compound Name":"(±)-Ibuprofen","Ionization mode":"-","Mass":"206.1299","Retention Time":"9.4523325","Score":"58.37","KEGG ID":"C01588","MS1 Composite Spectrum":"(205.123, 2808.28)(206.1274, 1026.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O2","Frequency":"3","HMP ID":"HMDB01925","LMP ID":""},{"Metabolite":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate","Annotations":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate [ C11 H12 O6, overall=45.03, db=45.03, CAS ID=, KEGG ID=C05817, METLIN ID=63986 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate","Ionization mode":"+","Mass":"240.0644","Retention Time":"4.7893333","Score":"45.03","KEGG ID":"C05817","MS1 Composite Spectrum":"(263.0534, 3785.85)(241.072, 3664.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +11.009","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=84.02, db=84.02, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +11.009","Ionization mode":"+","Mass":"240.1733","Retention Time":"11.009","Score":"84.02","KEGG ID":"","MS1 Composite Spectrum":"(223.1687, 1882.48)(241.1806, 29414.96)(242.1836, 4899.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=97.64, db=97.64, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"408.2874","Retention Time":"7.197333","Score":"97.64","KEGG ID":"","MS1 Composite Spectrum":"(431.2766, 14627.38)(432.2813, 4399.76)(839.5642, 18136.44)(840.5673, 9507.12)(841.5711, 2931.15)(426.3211, 11511.51)(427.3252, 3261.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.7833333","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.08, db=99.08, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.7833333","Ionization mode":"+","Mass":"425.3147","Retention Time":"7.7833333","Score":"99.08","KEGG ID":"","MS1 Composite Spectrum":"(426.3219, 313960.62)(427.3249, 89300.04)(428.3271, 14861.54)(429.3284, 2136.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.709","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=95.73, db=95.73, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.709","Ionization mode":"-","Mass":"408.2863","Retention Time":"6.709","Score":"95.73","KEGG ID":"","MS1 Composite Spectrum":"(815.5676, 1749.01)(407.279, 69126.21)(408.2824, 18538.09)(409.2854, 3030.94)(453.2844, 11078.66)(454.2877, 3008.4)(455.2909, 814.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid","Annotations":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=93.49, db=93.49, METLIN ID=42697 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"408.286","Retention Time":"8.150333","Score":"93.49","KEGG ID":"","MS1 Composite Spectrum":"(407.2787, 20907.54)(408.2823, 5620.46)(409.2865, 1229.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.3946667","Annotations":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=73.06, db=73.06, METLIN ID=42697 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.3946667","Ionization mode":"-","Mass":"408.2861","Retention Time":"7.3946667","Score":"73.06","KEGG ID":"","MS1 Composite Spectrum":"(407.2788, 4377.7)(408.2819, 1331.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.163333","Annotations":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=93.58, db=93.58, Lipid ID=LMST05040007, METLIN ID=57993 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.163333","Ionization mode":"-","Mass":"557.3369","Retention Time":"8.163333","Score":"93.58","KEGG ID":"","MS1 Composite Spectrum":"(556.3296, 15409.46)(557.3332, 5068.08)(558.3325, 1592.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H51 N O7 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05040007"},{"Metabolite":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.250667","Annotations":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=92.07, db=92.07, Lipid ID=LMST05040007, METLIN ID=57993 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.250667","Ionization mode":"-","Mass":"557.3368","Retention Time":"8.250667","Score":"92.07","KEGG ID":"","MS1 Composite Spectrum":"(556.3295, 35927.57)(557.333, 10632.96)(558.3319, 3813.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H51 N O7 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05040007"},{"Metabolite":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.588","Annotations":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=81.92, db=81.92, Lipid ID=LMPK12140130, METLIN ID=52620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.588","Ionization mode":"-","Mass":"330.1093","Retention Time":"5.588","Score":"81.92","KEGG ID":"","MS1 Composite Spectrum":"(329.1021, 11025.44)(330.1057, 2260.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"3","HMP ID":"","LMP ID":"LMPK12140130"},{"Metabolite":"(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate","Annotations":"(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate [ C15 H21 N O3 S, overall=45.12, db=45.12, METLIN ID=65471 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate","Ionization mode":"+","Mass":"312.1492","Retention Time":"4.464667","Score":"45.12","KEGG ID":"","MS1 Composite Spectrum":"(313.1565, 7842.47)(314.1699, 2953.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate +5.1213336","Annotations":"(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate [ C15 H21 N O3 S, overall=51.32, db=51.32, METLIN ID=65471 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate +5.1213336","Ionization mode":"+","Mass":"312.1486","Retention Time":"5.1213336","Score":"51.32","KEGG ID":"","MS1 Composite Spectrum":"(313.1558, 8976.97)(314.1663, 3148.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline","Annotations":"(2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=78.44, db=78.44, KEGG ID=C17366, METLIN ID=71640 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,5S)-trans-Carboxymethylproline","Ionization mode":"+","Mass":"173.0698","Retention Time":"1.0559999","Score":"78.44","KEGG ID":"C17366","MS1 Composite Spectrum":"(174.0771, 29250.04)(175.0783, 2690.56)(191.1085, 2866.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid","Annotations":"(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid [ C17 H30 O7, overall=49.67, db=49.67, Lipid ID=LMFA01170075, KEGG ID=C04529, METLIN ID=45918 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid","Ionization mode":"+","Mass":"346.2014","Retention Time":"5.631","Score":"49.67","KEGG ID":"C04529","MS1 Composite Spectrum":"(347.2087, 26240.27)(348.2089, 1861.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O7","Frequency":"3","HMP ID":"","LMP ID":"LMFA01170075"},{"Metabolite":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate -1.6573334","Annotations":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate [ C6 H8 O6, overall=98.95, db=98.95, KEGG ID=C04471, METLIN ID=66189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate -1.6573334","Ionization mode":"-","Mass":"176.032","Retention Time":"1.6573334","Score":"98.95","KEGG ID":"C04471","MS1 Composite Spectrum":"(175.0249, 35867.33)(176.0284, 2836.26)(177.0296, 960.69)(157.0142, 6097.75)(158.0169, 847.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(5-Phenyl-1,2,4-triazol-3-yl)urea +0.97900003","Annotations":"(5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=68.50, db=68.50, KEGG ID=C15383, METLIN ID=70853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(5-Phenyl-1,2,4-triazol-3-yl)urea +0.97900003","Ionization mode":"+","Mass":"203.0812","Retention Time":"0.97900003","Score":"68.5","KEGG ID":"C15383","MS1 Composite Spectrum":"(204.0882, 11341.19)(205.0866, 2027.94)(221.1151, 1081.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N5 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(5-Phenyl-1,2,4-triazol-3-yl)urea -5.596667","Annotations":"(5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=95.52, db=95.52, KEGG ID=C15383, METLIN ID=70853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(5-Phenyl-1,2,4-triazol-3-yl)urea -5.596667","Ionization mode":"-","Mass":"249.0854","Retention Time":"5.596667","Score":"95.52","KEGG ID":"C15383","MS1 Composite Spectrum":"(248.0781, 47632.69)(249.0816, 6767.33)(250.0846, 1103.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N5 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(6S,9R)-Vomifoliol","Annotations":"(6S,9R)-Vomifoliol [ C13 H20 O3, overall=46.36, db=46.36, CAS ID=23526-45-6, KEGG ID=C01760, METLIN ID=65649 ]","CAS Number":"23526-45-6","ChEBI ID":"","Compound Name":"(6S,9R)-Vomifoliol","Ionization mode":"+","Mass":"246.1251","Retention Time":"1.6209999","Score":"46.36","KEGG ID":"C01760","MS1 Composite Spectrum":"(269.1155, 6233.99)(247.131, 7171.42)(264.1577, 1695.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(9R,13R)-1a,1b-dihomo-jasmonic acid -9.66","Annotations":"(9R,13R)-1a,1b-dihomo-jasmonic acid [ C14 H22 O3, overall=67.59, db=67.59, Lipid ID=LMFA02010010, METLIN ID=36062 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(9R,13R)-1a,1b-dihomo-jasmonic acid -9.66","Ionization mode":"-","Mass":"238.1562","Retention Time":"9.66","Score":"67.59","KEGG ID":"","MS1 Composite Spectrum":"(237.1491, 3627.22)(238.1525, 966.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA02010010"},{"Metabolite":"(E)-2-(Methoxycarbonylmethyl)butenedioate 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6324.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +1.624","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=45.45, db=45.45, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ]","CAS Number":"81135-57-1","ChEBI ID":"","Compound Name":"(E)-2-Butenyl-4-methyl-threonine +1.624","Ionization mode":"+","Mass":"187.1213","Retention Time":"1.624","Score":"45.45","KEGG ID":"C12029","MS1 Composite Spectrum":"(188.1285, 11991.9)(189.1261, 3961.62)(205.1553, 2012.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-3-methylglutaconic acid +1.3973335","Annotations":"(E)-3-methylglutaconic acid [ C6 H8 O4, overall=44.62, db=44.62, Lipid ID=LMFA01170068, METLIN ID=45911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(E)-3-methylglutaconic acid +1.3973335","Ionization mode":"+","Mass":"144.0433","Retention Time":"1.3973335","Score":"44.62","KEGG ID":"","MS1 Composite Spectrum":"(127.0395, 2516.99)(145.0497, 2759.98)(162.0768, 2898.17)(306.1227, 1238.94)(289.091, 1678.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA01170068"},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate -1.1296667","Annotations":"(R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=99.12, db=99.12, KEGG ID=C19675, METLIN ID=73285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-2,3-Dihydroxypropane-1-sulfonate -1.1296667","Ionization mode":"-","Mass":"156.0092","Retention Time":"1.1296667","Score":"99.12","KEGG ID":"C19675","MS1 Composite Spectrum":"(155.002, 34397.25)(156.0043, 1893.64)(156.9999, 1744.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-Indenestrol A","Annotations":"(R)-Indenestrol A [ C18 H18 O2, overall=79.63, db=79.63, CAS ID=115217-03-3, KEGG ID=C14546, METLIN ID=70145 ]","CAS Number":"115217-03-3","ChEBI ID":"","Compound Name":"(R)-Indenestrol A","Ionization mode":"+","Mass":"288.1116","Retention Time":"5.531667","Score":"79.63","KEGG ID":"C14546","MS1 Composite Spectrum":"(289.1188, 12769.47)(290.1242, 2526.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-ATPA +3.2523334","Annotations":"(S)-ATPA [ C10 H16 N2 O4, overall=53.59, db=53.59, KEGG ID=C13733, METLIN ID=69667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ATPA +3.2523334","Ionization mode":"+","Mass":"228.112","Retention Time":"3.2523334","Score":"53.59","KEGG ID":"C13733","MS1 Composite Spectrum":"(251.1041, 2114.29)(229.1191, 7491.05)(230.1138, 1820.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-b-amino-isobutyric acid","Annotations":"(S)-b-amino-isobutyric 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ID":""},{"Metabolite":"?-Glutamyl-?-aminopropiononitrile","Annotations":"?-Glutamyl-?-aminopropiononitrile [ C8 H13 N3 O3, overall=85.55, db=85.55, CAS ID=, KEGG ID=C06114, METLIN ID=63620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminopropiononitrile","Ionization mode":"+","Mass":"199.0963","Retention Time":"2.2343333","Score":"85.55","KEGG ID":"C06114","MS1 Composite Spectrum":"(200.1034, 16801.3)(201.1062, 1976.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +1.717","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=86.03, db=86.03, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +1.717","Ionization mode":"+","Mass":"179.0951","Retention Time":"1.717","Score":"86.03","KEGG ID":"","MS1 Composite Spectrum":"(180.1023, 26653.2)(181.1052, 3436.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol","Annotations":"1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol [ C15 H23 N O3, overall=68.13, db=68.13, CAS ID=6452-71-7, METLIN ID=34545 ]","CAS Number":"6452-71-7","ChEBI ID":"","Compound Name":"1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol","Ionization mode":"+","Mass":"265.1681","Retention Time":"4.8283334","Score":"68.13","KEGG ID":"","MS1 Composite Spectrum":"(266.1754, 7369.5)(267.1755, 1784.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Bis(chloromethoxy)ethane +0.83933336","Annotations":"1,2-Bis(chloromethoxy)ethane [ C4 H8 Cl2 O2, overall=64.95, db=64.95, CAS ID=13483-18-6, KEGG ID=C19348, METLIN ID=73053 ]","CAS Number":"13483-18-6","ChEBI ID":"","Compound Name":"1,2-Bis(chloromethoxy)ethane +0.83933336","Ionization mode":"+","Mass":"157.9895","Retention Time":"0.83933336","Score":"64.95","KEGG ID":"C19348","MS1 Composite Spectrum":"(158.997, 28358.35)(159.999, 1366.72)(160.9895, 1166.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 Cl2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Butadiene +3.592","Annotations":"1,3-Butadiene [ C4 H6, overall=47.48, db=47.48, CAS ID=106-99-0, KEGG ID=C16450, METLIN ID=71203 ]","CAS Number":"106-99-0","ChEBI ID":"","Compound Name":"1,3-Butadiene +3.592","Ionization mode":"+","Mass":"54.0468","Retention Time":"3.592","Score":"47.48","KEGG ID":"C16450","MS1 Composite Spectrum":"(55.0541, 8888.8)(72.0806, 7580.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1,6-Dimethoxypyrene","Annotations":"1,6-Dimethoxypyrene [ C18 H14 O2, overall=68.37, db=68.37, KEGG ID=C18260, METLIN ID=72104 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,6-Dimethoxypyrene","Ionization mode":"+","Mass":"262.0994","Retention Time":"3.1490002","Score":"68.37","KEGG ID":"C18260","MS1 Composite Spectrum":"(285.0868, 2251.92)(263.1066, 10344.14)(264.116, 2451.08)(280.1295, 1602.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1002.3997@3.4493332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1002.3997@3.4493332","Ionization mode":"-","Mass":"1002.3997","Retention Time":"3.4493332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1001.3924, 11402.75)(1002.3958, 5241.54)(1003.3984, 1942.45)(1004.4001, 353.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1002.5523@8.309999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1002.5523@8.309999","Ionization mode":"-","Mass":"1002.5523","Retention Time":"8.309999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1001.5451, 52885.69)(1002.5483, 30119.1)(1003.548, 13630.37)(1004.5475, 5085.66)(1005.552, 1457.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1015.2646@0.8899999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1015.2646@0.8899999","Ionization mode":"-","Mass":"1015.2646","Retention Time":"0.8899999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1014.2573, 3869.59)(1015.2592, 2563.79)(1016.2562, 3499.61)(1017.2523, 2214.25)(1018.2572, 2410.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1017.2516@0.89066666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1017.2516@0.89066666","Ionization mode":"-","Mass":"1017.2516","Retention Time":"0.89066666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1016.2443, 2629.5)(1017.2484, 1792.18)(1018.2399, 2409.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"102.9593@0.83100003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"102.9593@0.83100003","Ionization mode":"-","Mass":"102.9593","Retention Time":"0.83100003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(101.952, 5938.12)(102.9477, 1326.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1024.3813@3.4399998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1024.3813@3.4399998","Ionization mode":"+","Mass":"1024.3813","Retention Time":"3.4399998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1025.3885, 10183.36)(1026.3926, 5233.94)(1027.3932, 1710.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1025.264@0.89199996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1025.264@0.89199996","Ionization mode":"-","Mass":"1025.264","Retention Time":"0.89199996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1024.2567, 3539.7)(1025.2505, 1524.87)(1026.2592, 5478.02)(1027.2635, 1946.34)(1028.2566, 6519.83)(1029.2607, 1548.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1028.5819@9.230332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1028.5819@9.230332","Ionization mode":"-","Mass":"1028.5819","Retention Time":"9.230332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1027.5746, 5979.7)(1028.5789, 4050.66)(1029.5818, 1759.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1041.2449@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1041.2449@0.891","Ionization mode":"-","Mass":"1041.2449","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1040.2445, 3629.69)(1041.2412, 1584.66)(1042.2358, 4550.34)(1043.2476, 1645.53)(1044.2349, 5298.43)(1045.2433, 1704.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1053.2399@0.88966674","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1053.2399@0.88966674","Ionization mode":"-","Mass":"1053.2399","Retention Time":"0.88966674","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1052.2325, 2172.88)(1053.2228, 1869.51)(1054.2224, 2437.96)(1055.2246, 1200.57)(1056.221, 2543.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1057.2292@0.8893333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1057.2292@0.8893333","Ionization mode":"-","Mass":"1057.2292","Retention Time":"0.8893333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1056.2219, 2693.61)(1057.2285, 1517.31)(1058.2139, 2423.74)(1059.2234, 1076.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1061.2134@0.89166665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1061.2134@0.89166665","Ionization mode":"-","Mass":"1061.2134","Retention Time":"0.89166665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1060.216, 3321.11)(1061.2264, 1596.7)(1062.2137, 3308.92)(1063.2275, 1796.63)(1064.2229, 3063.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1067.6366@11.6640005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1067.6366@11.6640005","Ionization mode":"+","Mass":"1067.6366","Retention Time":"11.6640005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1068.6439, 2761.82)(1069.647, 1821.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1073.2283@0.89033335","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1073.2283@0.89033335","Ionization mode":"-","Mass":"1073.2283","Retention Time":"0.89033335","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1072.2211, 2452.41)(1073.2112, 1883.37)(1074.2136, 3032.14)(1075.2101, 2545.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1083.2375@0.88966674","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1083.2375@0.88966674","Ionization mode":"-","Mass":"1083.2375","Retention Time":"0.88966674","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1082.2292, 1904.04)(1083.2128, 1904.68)(1084.2274, 2429.27)(1085.2242, 1739.07)(1064.2183, 2675.13)(1065.2222, 2305.79)(1066.2239, 2843.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1087.2325@0.889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1087.2325@0.889","Ionization mode":"-","Mass":"1087.2325","Retention 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Composite Spectrum":"(413.2671, 1251.88)(431.2785, 9897.54)(432.2823, 4139.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester -7.763334","Annotations":"15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=71.06, db=71.06, CAS ID=130273-87-9, METLIN ID=45718 ]","CAS Number":"130273-87-9","ChEBI ID":"","Compound Name":"15(R)-17-phenyl trinor PGF2? isopropyl ester -7.763334","Ionization mode":"-","Mass":"430.2681","Retention Time":"7.763334","Score":"71.06","KEGG ID":"","MS1 Composite Spectrum":"(905.5352, 3103.93)(906.5377, 1643.98)(907.5357, 773.75)(429.2606, 1089.75)(475.2663, 16616.53)(476.27, 4534.54)(477.2789, 1151.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"153.8906@0.894","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"153.8906@0.894","Ionization mode":"-","Mass":"153.8906","Retention Time":"0.894","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(352.7805, 5883.73)(152.8836, 19480.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"161.9843@0.82666665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"161.9843@0.82666665","Ionization mode":"-","Mass":"161.9843","Retention Time":"0.82666665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(160.9771, 18665.57)(161.9811, 1056.09)(162.9829, 22631.26)(163.9865, 666.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1629.096@10.586","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1629.096@10.586","Ionization mode":"-","Mass":"1629.096","Retention Time":"10.586","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1628.0887, 2599.38)(1629.0944, 2723.91)(1630.096, 1725.03)(1631.0978, 507.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1651.0864@10.5876665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1651.0864@10.5876665","Ionization mode":"-","Mass":"1651.0864","Retention Time":"10.5876665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1650.081, 1400.71)(1651.0848, 1545.03)(1652.0835, 920.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -10.588","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=49.96, db=49.96, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -10.588","Ionization mode":"-","Mass":"532.2874","Retention Time":"10.588","Score":"49.96","KEGG ID":"C03033","MS1 Composite Spectrum":"(531.2804, 1768.98)(532.2808, 959.59)(513.2694, 2864.19)(514.2723, 1023.66)(515.2686, 1060.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"3","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"18-hydroxy-9S,10R-epoxy-stearic acid","Annotations":"18-hydroxy-9S,10R-epoxy-stearic acid [ C18 H34 O4, overall=94.07, db=94.07, Lipid ID=LMFA02000004, METLIN ID=36011 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9S,10R-epoxy-stearic acid","Ionization mode":"+","Mass":"336.2281","Retention Time":"10.126666","Score":"94.07","KEGG ID":"","MS1 Composite Spectrum":"(337.2354, 17581.36)(338.2392, 3310.57)(339.2465, 791.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA02000004"},{"Metabolite":"199.9681@0.8373334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"199.9681@0.8373334","Ionization mode":"+","Mass":"199.9681","Retention Time":"0.8373334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(200.9746, 10189.18)(201.9777, 2985.05)(202.9724, 3209.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"19-hydroxy-Resolvin E1","Annotations":"19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=73.18, db=73.18, Lipid ID=LMFA03070045, METLIN ID=75045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-Resolvin E1","Ionization mode":"+","Mass":"366.2046","Retention Time":"6.4916663","Score":"73.18","KEGG ID":"","MS1 Composite Spectrum":"(389.1933, 5363.88)(390.1982, 1228.39)(367.2119, 8067.93)(368.2179, 2072.61)(384.2387, 5126.55)(385.2364, 1822.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O6","Frequency":"3","HMP ID":"","LMP ID":"LMFA03070045"},{"Metabolite":"19-methyl-heneicosanoic acid","Annotations":"19-methyl-heneicosanoic acid [ C22 H44 O2, overall=83.36, db=83.36, Lipid ID=LMFA01020227, METLIN ID=73673 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-methyl-heneicosanoic acid","Ionization mode":"+","Mass":"357.3601","Retention Time":"12.686333","Score":"83.36","KEGG ID":"","MS1 Composite Spectrum":"(358.3674, 8664.72)(359.3708, 1927.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01020227"},{"Metabolite":"1-Amino-1-deoxy-scyllo-inositol 4-phosphate","Annotations":"1-Amino-1-deoxy-scyllo-inositol 4-phosphate [ C6 H14 N O8 P, overall=61.55, db=61.55, CAS ID=, KEGG ID=C01283, METLIN ID=64553 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Amino-1-deoxy-scyllo-inositol 4-phosphate","Ionization mode":"+","Mass":"259.0463","Retention Time":"1.052","Score":"61.55","KEGG ID":"C01283","MS1 Composite Spectrum":"(260.0542, 8707.26)(261.0577, 1520.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N O8 P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1-Amino-1-deoxy-scyllo-inositol 4-phosphate +1.0059999","Annotations":"1-Amino-1-deoxy-scyllo-inositol 4-phosphate [ C6 H14 N O8 P, overall=32.64, db=32.64, CAS ID=, KEGG ID=C01283, METLIN ID=64553 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Amino-1-deoxy-scyllo-inositol 4-phosphate +1.0059999","Ionization mode":"+","Mass":"237.0673","Retention Time":"1.0059999","Score":"32.64","KEGG ID":"C01283","MS1 Composite Spectrum":"(260.0551, 6062.03)(255.1054, 2621.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N O8 P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +1.7743334","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=65.08, db=65.08, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +1.7743334","Ionization mode":"+","Mass":"165.0792","Retention Time":"1.7743334","Score":"65.08","KEGG ID":"","MS1 Composite Spectrum":"(166.0848, 20459.57)(167.084, 1349.02)(168.0751, 1772.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"3","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.123","Annotations":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide [ C12 H15 N O, overall=71.58, db=71.58, KEGG ID=C04731, METLIN ID=66251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.123","Ionization mode":"+","Mass":"211.0966","Retention Time":"4.123","Score":"71.58","KEGG ID":"C04731","MS1 Composite Spectrum":"(212.1039, 9845.02)(213.1105, 1871.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +3.904","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=84.25, db=84.25, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +3.904","Ionization mode":"+","Mass":"207.0537","Retention Time":"3.904","Score":"84.25","KEGG ID":"C14801","MS1 Composite Spectrum":"(230.0429, 25165.39)(231.0469, 2600.64)(208.0611, 11233.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1-Tridecene-3,5,7,9,11-pentayne","Annotations":"1-Tridecene-3,5,7,9,11-pentayne [ C13 H6, overall=50.65, db=50.65, CAS ID=2060-59-5, KEGG ID=C08464, METLIN ID=66997 ]","CAS Number":"2060-59-5","ChEBI ID":"","Compound Name":"1-Tridecene-3,5,7,9,11-pentayne","Ionization mode":"+","Mass":"179.0757","Retention Time":"6.324","Score":"50.65","KEGG ID":"C08464","MS1 Composite Spectrum":"(180.0822, 5547.32)(181.0846, 1341.81)(182.082, 4874.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +6.956","Annotations":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) [ C19 H23 N O5, overall=76.87, db=76.87, CAS ID=, METLIN ID=44361 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +6.956","Ionization mode":"+","Mass":"345.1583","Retention Time":"6.956","Score":"76.87","KEGG ID":"","MS1 Composite Spectrum":"(346.1655, 5417.85)(347.168, 1463.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2(?-D-Mannosyl)-D-glycerate","Annotations":"2(?-D-Mannosyl)-D-glycerate [ C9 H16 O9, overall=47.59, db=47.59, CAS ID=, KEGG ID=C11544, METLIN ID=63171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2(?-D-Mannosyl)-D-glycerate","Ionization mode":"+","Mass":"268.0793","Retention Time":"2.7386668","Score":"47.59","KEGG ID":"C11544","MS1 Composite Spectrum":"(291.0682, 7000.24)(269.0868, 13982.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2(3H)-Furanone +1.397","Annotations":"2(3H)-Furanone [ C4 H4 O2, overall=47.55, db=47.55, CAS ID=20825-71-2, KEGG ID=C17602, METLIN ID=71807 ]","CAS Number":"20825-71-2","ChEBI ID":"","Compound Name":"2(3H)-Furanone +1.397","Ionization mode":"+","Mass":"84.0212","Retention Time":"1.397","Score":"47.55","KEGG ID":"C17602","MS1 Composite Spectrum":"(85.0285, 10347.99)(102.0549, 4531.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid -2.066","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=94.72, db=94.72, CAS ID=4432-31-9, METLIN ID=44696 ]","CAS Number":"4432-31-9","ChEBI ID":"","Compound Name":"2-(N-morpholino)ethanesulfonic acid -2.066","Ionization mode":"-","Mass":"255.0771","Retention Time":"2.066","Score":"94.72","KEGG ID":"","MS1 Composite Spectrum":"(254.0699, 21489.2)(255.073, 2993.18)(256.0684, 1224.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid -2.6803334","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=99.57, db=99.57, CAS ID=4432-31-9, METLIN ID=44696 ]","CAS Number":"4432-31-9","ChEBI ID":"","Compound Name":"2-(N-morpholino)ethanesulfonic acid -2.6803334","Ionization mode":"-","Mass":"195.0565","Retention Time":"2.6803334","Score":"99.57","KEGG ID":"","MS1 Composite Spectrum":"(194.0493, 26152.09)(195.052, 1985.32)(196.0476, 1257.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.2276664","Annotations":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=59.41, db=59.41, KEGG ID=C15061, METLIN ID=70555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.2276664","Ionization mode":"+","Mass":"439.2726","Retention Time":"6.2276664","Score":"59.41","KEGG ID":"C15061","MS1 Composite Spectrum":"(440.2799, 61401.96)(441.2831, 3882.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.486","Annotations":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=71.93, db=71.93, CAS ID=, METLIN ID=44018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.486","Ionization mode":"-","Mass":"552.3103","Retention Time":"7.486","Score":"71.93","KEGG ID":"","MS1 Composite Spectrum":"(551.303, 5108.83)(552.3064, 1724.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose","Annotations":"2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose [ C10 H18 N2 O5, overall=72.75, db=72.75, KEGG ID=C19972, METLIN ID=73461 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose","Ionization mode":"+","Mass":"246.122","Retention Time":"1.0983334","Score":"72.75","KEGG ID":"C19972","MS1 Composite Spectrum":"(269.1175, 4214.85)(247.1293, 22002.4)(248.1286, 3090.29)(249.1315, 2093.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +3.991333","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=44.42, db=44.42, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +3.991333","Ionization mode":"+","Mass":"220.0974","Retention Time":"3.991333","Score":"44.42","KEGG ID":"","MS1 Composite Spectrum":"(243.0861, 4045.45)(238.1324, 2213.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6-hydroxylaminotoluene +1.382","Annotations":"2,4-Diamino-6-hydroxylaminotoluene [ C7 H11 N3 O, overall=98.59, db=98.59, KEGG ID=C16399, METLIN ID=71187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Diamino-6-hydroxylaminotoluene +1.382","Ionization mode":"+","Mass":"153.0906","Retention Time":"1.382","Score":"98.59","KEGG ID":"C16399","MS1 Composite Spectrum":"(154.0979, 602498.3)(155.1008, 49407.09)(156.1023, 5677.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diaminoanisole","Annotations":"2,4-Diaminoanisole [ C7 H10 N2 O, overall=84.80, db=84.80, CAS ID=615-05-4, KEGG ID=C19218, METLIN ID=72941 ]","CAS Number":"615-05-4","ChEBI ID":"","Compound Name":"2,4-Diaminoanisole","Ionization mode":"+","Mass":"155.106","Retention Time":"3.1526668","Score":"84.8","KEGG ID":"C19218","MS1 Composite Spectrum":"(156.1133, 36250.95)(157.1173, 3044.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +7.7899995","Annotations":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone [ C18 H18 O4, overall=39.65, db=39.65, Lipid ID=LMPK12120225, METLIN ID=52029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +7.7899995","Ionization mode":"+","Mass":"298.1224","Retention Time":"7.7899995","Score":"39.65","KEGG ID":"","MS1 Composite Spectrum":"(321.1113, 3614.85)(299.1308, 2439.82)(316.1559, 3576.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPK12120225"},{"Metabolite":"2,6-Dihydroxynicotinate","Annotations":"2,6-Dihydroxynicotinate [ C6 H5 N O4, overall=33.80, db=33.80, CAS ID=, KEGG ID=C15523, METLIN ID=63880 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,6-Dihydroxynicotinate","Ionization mode":"+","Mass":"155.0208","Retention Time":"0.9193333","Score":"33.8","KEGG ID":"C15523","MS1 Composite Spectrum":"(178.0094, 5186.07)(173.0562, 2240.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Dimethoxyphenol +3.6943333","Annotations":"2,6-Dimethoxyphenol [ C8 H10 O3, overall=69.95, db=69.95, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ]","CAS Number":"91-10-1","ChEBI ID":"","Compound Name":"2,6-Dimethoxyphenol +3.6943333","Ionization mode":"+","Mass":"154.0627","Retention Time":"3.6943333","Score":"69.95","KEGG ID":"C10787","MS1 Composite Spectrum":"(137.06, 4470.42)(155.07, 9635.71)(156.0717, 1503.11)(326.1623, 1710.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"20?-Dihydroprednisolone","Annotations":"20?-Dihydroprednisolone [ C21 H30 O5, overall=74.78, db=74.78, CAS ID=2299-46-9, METLIN ID=2069 ]","CAS Number":"2299-46-9","ChEBI ID":"","Compound Name":"20?-Dihydroprednisolone","Ionization mode":"+","Mass":"384.1904","Retention Time":"3.8366668","Score":"74.78","KEGG ID":"","MS1 Composite Spectrum":"(385.1977, 8091.79)(386.201, 2375.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"210.1029@3.6006668","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"210.1029@3.6006668","Ionization mode":"+","Mass":"210.1029","Retention Time":"3.6006668","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(211.1102, 10444.88)(212.1133, 1453.44)(213.0999, 7591.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol","Annotations":"24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol [ C23 H38 O2, overall=77.74, db=77.74, Lipid ID=LMST04060013, METLIN ID=84913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol","Ionization mode":"-","Mass":"346.2861","Retention Time":"10.59","Score":"77.74","KEGG ID":"","MS1 Composite Spectrum":"(345.279, 6560.56)(346.2827, 1962.47)(327.2668, 1298.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O2","Frequency":"3","HMP ID":"","LMP ID":"LMST04060013"},{"Metabolite":"24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol","Annotations":"24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol [ C28 H48 O9, overall=57.81, db=57.81, Lipid ID=LMST01031079, METLIN ID=84029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol","Ionization mode":"+","Mass":"528.325","Retention Time":"12.375333","Score":"57.81","KEGG ID":"","MS1 Composite Spectrum":"(529.3336, 7525.39)(530.3373, 1846.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O9","Frequency":"3","HMP ID":"","LMP ID":"LMST01031079"},{"Metabolite":"26,27-bisnor-22-dehydro-cholesterol","Annotations":"26,27-bisnor-22-dehydro-cholesterol [ C25 H40 O, overall=80.36, db=80.36, Lipid ID=LMST01010287, METLIN ID=83889 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26,27-bisnor-22-dehydro-cholesterol","Ionization mode":"+","Mass":"378.2881","Retention Time":"8.632","Score":"80.36","KEGG ID":"","MS1 Composite Spectrum":"(379.2966, 5367.87)(380.2987, 1412.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O","Frequency":"3","HMP ID":"","LMP ID":"LMST01010287"},{"Metabolite":"296.1739@4.1966667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"296.1739@4.1966667","Ionization mode":"+","Mass":"296.1739","Retention Time":"4.1966667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(297.1812, 8383.9)(298.1824, 2352.17)(299.1715, 10749.61)(300.1749, 2713.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one","Annotations":"2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one [ C25 H40 O3, overall=54.99, db=54.99, KEGG ID=C15422, METLIN ID=70891 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one","Ionization mode":"+","Mass":"388.2969","Retention Time":"12.832667","Score":"54.99","KEGG ID":"C15422","MS1 Composite Spectrum":"(389.3042, 3192.39)(390.31, 1953.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-14,16-dimethyloctadecan-3-ol","Annotations":"2-amino-14,16-dimethyloctadecan-3-ol [ C20 H43 N O, overall=58.60, db=58.60, Lipid ID=LMSP01080031, METLIN ID=53931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-14,16-dimethyloctadecan-3-ol","Ionization mode":"+","Mass":"335.3186","Retention Time":"12.502","Score":"58.6","KEGG ID":"","MS1 Composite Spectrum":"(336.3259, 4764.06)(337.3274, 1558.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H43 N O","Frequency":"3","HMP ID":"","LMP ID":"LMSP01080031"},{"Metabolite":"2-Amino-2-deoxyisochorismate +3.3806667","Annotations":"2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=45.46, db=45.46, KEGG ID=C18054, METLIN ID=72009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-2-deoxyisochorismate +3.3806667","Ionization mode":"+","Mass":"225.0646","Retention Time":"3.3806667","Score":"45.46","KEGG ID":"C18054","MS1 Composite Spectrum":"(248.0522, 2106.41)(226.0717, 6810.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone +3.3716667","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=76.54, db=76.54, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone +3.3716667","Ionization mode":"+","Mass":"182.1061","Retention Time":"3.3716667","Score":"76.54","KEGG ID":"","MS1 Composite Spectrum":"(183.1133, 11261.55)(184.11, 1434.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate -1.6156667","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=69.24, db=69.24, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate -1.6156667","Ionization mode":"-","Mass":"145.0733","Retention Time":"1.6156667","Score":"69.24","KEGG ID":"C05825","MS1 Composite Spectrum":"(289.138, 630.84)(144.0667, 2768.86)(204.087, 7325.34)(205.0875, 958.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-8-oxo-9,10-epoxy-decanoic acid","Annotations":"2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=45.30, db=45.30, KEGG ID=C12027, METLIN ID=35859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-8-oxo-9,10-epoxy-decanoic acid","Ionization mode":"+","Mass":"215.1159","Retention Time":"1.2993335","Score":"45.3","KEGG ID":"C12027","MS1 Composite Spectrum":"(216.1206, 4001.3)(233.1503, 14190.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Chloro-3-oxoadipate -0.9786667","Annotations":"2-Chloro-3-oxoadipate [ C6 H7 Cl O5, overall=43.77, db=43.77, KEGG ID=C12836, METLIN ID=69493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Chloro-3-oxoadipate -0.9786667","Ionization mode":"-","Mass":"193.9993","Retention Time":"0.9786667","Score":"43.77","KEGG ID":"C12836","MS1 Composite Spectrum":"(192.992, 1534.44)(238.9973, 2226.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 Cl O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate -1.2393333","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=53.45, db=53.45, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate -1.2393333","Ionization mode":"-","Mass":"162.0525","Retention Time":"1.2393333","Score":"53.45","KEGG ID":"C03979","MS1 Composite Spectrum":"(323.0975, 5056.65)(324.0987, 1258.42)(369.1008, 930.51)(161.0454, 1912.8)(221.0667, 2076.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Deoxy-scyllo-inosamine","Annotations":"2-Deoxy-scyllo-inosamine [ C6 H13 N O4, overall=84.84, db=84.84, CAS ID=72075-06-0, KEGG ID=C17580, METLIN ID=71789 ]","CAS Number":"72075-06-0","ChEBI ID":"","Compound Name":"2-Deoxy-scyllo-inosamine","Ionization mode":"+","Mass":"163.0849","Retention Time":"0.9303333","Score":"84.84","KEGG ID":"C17580","MS1 Composite Spectrum":"(186.074, 10976.54)(187.0765, 1219.78)(349.1596, 11202.45)(350.1568, 2975.1)(164.092, 22686.76)(165.0947, 2170.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine -2.5096667","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=47.53, db=47.53, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine -2.5096667","Ionization mode":"-","Mass":"228.0744","Retention Time":"2.5096667","Score":"47.53","KEGG ID":"C00526","MS1 Composite Spectrum":"(227.0672, 5280.33)(273.0723, 3544.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.0676666","Annotations":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=84.98, db=84.98, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ]","CAS Number":"40778-16-3","ChEBI ID":"","Compound Name":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.0676666","Ionization mode":"+","Mass":"184.133","Retention Time":"1.0676666","Score":"84.98","KEGG ID":"C10916","MS1 Composite Spectrum":"(185.1403, 90558.69)(186.1433, 9804.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Ethyltoluene","Annotations":"2-Ethyltoluene [ C9 H12, overall=87.40, db=87.40, CAS ID=611-14-3, KEGG ID=C14572, METLIN ID=70167 ]","CAS Number":"611-14-3","ChEBI ID":"","Compound Name":"2-Ethyltoluene","Ionization mode":"+","Mass":"120.0936","Retention Time":"5.194","Score":"87.4","KEGG ID":"C14572","MS1 Composite Spectrum":"(121.1009, 34679.22)(122.1044, 3615.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Formyloxymethylclavam","Annotations":"2-Formyloxymethylclavam [ C7 H9 N O4, overall=47.55, db=47.55, KEGG ID=C17356, METLIN ID=71630 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Formyloxymethylclavam","Ionization mode":"-","Mass":"171.0539","Retention Time":"1.3856667","Score":"47.55","KEGG ID":"C17356","MS1 Composite Spectrum":"(341.1064, 1485.34)(387.1074, 1261.35)(170.0468, 1058.05)(230.0669, 3478.26)(216.0522, 2536.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.0816666","Annotations":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=80.88, db=80.88, Lipid ID=LMFA01050242, METLIN ID=74608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.0816666","Ionization mode":"+","Mass":"174.0536","Retention Time":"1.0816666","Score":"80.88","KEGG ID":"","MS1 Composite Spectrum":"(197.0426, 7050.34)(192.0875, 17337.13)(193.0896, 1780.02)(349.1113, 5910.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"3","HMP ID":"","LMP ID":"LMFA01050242"},{"Metabolite":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.6303333","Annotations":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=56.15, db=56.15, Lipid ID=LMFA01050242, METLIN ID=74608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.6303333","Ionization mode":"-","Mass":"174.0529","Retention Time":"1.6303333","Score":"56.15","KEGG ID":"","MS1 Composite Spectrum":"(393.1017, 621.74)(173.0456, 3872.9)(174.0503, 1162.61)(233.0672, 1054.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"3","HMP ID":"","LMP ID":"LMFA01050242"},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- +0.92766666","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.28, db=47.28, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- +0.92766666","Ionization mode":"+","Mass":"128.0476","Retention Time":"0.92766666","Score":"47.28","KEGG ID":"","MS1 Composite Spectrum":"(129.0553, 8862.41)(146.0814, 224729.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- +3.2593334","Annotations":"2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- [ C14 H20 N2 O3, overall=71.03, db=71.03, CAS ID=40053-65-4, METLIN ID=1944 ]","CAS Number":"40053-65-4","ChEBI ID":"","Compound Name":"2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- +3.2593334","Ionization mode":"+","Mass":"264.1478","Retention Time":"3.2593334","Score":"71.03","KEGG ID":"","MS1 Composite Spectrum":"(265.1548, 28321.17)(266.1555, 6478.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-2-hydropyrone-4,6-dicarboxylate","Annotations":"2-Hydroxy-2-hydropyrone-4,6-dicarboxylate [ C7 H6 O6, overall=40.85, db=40.85, KEGG ID=C05375, METLIN ID=66315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-2-hydropyrone-4,6-dicarboxylate","Ionization mode":"-","Mass":"186.0151","Retention Time":"0.963","Score":"40.85","KEGG ID":"C05375","MS1 Composite Spectrum":"(185.0086, 884.09)(245.0291, 16929.55)(231.0132, 8247.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=79.07, db=79.07, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone","Ionization mode":"+","Mass":"388.1164","Retention Time":"6.69","Score":"79.07","KEGG ID":"","MS1 Composite Spectrum":"(411.1056, 3000.63)(389.1244, 3017.59)(406.15, 5886.24)(407.1543, 1486.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"3","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.6163334","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=46.34, db=46.34, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.6163334","Ionization mode":"-","Mass":"228.0635","Retention Time":"1.6163334","Score":"46.34","KEGG ID":"C06581","MS1 Composite Spectrum":"(227.058, 2248.29)(287.0767, 2612.24)(273.0643, 1297.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-hydroxy-4- (methylthio) butyric acid","Annotations":"2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=97.12, db=97.12, CAS ID=4857-44-7, METLIN ID=44706 ]","CAS Number":"4857-44-7","ChEBI ID":"","Compound Name":"2-hydroxy-4- (methylthio) butyric acid","Ionization mode":"+","Mass":"150.0356","Retention Time":"2.1656666","Score":"97.12","KEGG ID":"","MS1 Composite Spectrum":"(133.0318, 5486.4)(173.0243, 2421.81)(151.0429, 22172.35)(152.0456, 1652.06)(153.0409, 1310.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-hydroxy-decanedioic acid","Annotations":"2-hydroxy-decanedioic acid [ C10 H18 O5, overall=43.61, db=43.61, Lipid ID=LMFA01170076, METLIN ID=74931, HMP ID=HMDB00424 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-hydroxy-decanedioic acid","Ionization mode":"+","Mass":"218.1158","Retention Time":"5.623333","Score":"43.61","KEGG ID":"","MS1 Composite Spectrum":"(241.1056, 3085.69)(219.1251, 1443.52)(236.1494, 2612.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O5","Frequency":"3","HMP ID":"HMDB00424","LMP ID":"LMFA01170076"},{"Metabolite":"2-Hydroxyethinylestradiol","Annotations":"2-Hydroxyethinylestradiol [ C20 H24 O3, overall=55.55, db=55.55, CAS ID=50394-89-3, METLIN ID=1160 ]","CAS Number":"50394-89-3","ChEBI ID":"","Compound Name":"2-Hydroxyethinylestradiol","Ionization mode":"+","Mass":"334.1531","Retention Time":"4.4476666","Score":"55.55","KEGG ID":"","MS1 Composite Spectrum":"(335.1603, 7317.22)(336.1662, 2884.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxyethinylestradiol +5.0263333","Annotations":"2-Hydroxyethinylestradiol [ C20 H24 O3, overall=78.92, db=78.92, CAS ID=50394-89-3, METLIN ID=1160 ]","CAS Number":"50394-89-3","ChEBI ID":"","Compound Name":"2-Hydroxyethinylestradiol +5.0263333","Ionization mode":"+","Mass":"334.1534","Retention Time":"5.0263333","Score":"78.92","KEGG ID":"","MS1 Composite Spectrum":"(335.1607, 7644.03)(336.1647, 1943.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Indanone oxime","Annotations":"2-Indanone oxime [ C9 H9 N O, overall=94.75, db=94.75, CAS ID=3349-63-1, KEGG ID=C14639, METLIN ID=70226 ]","CAS Number":"3349-63-1","ChEBI ID":"","Compound Name":"2-Indanone oxime","Ionization mode":"+","Mass":"147.0687","Retention Time":"6.2783337","Score":"94.75","KEGG ID":"C14639","MS1 Composite Spectrum":"(148.076, 62231.82)(149.0795, 6934.07)(150.0912, 1147.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-dodecanedioic acid","Annotations":"2-methyl-dodecanedioic acid [ C13 H24 O4, overall=77.76, db=77.76, Lipid ID=LMFA01170010, METLIN ID=74902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-dodecanedioic acid","Ionization mode":"-","Mass":"244.167","Retention Time":"8.854","Score":"77.76","KEGG ID":"","MS1 Composite Spectrum":"(243.1597, 3349.01)(244.1636, 679.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA01170010"},{"Metabolite":"2-methyl-undecanoic acid","Annotations":"2-methyl-undecanoic acid [ C12 H24 O2, overall=81.83, db=81.83, Lipid ID=LMFA01020053, CAS ID=24323-25-9, KEGG ID=, METLIN ID=4335 ]","CAS Number":"24323-25-9","ChEBI ID":"","Compound Name":"2-methyl-undecanoic acid","Ionization mode":"-","Mass":"200.1772","Retention Time":"12.079999","Score":"81.83","KEGG ID":"","MS1 Composite Spectrum":"(199.1699, 12434.55)(200.1736, 2166.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01020053"},{"Metabolite":"2-O-a-L-Fucopyranosyl-galactose","Annotations":"2-O-a-L-Fucopyranosyl-galactose [ C12 H22 O10, overall=78.50, db=78.50, CAS ID=24656-24-4, METLIN ID=58476, HMP ID=HMDB06590 ]","CAS Number":"24656-24-4","ChEBI ID":"","Compound Name":"2-O-a-L-Fucopyranosyl-galactose","Ionization mode":"+","Mass":"326.1213","Retention Time":"1.154","Score":"78.5","KEGG ID":"","MS1 Composite Spectrum":"(349.1106, 26269.54)(350.1159, 4332.96)(344.1546, 4667.3)(345.1635, 1085.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O10","Frequency":"3","HMP ID":"HMDB06590","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +1.54","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=87.23, db=87.23, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +1.54","Ionization mode":"+","Mass":"145.1104","Retention Time":"1.54","Score":"87.23","KEGG ID":"","MS1 Composite Spectrum":"(146.1177, 40799.84)(147.1207, 3804.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +10.608666","Annotations":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=83.89, db=83.89, KEGG ID=C14915, METLIN ID=70417 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +10.608666","Ionization mode":"+","Mass":"338.2609","Retention Time":"10.608666","Score":"83.89","KEGG ID":"C14915","MS1 Composite Spectrum":"(339.2682, 17062.0)(340.2711, 5881.87)(341.2707, 1443.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3,5-dichlorosalicylic acid","Annotations":"3,5-dichlorosalicylic acid [ C7 H4 Cl2 O3, overall=52.10, db=52.10, CAS ID=320-72-9, METLIN ID=34508 ]","CAS Number":"320-72-9","ChEBI ID":"","Compound Name":"3,5-dichlorosalicylic acid","Ionization mode":"+","Mass":"240.9929","Retention Time":"0.83733326","Score":"52.1","KEGG ID":"","MS1 Composite Spectrum":"(223.9896, 57426.86)(224.9909, 18976.86)(225.9878, 18183.83)(242.0013, 9192.59)(243.0007, 3503.06)(243.9967, 3644.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H4 Cl2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-Dideoxy-L-galactose","Annotations":"3,6-Dideoxy-L-galactose [ C6 H12 O4, overall=68.70, db=68.70, KEGG ID=C03348, METLIN ID=65959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-Dideoxy-L-galactose","Ionization mode":"+","Mass":"165.1002","Retention Time":"0.9323333","Score":"68.7","KEGG ID":"C03348","MS1 Composite Spectrum":"(166.1075, 14766.09)(167.1152, 1780.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3,7,12-Trioxochola-1,4-dien-24-oic Acid","Annotations":"3,7,12-Trioxochola-1,4-dien-24-oic Acid [ C24 H30 O5, overall=64.30, db=64.30, Lipid ID=LMST04010365, METLIN ID=84672 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7,12-Trioxochola-1,4-dien-24-oic Acid","Ionization mode":"+","Mass":"398.2096","Retention Time":"12.734001","Score":"64.3","KEGG ID":"","MS1 Composite Spectrum":"(399.2149, 4679.18)(400.2194, 1701.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O5","Frequency":"3","HMP ID":"","LMP ID":"LMST04010365"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=81.49, db=81.49, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid","Ionization mode":"+","Mass":"390.277","Retention Time":"6.7293334","Score":"81.49","KEGG ID":"C11637","MS1 Composite Spectrum":"(373.2729, 4309.64)(391.2843, 30751.06)(392.2869, 8566.02)(408.3105, 6469.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.127","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=85.27, db=85.27, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.127","Ionization mode":"+","Mass":"412.2589","Retention Time":"14.127","Score":"85.27","KEGG ID":"C11637","MS1 Composite Spectrum":"(413.2662, 11968.46)(414.2694, 3384.06)(415.2746, 1514.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.414666","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=81.37, db=81.37, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.414666","Ionization mode":"+","Mass":"392.2923","Retention Time":"10.414666","Score":"81.37","KEGG ID":"","MS1 Composite Spectrum":"(415.2815, 6898.19)(416.2842, 1883.36)(807.5732, 2532.89)(410.3261, 4129.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.414333","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=99.07, db=99.07, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.414333","Ionization mode":"+","Mass":"406.2724","Retention Time":"8.414333","Score":"99.07","KEGG ID":"","MS1 Composite Spectrum":"(429.2613, 29717.71)(430.2649, 8326.51)(431.2683, 1878.06)(424.3063, 230832.84)(425.309, 64057.33)(426.3119, 11157.95)(427.3135, 1241.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 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H38 O5, overall=75.05, db=75.05, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -9.009","Ionization mode":"-","Mass":"406.2703","Retention Time":"9.009","Score":"75.05","KEGG ID":"","MS1 Composite Spectrum":"(405.2631, 21686.78)(406.2669, 6352.84)(451.2678, 2552.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Acetoxydeoxodihydrogedunin","Annotations":"3?-Acetoxydeoxodihydrogedunin [ C30 H40 O8, overall=70.41, db=70.41, CAS ID=, METLIN ID=43759 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Acetoxydeoxodihydrogedunin","Ionization mode":"-","Mass":"588.2929","Retention Time":"8.704667","Score":"70.41","KEGG ID":"","MS1 Composite Spectrum":"(587.2856, 4505.18)(588.2883, 1814.14)(589.2986, 1073.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid","Annotations":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=76.34, db=76.34, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid","Ionization mode":"+","Mass":"388.2613","Retention Time":"7.8733335","Score":"76.34","KEGG ID":"","MS1 Composite Spectrum":"(371.2577, 3991.39)(389.2686, 26120.8)(390.2739, 6464.66)(391.2816, 2725.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +7.488333","Annotations":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=77.63, db=77.63, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +7.488333","Ionization mode":"+","Mass":"388.2615","Retention Time":"7.488333","Score":"77.63","KEGG ID":"","MS1 Composite Spectrum":"(371.2578, 12056.03)(372.2614, 3589.11)(389.2691, 13020.05)(390.2721, 4088.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +8.414666","Annotations":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=98.43, db=98.43, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +8.414666","Ionization mode":"+","Mass":"388.2615","Retention Time":"8.414666","Score":"98.43","KEGG ID":"","MS1 Composite Spectrum":"(371.2585, 20714.23)(372.2616, 5145.45)(373.2625, 1306.47)(389.2687, 29302.18)(390.2721, 8521.33)(391.2747, 1692.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=82.74, db=82.74, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid","Ionization mode":"+","Mass":"390.277","Retention Time":"7.2393336","Score":"82.74","KEGG ID":"","MS1 Composite Spectrum":"(373.274, 19909.13)(374.2767, 5338.5)(391.2837, 6306.11)(392.2861, 2253.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.197333","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=98.29, db=98.29, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.197333","Ionization mode":"+","Mass":"372.2664","Retention Time":"7.197333","Score":"98.29","KEGG ID":"","MS1 Composite Spectrum":"(355.2631, 7358.51)(356.2672, 2224.37)(373.2737, 23656.27)(374.2773, 6349.5)(375.2789, 1470.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"332.1734@4.818333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"332.1734@4.818333","Ionization mode":"+","Mass":"332.1734","Retention Time":"4.818333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(333.1807, 3592.49)(334.183, 1848.04)(335.17, 1638.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"339.9448@0.83833337","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"339.9448@0.83833337","Ionization mode":"+","Mass":"339.9448","Retention Time":"0.83833337","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(340.9521, 11689.13)(341.9529, 4424.48)(342.9504, 5362.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"354.2409@10.615334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"354.2409@10.615334","Ionization mode":"+","Mass":"354.2409","Retention Time":"10.615334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(355.252, 4259.27)(356.2593, 1928.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid +6.3320003","Annotations":"3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid [ C29 H48 O7, overall=47.83, db=47.83, Lipid ID=LMST04080001, METLIN ID=84919 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid +6.3320003","Ionization mode":"+","Mass":"513.2913","Retention Time":"6.3320003","Score":"47.83","KEGG ID":"","MS1 Composite Spectrum":"(531.3256, 58242.26)(532.3286, 11640.83)(1044.6115, 2180.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H48 O7","Frequency":"3","HMP ID":"","LMP ID":"LMST04080001"},{"Metabolite":"3-Aminopropanesulphonic Acid","Annotations":"3-Aminopropanesulphonic Acid [ C3 H9 N O3 S, overall=43.35, db=43.35, CAS ID=3687-18-1, KEGG ID=C03349, METLIN ID=43475 ]","CAS Number":"3687-18-1","ChEBI ID":"","Compound Name":"3-Aminopropanesulphonic Acid","Ionization mode":"-","Mass":"116.0286","Retention Time":"1.3866667","Score":"43.35","KEGG ID":"C03349","MS1 Composite Spectrum":"(231.0539, 976.78)(277.0525, 2210.92)(115.0215, 2195.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H9 N O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Aza-A-homocholest-4a-en-4-one","Annotations":"3-Aza-A-homocholest-4a-en-4-one [ C27 H45 N O, overall=82.34, db=82.34, KEGG ID=C15251, METLIN ID=70728 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Aza-A-homocholest-4a-en-4-one","Ionization mode":"+","Mass":"399.3503","Retention Time":"8.565333","Score":"82.34","KEGG ID":"C15251","MS1 Composite Spectrum":"(400.3576, 10418.27)(401.3608, 3140.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Buten-1-amine +1.038","Annotations":"3-Buten-1-amine [ C4 H9 N, overall=87.81, db=87.81, KEGG ID=C12244, METLIN ID=69390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Buten-1-amine +1.038","Ionization mode":"+","Mass":"71.0735","Retention Time":"1.038","Score":"87.81","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0808, 85887.45)(73.0841, 3544.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deazaneplanocin A +1.294","Annotations":"3-Deazaneplanocin A [ C12 H14 N4 O3, overall=83.07, db=83.07, CAS ID=102052-95-9, METLIN ID=64841 ]","CAS Number":"102052-95-9","ChEBI ID":"","Compound Name":"3-Deazaneplanocin A +1.294","Ionization mode":"+","Mass":"279.1322","Retention Time":"1.294","Score":"83.07","KEGG ID":"","MS1 Composite Spectrum":"(262.1306, 861.47)(280.1395, 20667.41)(281.1432, 2985.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dimethylallyl-4-hydroxymandelic acid","Annotations":"3-Dimethylallyl-4-hydroxymandelic acid [ C13 H16 O4, overall=45.43, db=45.43, CAS ID=, KEGG ID=C12457, METLIN ID=64596 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Dimethylallyl-4-hydroxymandelic acid","Ionization mode":"+","Mass":"236.1057","Retention Time":"7.1056666","Score":"45.43","KEGG ID":"C12457","MS1 Composite Spectrum":"(259.0948, 9110.7)(254.1399, 7815.6)(255.1528, 1536.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one","Annotations":"3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one [ C19 H22 O2, overall=72.01, db=72.01, KEGG ID=C15308, METLIN ID=70781 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one","Ionization mode":"+","Mass":"304.146","Retention Time":"4.7026668","Score":"72.01","KEGG ID":"C15308","MS1 Composite Spectrum":"(305.1533, 21347.33)(306.1569, 3912.94)(307.1566, 1920.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-2-methyl-1H-quinolin-4-one","Annotations":"3-Hydroxy-2-methyl-1H-quinolin-4-one [ C10 H9 N O2, overall=82.35, db=82.35, KEGG ID=C11504, METLIN ID=69079 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxy-2-methyl-1H-quinolin-4-one","Ionization mode":"+","Mass":"175.0641","Retention Time":"6.454333","Score":"82.35","KEGG ID":"C11504","MS1 Composite Spectrum":"(198.0535, 3275.68)(176.0713, 32878.07)(177.0755, 3821.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=66.90, db=66.90, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid","Ionization mode":"+","Mass":"268.1296","Retention Time":"6.4236665","Score":"66.9","KEGG ID":"","MS1 Composite Spectrum":"(269.1369, 11453.61)(270.1424, 2218.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"3","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid +6.2046666","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=62.31, db=62.31, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +6.2046666","Ionization mode":"+","Mass":"246.1476","Retention Time":"6.2046666","Score":"62.31","KEGG ID":"","MS1 Composite Spectrum":"(229.1447, 2559.63)(230.1414, 1133.84)(269.1367, 7121.8)(270.1417, 1668.14)(247.1544, 2244.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"3","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid -6.1946664","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=79.82, db=79.82, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid -6.1946664","Ionization mode":"-","Mass":"246.1465","Retention Time":"6.1946664","Score":"79.82","KEGG ID":"","MS1 Composite Spectrum":"(245.1392, 4771.6)(246.1427, 882.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"3","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3''-Hydroxy-geranylhydroquinone","Annotations":"3''-Hydroxy-geranylhydroquinone [ C16 H22 O3, overall=70.87, db=70.87, CAS ID=, KEGG ID=C18132, METLIN ID=64007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3''-Hydroxy-geranylhydroquinone","Ionization mode":"+","Mass":"284.1379","Retention Time":"1.3353333","Score":"70.87","KEGG ID":"C18132","MS1 Composite Spectrum":"(285.1455, 18193.23)(286.147, 4264.59)(287.146, 1474.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Isopropylcatechol +12.210334","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=19.16, db=19.16, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ]","CAS Number":"2138-48-9","ChEBI ID":"","Compound Name":"3-Isopropylcatechol +12.210334","Ionization mode":"+","Mass":"152.0855","Retention Time":"12.210334","Score":"19.16","KEGG ID":"C01014","MS1 Composite Spectrum":"(153.0914, 2774.97)(170.1198, 9572.7)(171.1283, 2344.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol","Annotations":"3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol [ C20 H24 O2, overall=69.42, db=69.42, KEGG ID=C15063, METLIN ID=70557 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol","Ionization mode":"+","Mass":"318.1582","Retention Time":"4.218","Score":"69.42","KEGG ID":"C15063","MS1 Composite Spectrum":"(319.1655, 8493.49)(320.1711, 2462.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methoxyestra-1,3,5(10),16-tetraene","Annotations":"3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=85.07, db=85.07, KEGG ID=C15107, METLIN ID=70600 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Methoxyestra-1,3,5(10),16-tetraene","Ionization mode":"+","Mass":"290.1641","Retention Time":"9.224","Score":"85.07","KEGG ID":"C15107","MS1 Composite Spectrum":"(291.1714, 11280.83)(292.1754, 2229.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-adipic acid -4.693333","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=86.74, db=86.74, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -4.693333","Ionization mode":"-","Mass":"160.0733","Retention Time":"4.693333","Score":"86.74","KEGG ID":"","MS1 Composite Spectrum":"(159.066, 29279.65)(160.0695, 2583.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"3","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3-Octanone","Annotations":"3-Octanone [ C8 H16 O, overall=47.07, db=47.07, CAS ID=106-68-3, KEGG ID=C17145, METLIN ID=71588 ]","CAS Number":"106-68-3","ChEBI ID":"","Compound Name":"3-Octanone","Ionization mode":"+","Mass":"128.12","Retention Time":"10.264","Score":"47.07","KEGG ID":"C17145","MS1 Composite Spectrum":"(111.117, 1674.92)(129.1271, 3244.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-O-Methylrimiterol","Annotations":"3-O-Methylrimiterol [ C13 H19 N O3, overall=69.09, db=69.09, CAS ID=32459-45-3, METLIN ID=2336 ]","CAS Number":"32459-45-3","ChEBI ID":"","Compound Name":"3-O-Methylrimiterol","Ionization mode":"+","Mass":"259.1176","Retention Time":"1.644","Score":"69.09","KEGG ID":"","MS1 Composite Spectrum":"(260.1248, 50543.04)(261.1292, 6782.87)(262.1297, 7989.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Oxo-5?-chola-7,11-dien-24-oic Acid","Annotations":"3-Oxo-5?-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=98.91, db=98.91, METLIN ID=42912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxo-5?-chola-7,11-dien-24-oic Acid","Ionization mode":"+","Mass":"370.2507","Retention Time":"10.0043335","Score":"98.91","KEGG ID":"","MS1 Composite Spectrum":"(353.2443, 10652.92)(354.2472, 2909.05)(355.2448, 1755.41)(371.2587, 242788.31)(372.2618, 65005.7)(373.2649, 9904.55)(388.2827, 1098.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid +6.9079995","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=40.08, db=40.08, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +6.9079995","Ionization mode":"+","Mass":"172.1107","Retention Time":"6.9079995","Score":"40.08","KEGG ID":"","MS1 Composite Spectrum":"(155.1071, 2994.37)(367.2099, 3873.09)(173.1187, 2391.26)(190.145, 4425.2)(345.226, 1907.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-tridecanoic acid","Annotations":"3-oxo-tridecanoic acid [ C13 H24 O3, overall=82.61, db=82.61, Lipid ID=LMFA01060097, METLIN ID=74735 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-tridecanoic acid","Ionization mode":"+","Mass":"250.1535","Retention Time":"0.8493333","Score":"82.61","KEGG ID":"","MS1 Composite Spectrum":"(251.1608, 17889.54)(252.1648, 2298.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060097"},{"Metabolite":"3-Phenylpropionaldoxim","Annotations":"3-Phenylpropionaldoxim [ C9 H11 N O, overall=66.37, db=66.37, CAS ID=, KEGG ID=C17236, METLIN ID=64524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Phenylpropionaldoxim","Ionization mode":"+","Mass":"149.0841","Retention Time":"1.395","Score":"66.37","KEGG ID":"C17236","MS1 Composite Spectrum":"(321.1597, 1957.63)(150.0915, 16347.7)(151.0956, 3390.97)(167.1179, 2596.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-(1-Ethyl-2-phenylbutyl)phenol","Annotations":"4-(1-Ethyl-2-phenylbutyl)phenol [ C18 H22 O, overall=64.05, db=64.05, KEGG ID=C15082, METLIN ID=70575 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(1-Ethyl-2-phenylbutyl)phenol","Ionization mode":"+","Mass":"276.1515","Retention Time":"4.854666","Score":"64.05","KEGG ID":"C15082","MS1 Composite Spectrum":"(277.1587, 11598.07)(278.1606, 2792.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid","Annotations":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid [ C10 H9 N O4, overall=85.95, db=85.95, KEGG ID=C01252, METLIN ID=5916, HMP ID=HMDB00978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid","Ionization mode":"-","Mass":"207.053","Retention Time":"4.4806666","Score":"85.95","KEGG ID":"C01252","MS1 Composite Spectrum":"(206.0457, 16035.09)(207.0497, 1715.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"3","HMP ID":"HMDB00978","LMP ID":""},{"Metabolite":"4,4'-dihydroxy-3,5-dimethoxydihydrostilbene","Annotations":"4,4'-dihydroxy-3,5-dimethoxydihydrostilbene [ C16 H18 O4, overall=57.33, db=57.33, Lipid ID=LMPK13090036, KEGG ID=C10256, METLIN ID=53263 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4'-dihydroxy-3,5-dimethoxydihydrostilbene","Ionization mode":"+","Mass":"274.1176","Retention Time":"1.3063334","Score":"57.33","KEGG ID":"C10256","MS1 Composite Spectrum":"(257.115, 3000.24)(297.1107, 1670.94)(275.1225, 2614.17)(292.1512, 18560.93)(293.1535, 3347.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPK13090036"},{"Metabolite":"4,4'-Methylenebis(2,6-di-tert-butylphenol)","Annotations":"4,4'-Methylenebis(2,6-di-tert-butylphenol) [ C29 H44 O2, overall=90.38, db=90.38, CAS ID=118-82-1, KEGG ID=C14287, METLIN ID=69941 ]","CAS Number":"118-82-1","ChEBI ID":"","Compound Name":"4,4'-Methylenebis(2,6-di-tert-butylphenol)","Ionization mode":"+","Mass":"446.3146","Retention Time":"10.007667","Score":"90.38","KEGG ID":"C14287","MS1 Composite Spectrum":"(447.3219, 91369.88)(448.3249, 26885.53)(449.3251, 5457.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4,5-didemethylsimmondsin","Annotations":"4,5-didemethylsimmondsin [ C15 H23 N O8, overall=77.45, db=77.45, CAS ID=135074-86-1, METLIN ID=84952 ]","CAS Number":"135074-86-1","ChEBI ID":"","Compound Name":"4,5-didemethylsimmondsin","Ionization mode":"+","Mass":"362.1686","Retention Time":"1.0156666","Score":"77.45","KEGG ID":"","MS1 Composite Spectrum":"(363.1759, 15133.77)(364.179, 3511.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4,7-dioxo-octanoic acid","Annotations":"4,7-dioxo-octanoic acid [ C8 H12 O4, overall=47.62, db=47.62, Lipid ID=LMFA01060156, METLIN ID=74790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7-dioxo-octanoic acid","Ionization mode":"+","Mass":"172.074","Retention Time":"1.6273333","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(190.1074, 4573.13)(362.1804, 2030.61)(345.1626, 2000.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060156"},{"Metabolite":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.5683334","Annotations":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=69.30, db=69.30, CAS ID=219583-10-5, METLIN ID=3057 ]","CAS Number":"219583-10-5","ChEBI ID":"","Compound Name":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.5683334","Ionization mode":"+","Mass":"480.1823","Retention Time":"3.5683334","Score":"69.3","KEGG ID":"","MS1 Composite Spectrum":"(481.1896, 6588.28)(482.1939, 1914.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N3 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"405.691@0.8936667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"405.691@0.8936667","Ionization mode":"-","Mass":"405.691","Retention Time":"0.8936667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(856.3782, 6080.27)(857.3766, 2779.22)(858.3741, 5232.93)(404.6854, 7822.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"411.7271@0.8863333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"411.7271@0.8863333","Ionization mode":"-","Mass":"411.7271","Retention Time":"0.8863333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(882.4647, 2333.23)(868.4618, 817.64)(410.7228, 2875.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"417.672@0.89266664","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"417.672@0.89266664","Ionization mode":"-","Mass":"417.672","Retention Time":"0.89266664","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(894.3484, 2185.66)(895.3551, 1963.8)(896.3428, 3394.81)(897.339, 2900.61)(898.3401, 3689.98)(880.3489, 2514.11)(881.35, 1730.03)(882.3603, 2677.88)(416.664, 3976.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"428.7606@5.839","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"428.7606@5.839","Ionization mode":"+","Mass":"428.7606","Retention Time":"5.839","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(429.7679, 108113.02)(430.771, 13758.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"437.5056@6.7260003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"437.5056@6.7260003","Ionization mode":"+","Mass":"437.5056","Retention Time":"6.7260003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(455.5399, 11266.1)(893.043, 4356.02)(894.0406, 1353.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"441.6852@0.8936667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"441.6852@0.8936667","Ionization mode":"-","Mass":"441.6852","Retention Time":"0.8936667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(882.358, 3298.43)(883.3582, 2613.07)(884.3547, 3109.35)(885.36, 1939.7)(886.3599, 2421.34)(440.6785, 20676.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"442.757@5.602333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"442.757@5.602333","Ionization mode":"+","Mass":"442.757","Retention Time":"5.602333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(443.7649, 10683.96)(444.7683, 1623.33)(886.5211, 4212.41)(887.5222, 1877.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"442.768@5.884333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"442.768@5.884333","Ionization mode":"+","Mass":"442.768","Retention Time":"5.884333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(443.775, 9628.4)(444.7794, 2351.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"450.3177@12.812333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"450.3177@12.812333","Ionization mode":"-","Mass":"450.3177","Retention Time":"12.812333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(449.3103, 2209.13)(450.3128, 1360.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"451.7727@5.5983334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"451.7727@5.5983334","Ionization mode":"+","Mass":"451.7727","Retention Time":"5.5983334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(452.7799, 30762.71)(453.7856, 3931.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"467.6482@0.89100003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"467.6482@0.89100003","Ionization mode":"-","Mass":"467.6482","Retention Time":"0.89100003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(980.2965, 3313.65)(981.2989, 2310.79)(982.2914, 3740.84)(983.2962, 1772.53)(984.2814, 4893.01)(466.6378, 2052.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"469.7252@0.887","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"469.7252@0.887","Ionization mode":"-","Mass":"469.7252","Retention Time":"0.887","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(468.7203, 3142.24)(450.7073, 7880.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"472.7865@5.999334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"472.7865@5.999334","Ionization mode":"+","Mass":"472.7865","Retention Time":"5.999334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(473.794, 46425.46)(474.7968, 6621.81)(946.579, 15770.33)(947.5815, 7508.27)(948.5849, 2519.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"486.7938@6.0593333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"486.7938@6.0593333","Ionization mode":"+","Mass":"486.7938","Retention Time":"6.0593333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(487.8011, 6875.0)(488.807, 1583.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"488.8094@6.329333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"488.8094@6.329333","Ionization mode":"+","Mass":"488.8094","Retention Time":"6.329333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(489.8167, 29558.15)(490.82, 3016.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-nitrotoluene +1.3953333","Annotations":"4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=19.38, db=19.38, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ]","CAS Number":"119-32-4","ChEBI ID":"","Compound Name":"4-Amino-2-nitrotoluene +1.3953333","Ionization mode":"+","Mass":"152.0559","Retention Time":"1.3953333","Score":"19.38","KEGG ID":"C18320","MS1 Composite Spectrum":"(153.0633, 2087.61)(170.0897, 22211.75)(322.1448, 1996.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-7-chloroquinoline","Annotations":"4-Amino-7-chloroquinoline [ C9 H7 Cl N2, overall=53.69, db=53.69, CAS ID=1198-40-9, METLIN ID=1728 ]","CAS Number":"1198-40-9","ChEBI ID":"","Compound Name":"4-Amino-7-chloroquinoline","Ionization mode":"-","Mass":"224.0352","Retention Time":"8.977666","Score":"53.69","KEGG ID":"","MS1 Composite Spectrum":"(223.028, 2639.62)(224.029, 659.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 Cl N2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Aminomethylindole +1.6236668","Annotations":"4-Aminomethylindole [ C9 H9 N2, overall=45.46, db=45.46, CAS ID=3468-18-6, METLIN ID=44973 ]","CAS Number":"3468-18-6","ChEBI ID":"","Compound Name":"4-Aminomethylindole +1.6236668","Ionization mode":"+","Mass":"167.0603","Retention Time":"1.6236668","Score":"45.46","KEGG ID":"","MS1 Composite Spectrum":"(150.0592, 3399.09)(168.0664, 6261.63)(185.0934, 5093.8)(352.1575, 1884.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate","Annotations":"4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate [ C8 H8 O7, overall=63.76, db=63.76, KEGG ID=C18345, METLIN ID=72165 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate","Ionization mode":"+","Mass":"216.0249","Retention Time":"0.92733335","Score":"63.76","KEGG ID":"C18345","MS1 Composite Spectrum":"(239.0141, 8933.54)(217.0326, 10557.75)(218.0425, 1630.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +1.671","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=37.53, db=37.53, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +1.671","Ionization mode":"+","Mass":"208.1217","Retention Time":"1.671","Score":"37.53","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1293, 7644.15)(210.1316, 1731.21)(211.1181, 2354.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +4.145","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=45.35, db=45.35, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +4.145","Ionization mode":"+","Mass":"208.122","Retention Time":"4.145","Score":"45.35","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1294, 15155.85)(210.1241, 5020.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4E-Tridecenyl acetate","Annotations":"4E-Tridecenyl acetate [ C15 H28 O2, overall=58.37, db=58.37, Lipid ID=LMFA05000313, METLIN ID=46264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4E-Tridecenyl acetate","Ionization mode":"+","Mass":"240.2094","Retention Time":"11.014667","Score":"58.37","KEGG ID":"","MS1 Composite Spectrum":"(241.2146, 3413.39)(258.2434, 21040.52)(259.2469, 8181.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA05000313"},{"Metabolite":"4-Heptyloxyphenol -9.597","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=85.12, db=85.12, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol -9.597","Ionization mode":"-","Mass":"208.146","Retention Time":"9.597","Score":"85.12","KEGG ID":"C14236","MS1 Composite Spectrum":"(207.139, 7206.82)(208.1427, 1221.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-hydroxy caproaldehyde","Annotations":"4-hydroxy caproaldehyde [ C6 H12 O2, overall=46.00, db=46.00, Lipid ID=LMFA06000013, METLIN ID=36535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-hydroxy caproaldehyde","Ionization mode":"+","Mass":"58.0422","Retention Time":"4.992","Score":"46","KEGG ID":"","MS1 Composite Spectrum":"(59.0497, 2612.52)(117.0915, 2811.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA06000013"},{"Metabolite":"4-hydroxy caproaldehyde +8.423","Annotations":"4-hydroxy caproaldehyde [ C6 H12 O2, overall=44.47, db=44.47, Lipid ID=LMFA06000013, METLIN ID=36535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-hydroxy caproaldehyde +8.423","Ionization mode":"+","Mass":"58.0419","Retention Time":"8.423","Score":"44.47","KEGG ID":"","MS1 Composite Spectrum":"(59.0491, 2235.77)(117.0917, 3908.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA06000013"},{"Metabolite":"4-hydroxy-2-oxo-Heptanedioic acid -3.1073334","Annotations":"4-hydroxy-2-oxo-Heptanedioic acid [ C7 H10 O6, overall=59.55, db=59.55, Lipid ID=LMFA01170052, METLIN ID=74924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-hydroxy-2-oxo-Heptanedioic acid -3.1073334","Ionization mode":"-","Mass":"190.0475","Retention Time":"3.1073334","Score":"59.55","KEGG ID":"","MS1 Composite Spectrum":"(189.0402, 6943.14)(190.0404, 1164.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O6","Frequency":"3","HMP ID":"","LMP ID":"LMFA01170052"},{"Metabolite":"4-Hydroxy-2-quinolone +4.4979997","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=85.98, db=85.98, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone +4.4979997","Ionization mode":"+","Mass":"161.0481","Retention Time":"4.4979997","Score":"85.98","KEGG ID":"C16716","MS1 Composite Spectrum":"(162.0554, 33279.74)(163.0585, 2909.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxycinnamic acid +1.4","Annotations":"4-Hydroxycinnamic acid [ C9 H8 O3, overall=57.27, db=57.27, CAS ID=7400-08-0, KEGG ID=C00811, METLIN ID=6450, HMP ID=HMDB02035 ]","CAS Number":"7400-08-0","ChEBI ID":"","Compound Name":"4-Hydroxycinnamic acid +1.4","Ionization mode":"+","Mass":"164.0485","Retention Time":"1.4","Score":"57.27","KEGG ID":"C00811","MS1 Composite Spectrum":"(351.0873, 3552.6)(182.0822, 33505.47)(183.0831, 7572.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O3","Frequency":"3","HMP ID":"HMDB02035","LMP ID":""},{"Metabolite":"4-Hydroxycinnamic acid +9.474999","Annotations":"4-Hydroxycinnamic acid [ C9 H8 O3, overall=82.82, db=82.82, CAS ID=7400-08-0, KEGG ID=C00811, METLIN ID=6450, HMP ID=HMDB02035 ]","CAS Number":"7400-08-0","ChEBI ID":"","Compound Name":"4-Hydroxycinnamic acid +9.474999","Ionization mode":"+","Mass":"164.0478","Retention Time":"9.474999","Score":"82.82","KEGG ID":"C00811","MS1 Composite Spectrum":"(165.055, 11980.16)(166.0586, 1606.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O3","Frequency":"3","HMP ID":"HMDB02035","LMP ID":""},{"Metabolite":"4'-Hydroxyminoxidil","Annotations":"4'-Hydroxyminoxidil [ C9 H15 N5 O2, overall=63.78, db=63.78, CAS ID=56828-37-6, METLIN ID=1317 ]","CAS Number":"56828-37-6","ChEBI ID":"","Compound Name":"4'-Hydroxyminoxidil","Ionization mode":"+","Mass":"225.1218","Retention Time":"0.9343333","Score":"63.78","KEGG ID":"","MS1 Composite Spectrum":"(248.1115, 10251.04)(249.1118, 2166.81)(250.1179, 2522.07)(226.1283, 5929.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N5 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyphenyllactic acid +1.032","Annotations":"4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=72.76, db=72.76, CAS ID=6482-98-0, METLIN ID=34515 ]","CAS Number":"6482-98-0","ChEBI ID":"","Compound Name":"4-Hydroxyphenyllactic acid +1.032","Ionization mode":"+","Mass":"199.0849","Retention Time":"1.032","Score":"72.76","KEGG ID":"","MS1 Composite Spectrum":"(200.0922, 11135.83)(201.0937, 1863.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Isopropylbenzoic acid","Annotations":"4-Isopropylbenzoic acid [ C10 H12 O2, overall=74.15, db=74.15, CAS ID=536-66-3, KEGG ID=C06578, METLIN ID=44724 ]","CAS Number":"536-66-3","ChEBI ID":"","Compound Name":"4-Isopropylbenzoic acid","Ionization mode":"+","Mass":"164.0843","Retention Time":"5.3833337","Score":"74.15","KEGG ID":"C06578","MS1 Composite Spectrum":"(165.0915, 11748.11)(166.0919, 1787.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methoxytyramine","Annotations":"4-Methoxytyramine [ C9 H13 N O2, overall=85.93, db=85.93, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ]","CAS Number":"3213-30-7","ChEBI ID":"","Compound Name":"4-Methoxytyramine","Ionization mode":"+","Mass":"167.0951","Retention Time":"2.8853333","Score":"85.93","KEGG ID":"","MS1 Composite Spectrum":"(168.1024, 44125.79)(169.1058, 4928.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"3","HMP ID":"HMDB12162","LMP ID":""},{"Metabolite":"4-Methylaminobutyrate","Annotations":"4-Methylaminobutyrate [ C5 H11 N O2, overall=86.55, db=86.55, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ]","CAS Number":"1119-48-8","ChEBI ID":"","Compound Name":"4-Methylaminobutyrate","Ionization mode":"+","Mass":"117.0788","Retention Time":"0.97166663","Score":"86.55","KEGG ID":"C15987","MS1 Composite Spectrum":"(118.086, 40278.81)(119.09, 1931.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside)","Annotations":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=51.23, db=51.23, Lipid ID=LMPK12050012, METLIN ID=47535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside)","Ionization mode":"+","Mass":"644.2303","Retention Time":"6.912333","Score":"51.23","KEGG ID":"","MS1 Composite Spectrum":"(667.2231, 2422.64)(645.2375, 21640.67)(646.2403, 9222.44)(647.2463, 5815.13)(1289.4698, 1910.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H36 O11","Frequency":"3","HMP ID":"","LMP ID":"LMPK12050012"},{"Metabolite":"4-Oxovalproic acid +1.243","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=84.95, db=84.95, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid +1.243","Ionization mode":"+","Mass":"175.1213","Retention Time":"1.243","Score":"84.95","KEGG ID":"C16655","MS1 Composite Spectrum":"(176.1286, 18674.22)(177.1319, 2099.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxovalproic acid +4.372667","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=46.74, db=46.74, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid +4.372667","Ionization mode":"+","Mass":"158.0952","Retention Time":"4.372667","Score":"46.74","KEGG ID":"C16655","MS1 Composite Spectrum":"(141.0914, 4147.49)(181.0859, 1766.88)(159.103, 3005.08)(176.128, 1737.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Pentenoic acid, 3-oxo-","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=79.96, db=79.96, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo-","Ionization mode":"-","Mass":"114.0319","Retention Time":"1.3866667","Score":"79.96","KEGG ID":"","MS1 Composite Spectrum":"(227.0588, 1362.86)(287.0767, 7319.88)(288.0799, 1238.85)(113.0248, 4175.15)(173.0471, 1344.0)(159.0297, 6974.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Prenylresveratrol","Annotations":"4-Prenylresveratrol [ C19 H20 O3, overall=18.29, db=18.29, Lipid ID=LMPK13090014, KEGG ID=C10285, METLIN ID=53242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Prenylresveratrol","Ionization mode":"+","Mass":"296.1445","Retention Time":"1.3963333","Score":"18.29","KEGG ID":"C10285","MS1 Composite Spectrum":"(297.1521, 4200.4)(314.1764, 2492.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O3","Frequency":"3","HMP ID":"","LMP ID":"LMPK13090014"},{"Metabolite":"4-Sulfobenzoate","Annotations":"4-Sulfobenzoate [ C7 H6 O5 S, overall=47.04, db=47.04, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ]","CAS Number":"636-78-2","ChEBI ID":"","Compound Name":"4-Sulfobenzoate","Ionization mode":"-","Mass":"201.9934","Retention Time":"3.4183333","Score":"47.04","KEGG ID":"C02236","MS1 Composite Spectrum":"(200.9864, 3112.83)(261.0071, 4756.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -7.382666","Annotations":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=81.54, db=81.54, Lipid ID=LMPK12020271, METLIN ID=47487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -7.382666","Ionization mode":"-","Mass":"286.1204","Retention Time":"7.382666","Score":"81.54","KEGG ID":"","MS1 Composite Spectrum":"(285.1131, 4924.69)(286.1164, 1126.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPK12020271"},{"Metabolite":"5,6,7,8-Tetrahydro-2-naphthol","Annotations":"5,6,7,8-Tetrahydro-2-naphthol [ C10 H12 O, overall=47.59, db=47.59, CAS ID=1125-78-6, KEGG ID=C14309, METLIN ID=69958 ]","CAS Number":"1125-78-6","ChEBI ID":"","Compound Name":"5,6,7,8-Tetrahydro-2-naphthol","Ionization mode":"+","Mass":"170.0675","Retention Time":"1.3943334","Score":"47.59","KEGG ID":"C14309","MS1 Composite Spectrum":"(171.0781, 4632.73)(358.1671, 4393.02)(341.1447, 3559.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"501.9251@0.8293333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"501.9251@0.8293333","Ionization mode":"-","Mass":"501.9251","Retention Time":"0.8293333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(500.9179, 5969.96)(501.9201, 3672.95)(502.9171, 4052.4)(503.9189, 1622.75)(504.9155, 1333.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"512.6302@0.894","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"512.6302@0.894","Ionization mode":"-","Mass":"512.6302","Retention Time":"0.894","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1024.251, 2647.09)(1025.2356, 2001.08)(1026.2501, 2802.05)(1027.2657, 1389.49)(511.6181, 2552.22)(512.6154, 2097.66)(513.6168, 1647.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"521.699@0.88233334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"521.699@0.88233334","Ionization mode":"-","Mass":"521.699","Retention Time":"0.88233334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(520.6918, 19294.74)(521.6889, 1305.4)(522.6889, 19945.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"525.828@6.146666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"525.828@6.146666","Ionization mode":"+","Mass":"525.828","Retention Time":"6.146666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(526.8352, 83845.77)(527.8386, 7700.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"533.2194@10.589667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"533.2194@10.589667","Ionization mode":"-","Mass":"533.2194","Retention Time":"10.589667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(532.2121, 7024.89)(533.2135, 4414.53)(534.2157, 1884.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"543.6108@0.90133333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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2189.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"569.6288@0.885","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"569.6288@0.885","Ionization mode":"-","Mass":"569.6288","Retention Time":"0.885","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(568.6216, 10544.63)(569.6212, 884.91)(570.6185, 13654.23)(628.6477, 1337.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"574.8363@5.9570003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"574.8363@5.9570003","Ionization mode":"+","Mass":"574.8363","Retention Time":"5.9570003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(575.8435, 6657.4)(576.8467, 2332.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"579.6577@0.88299996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"579.6577@0.88299996","Ionization mode":"-","Mass":"579.6577","Retention Time":"0.88299996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(578.6504, 19467.64)(579.6489, 2006.98)(580.6472, 21370.17)(581.6448, 1876.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"581.6751@0.89400005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"581.6751@0.89400005","Ionization mode":"+","Mass":"581.6751","Retention Time":"0.89400005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(564.6752, 5524.97)(582.6794, 6172.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"585.643@0.8830001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"585.643@0.8830001","Ionization mode":"-","Mass":"585.643","Retention Time":"0.8830001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(584.6385, 5207.63)(644.6595, 3153.0)(566.6218, 4037.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"591.6827@0.88233334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"591.6827@0.88233334","Ionization mode":"-","Mass":"591.6827","Retention Time":"0.88233334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(590.6764, 15889.64)(591.6843, 1252.93)(592.673, 9266.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"592.3247@9.242667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"592.3247@9.242667","Ionization mode":"-","Mass":"592.3247","Retention Time":"9.242667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1183.6444, 3157.26)(1184.6464, 2438.25)(1185.6569, 2046.93)(591.3171, 8163.05)(592.3208, 2727.76)(593.3328, 7233.34)(594.3365, 2460.1)(595.3473, 4524.16)(596.3516, 1680.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"593.6797@0.88299996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"593.6797@0.88299996","Ionization mode":"-","Mass":"593.6797","Retention Time":"0.88299996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(592.6724, 9479.59)(593.6751, 2597.99)(594.6679, 4933.5)(595.6769, 1793.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=51.36, db=51.36, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate","Ionization mode":"+","Mass":"370.1837","Retention Time":"3.5463333","Score":"51.36","KEGG ID":"","MS1 Composite Spectrum":"(393.1731, 16592.19)(394.1777, 2236.11)(371.1923, 1740.19)(388.217, 6104.82)(389.2201, 2216.16)(390.2058, 2422.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5a-Dihydrotestosterone sulfate -6.7413335","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=94.18, db=94.18, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -6.7413335","Ionization mode":"-","Mass":"370.1803","Retention Time":"6.7413335","Score":"94.18","KEGG ID":"","MS1 Composite Spectrum":"(369.1728, 77360.48)(370.1758, 16105.67)(371.1744, 5429.24)(429.1948, 921.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5-aminosalicyluric acid +1.6206666","Annotations":"5-aminosalicyluric acid [ C9 H10 N2 O4, overall=46.93, db=46.93, CAS ID=207747-14-6, METLIN ID=1147 ]","CAS Number":"207747-14-6","ChEBI ID":"","Compound Name":"5-aminosalicyluric acid +1.6206666","Ionization mode":"+","Mass":"210.0638","Retention Time":"1.6206666","Score":"46.93","KEGG ID":"","MS1 Composite Spectrum":"(228.0975, 5448.8)(421.1356, 1901.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5beta-Chola-3,8(14),11-trien-24-oic Acid","Annotations":"5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=99.25, db=99.25, Lipid ID=LMST04010327, METLIN ID=84636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5beta-Chola-3,8(14),11-trien-24-oic Acid","Ionization mode":"+","Mass":"354.2562","Retention Time":"7.7829995","Score":"99.25","KEGG ID":"","MS1 Composite Spectrum":"(355.2635, 116719.58)(356.2668, 30018.73)(357.2697, 5470.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O2","Frequency":"3","HMP ID":"","LMP ID":"LMST04010327"},{"Metabolite":"5b-Pregnanediol","Annotations":"5b-Pregnanediol [ C21 H36, overall=77.16, db=77.16, CAS ID=26856-62-2, KEGG ID=C01523, METLIN ID=58336, HMP ID=HMDB05943 ]","CAS Number":"26856-62-2","ChEBI ID":"","Compound 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2669.44)(636.5208, 14644.39)(637.5187, 1966.66)(638.5181, 8985.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"643.5183@0.89166665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"643.5183@0.89166665","Ionization mode":"-","Mass":"643.5183","Retention Time":"0.89166665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1332.0363, 1404.45)(642.5111, 4363.53)(643.5085, 3529.54)(644.508, 4114.22)(645.5175, 2060.42)(646.5319, 4189.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"647.5497@0.89066666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"647.5497@0.89066666","Ionization mode":"-","Mass":"647.5497","Retention Time":"0.89066666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(646.541, 4106.25)(647.5278, 3008.6)(648.5258, 5195.62)(628.5344, 8383.58)(629.5328, 6144.45)(630.5321, 6417.71)(631.5358, 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39881.0)(682.0929, 2212.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"688.4987@0.89066666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"688.4987@0.89066666","Ionization mode":"-","Mass":"688.4987","Retention Time":"0.89066666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1436.0002, 1087.79)(687.4914, 6135.52)(688.4953, 5007.63)(689.4895, 2683.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"692.7442@6.539","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"692.7442@6.539","Ionization mode":"+","Mass":"692.7442","Retention Time":"6.539","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(693.7515, 9211.3)(694.7537, 2921.19)(695.7637, 5782.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"694.7576@6.4933333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"694.7576@6.4933333","Ionization mode":"+","Mass":"694.7576","Retention Time":"6.4933333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(695.7649, 45609.95)(696.7654, 2609.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6-Acetyl-D-glucose","Annotations":"6-Acetyl-D-glucose [ C8 H14 O7, overall=58.26, db=58.26, KEGG ID=C02655, METLIN ID=65808 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Acetyl-D-glucose","Ionization mode":"+","Mass":"239.0995","Retention Time":"3.5113332","Score":"58.26","KEGG ID":"C02655","MS1 Composite Spectrum":"(240.1068, 6273.52)(241.1153, 1258.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate","Annotations":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=74.24, db=74.24, KEGG ID=C15256, METLIN ID=70733 ]","CAS 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db=74.92, METLIN ID=36564 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-nonenal","Ionization mode":"+","Mass":"157.147","Retention Time":"9.125667","Score":"74.92","KEGG ID":"","MS1 Composite Spectrum":"(158.1543, 19326.51)(159.1573, 3400.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"7,8-Dihydro-14-hydroxynormorphine","Annotations":"7,8-Dihydro-14-hydroxynormorphine [ C16 H19 N O4, overall=76.77, db=76.77, CAS ID=58477-92-2, METLIN ID=1401 ]","CAS Number":"58477-92-2","ChEBI ID":"","Compound Name":"7,8-Dihydro-14-hydroxynormorphine","Ionization mode":"+","Mass":"306.158","Retention Time":"3.9883335","Score":"76.77","KEGG ID":"","MS1 Composite Spectrum":"(307.1657, 15032.89)(308.1666, 3613.31)(309.1724, 1809.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"7?-Hydroxy-3-oxochola-1,4-dien-24-oic 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ID":"","Compound Name":"724.1085@6.556667","Ionization mode":"+","Mass":"724.1085","Retention Time":"6.556667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(725.1158, 36686.17)(726.1158, 2482.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"738.7834@6.589667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"738.7834@6.589667","Ionization mode":"+","Mass":"738.7834","Retention Time":"6.589667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(739.7907, 30729.25)(740.7948, 2156.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"749.6842@0.90166664","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"749.6842@0.90166664","Ionization mode":"-","Mass":"749.6842","Retention Time":"0.90166664","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(748.6753, 2746.34)(749.6719, 1791.99)(750.6615, 3102.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"765.4414@0.89166665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"765.4414@0.89166665","Ionization mode":"-","Mass":"765.4414","Retention Time":"0.89166665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(764.4341, 2934.23)(765.4388, 1932.05)(766.4223, 3883.17)(767.4288, 1769.73)(768.4157, 4343.04)(769.4293, 1663.97)(770.4152, 3863.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"765.4592@0.89133334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"765.4592@0.89133334","Ionization mode":"-","Mass":"765.4592","Retention Time":"0.89133334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(764.4519, 5584.68)(765.4451, 4874.22)(766.4424, 5273.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"781.4318@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"781.4318@0.891","Ionization mode":"-","Mass":"781.4318","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(780.4245, 4200.61)(781.4222, 3671.9)(782.4178, 4572.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"7-Deoxyloganate","Annotations":"7-Deoxyloganate [ C16 H24 O9, overall=59.25, db=59.25, CAS ID=, KEGG ID=C11636, METLIN ID=64040 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Deoxyloganate","Ionization mode":"+","Mass":"377.1685","Retention Time":"1.1393334","Score":"59.25","KEGG ID":"C11636","MS1 Composite Spectrum":"(378.1762, 5513.46)(379.1772, 1826.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"7-Octenoic acid, 5-oxo-","Annotations":"7-Octenoic acid, 5-oxo- [ C8 H12 O3, overall=81.30, db=81.30, Lipid ID=LMFA01060165, METLIN ID=74797 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Octenoic acid, 5-oxo-","Ionization mode":"+","Mass":"156.0793","Retention Time":"1.3943334","Score":"81.3","KEGG ID":"","MS1 Composite Spectrum":"(335.1457, 4555.66)(336.1585, 2042.59)(174.1131, 50752.48)(175.1154, 6307.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060165"},{"Metabolite":"8?-3?-hydroxy-estra-1,3,5(10)-trien-17-one","Annotations":"8?-3?-hydroxy-estra-1,3,5(10)-trien-17-one [ C18 H22 O2, overall=51.82, db=51.82, CAS ID=37242-41-4, METLIN ID=41823 ]","CAS Number":"37242-41-4","ChEBI ID":"","Compound Name":"8?-3?-hydroxy-estra-1,3,5(10)-trien-17-one","Ionization mode":"+","Mass":"270.1589","Retention Time":"4.323666","Score":"51.82","KEGG ID":"","MS1 Composite Spectrum":"(293.1502, 9046.35)(294.1551, 1695.53)(271.1657, 33524.65)(272.1685, 5348.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"8?-Hydroxycarapin, 3,8-Hemiacetal","Annotations":"8?-Hydroxycarapin, 3,8-Hemiacetal [ C27 H32 O8, overall=60.57, db=60.57, CAS ID=, METLIN ID=43974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8?-Hydroxycarapin, 3,8-Hemiacetal","Ionization mode":"+","Mass":"484.2131","Retention Time":"3.3466666","Score":"60.57","KEGG ID":"","MS1 Composite Spectrum":"(485.2204, 10478.88)(486.2232, 2706.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"81.9905@0.8406666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"81.9905@0.8406666","Ionization mode":"+","Mass":"81.9905","Retention Time":"0.8406666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(82.9978, 20472.8)(83.9993, 3138.69)(100.025, 1465.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"835.3939@0.88966674","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"835.3939@0.88966674","Ionization mode":"-","Mass":"835.3939","Retention Time":"0.88966674","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(834.3867, 5444.46)(835.387, 3322.42)(836.3968, 4446.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"841.3858@0.8923333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"841.3858@0.8923333","Ionization mode":"-","Mass":"841.3858","Retention Time":"0.8923333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(840.3785, 4738.86)(841.3772, 3570.79)(842.3719, 3904.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"845.6395@13.7196665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"845.6395@13.7196665","Ionization mode":"-","Mass":"845.6395","Retention Time":"13.7196665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(844.6322, 1651.07)(845.6181, 1833.64)(846.6214, 868.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"892.3549@0.88899994","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"892.3549@0.88899994","Ionization mode":"-","Mass":"892.3549","Retention Time":"0.88899994","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(891.3476, 4450.12)(892.3464, 4246.88)(893.3486, 2774.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite)","Annotations":"8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) [ C13 H19 N O4, overall=44.87, db=44.87, CAS ID=105920-65-8, METLIN ID=1452 ]","CAS Number":"105920-65-8","ChEBI ID":"","Compound Name":"8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite)","Ionization mode":"+","Mass":"135.078","Retention Time":"1.395","Score":"44.87","KEGG ID":"","MS1 Composite Spectrum":"(136.0859, 2568.2)(271.1644, 7427.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"8E,10E-Pentadecadienyl acetate","Annotations":"8E,10E-Pentadecadienyl acetate [ C17 H30 O2, overall=79.57, db=79.57, Lipid ID=LMFA05000382, METLIN ID=46333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8E,10E-Pentadecadienyl acetate","Ionization mode":"+","Mass":"288.2054","Retention Time":"1.094","Score":"79.57","KEGG ID":"","MS1 Composite Spectrum":"(289.2127, 61334.36)(290.2152, 10618.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA05000382"},{"Metabolite":"8-methylcaffeine","Annotations":"8-methylcaffeine [ C9 H12 N4 O2, overall=46.22, db=46.22, CAS ID=832-66-6, METLIN ID=84980 ]","CAS Number":"832-66-6","ChEBI ID":"","Compound Name":"8-methylcaffeine","Ionization mode":"+","Mass":"208.0954","Retention Time":"1.6526666","Score":"46.22","KEGG ID":"","MS1 Composite Spectrum":"(231.0847, 4721.49)(209.102, 1510.38)(417.1939, 1936.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"8Z-heptadecenoic acid +1.0853332","Annotations":"8Z-heptadecenoic acid [ C17 H32 O2, overall=94.87, db=94.87, METLIN ID=34952 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8Z-heptadecenoic acid +1.0853332","Ionization mode":"+","Mass":"290.2212","Retention Time":"1.0853332","Score":"94.87","KEGG ID":"","MS1 Composite Spectrum":"(291.2285, 136258.48)(292.2313, 24381.32)(293.2332, 3052.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9,10-epoxy-13-hydroxy-11-octadecenoic acid","Annotations":"9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=56.83, db=56.83, KEGG ID=C14834, METLIN ID=35864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-epoxy-13-hydroxy-11-octadecenoic acid","Ionization mode":"+","Mass":"312.2304","Retention Time":"10.511666","Score":"56.83","KEGG ID":"C14834","MS1 Composite Spectrum":"(295.2264, 5062.2)(296.2303, 2316.7)(335.2201, 9438.41)(336.2241, 4019.64)(313.2377, 6155.58)(314.2395, 2107.65)(330.2633, 4149.3)(331.2632, 1293.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9,14-dihydroxy-octadecanoic acid","Annotations":"9,14-dihydroxy-octadecanoic acid [ C18 H36 O4, overall=75.65, db=75.65, METLIN ID=35564 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,14-dihydroxy-octadecanoic acid","Ionization mode":"-","Mass":"316.2602","Retention Time":"10.652667","Score":"75.65","KEGG ID":"","MS1 Composite Spectrum":"(315.2529, 5710.46)(316.2567, 1433.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"954.5614@14.156001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"954.5614@14.156001","Ionization mode":"+","Mass":"954.5614","Retention Time":"14.156001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(955.5687, 3134.42)(956.573, 2305.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"965.3514@0.89000005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"965.3514@0.89000005","Ionization mode":"-","Mass":"965.3514","Retention Time":"0.89000005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(964.3441, 3472.23)(965.3472, 3231.8)(966.3254, 4265.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"972.8486@0.89166665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"972.8486@0.89166665","Ionization mode":"-","Mass":"972.8486","Retention Time":"0.89166665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(971.8413, 2606.94)(972.8261, 2224.23)(973.8217, 2783.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"975.8183@0.89133334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"975.8183@0.89133334","Ionization mode":"-","Mass":"975.8183","Retention Time":"0.89133334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(974.8099, 3295.64)(975.809, 2962.58)(976.8113, 3508.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"979.8242@0.8916667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"979.8242@0.8916667","Ionization mode":"-","Mass":"979.8242","Retention Time":"0.8916667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(978.8103, 2187.94)(979.8126, 2039.75)(980.814, 1688.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"986.806@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"986.806@0.891","Ionization mode":"-","Mass":"986.806","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(985.8014, 1876.45)(986.7986, 1488.99)(987.7989, 1469.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=61.64, db=61.64, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid","Ionization mode":"+","Mass":"363.2621","Retention Time":"9.252334","Score":"61.64","KEGG ID":"","MS1 Composite Spectrum":"(364.2694, 5771.68)(365.2729, 2272.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"3","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +9.735001","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=73.51, db=73.51, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +9.735001","Ionization mode":"+","Mass":"346.2365","Retention Time":"9.735001","Score":"73.51","KEGG ID":"","MS1 Composite Spectrum":"(369.2257, 6726.42)(370.2295, 1780.0)(364.2692, 4869.29)(365.2714, 2378.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"3","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-Hydroxyrisperidone -7.1316667","Annotations":"9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.55, db=79.55, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone -7.1316667","Ionization mode":"-","Mass":"486.2269","Retention Time":"7.1316667","Score":"79.55","KEGG ID":"","MS1 Composite Spectrum":"(485.2196, 5755.68)(486.2232, 1560.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Abacavir +1.3986667","Annotations":"Abacavir [ C14 H18 N6 O, overall=44.61, db=44.61, CAS ID=136777-48-5, KEGG ID=C07624, METLIN ID=64828 ]","CAS Number":"136777-48-5","ChEBI ID":"","Compound Name":"Abacavir +1.3986667","Ionization mode":"+","Mass":"286.153","Retention Time":"1.3986667","Score":"44.61","KEGG ID":"C07624","MS1 Composite Spectrum":"(269.15, 8034.71)(309.1412, 2087.5)(287.1597, 4898.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N6 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Acetic acid","Annotations":"Acetic acid [ C2 H4 O2, overall=47.62, db=47.62, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ]","CAS Number":"64-19-7","ChEBI ID":"","Compound Name":"Acetic acid","Ionization mode":"-","Mass":"60.0212","Retention Time":"0.94600004","Score":"47.62","KEGG ID":"C00033","MS1 Composite Spectrum":"(179.0561, 8202.86)(59.0137, 2578.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 O2","Frequency":"3","HMP ID":"HMDB00042","LMP ID":"LMFA01010002"},{"Metabolite":"Acetyl Podocarpic Acid Anhydride","Annotations":"Acetyl Podocarpic Acid Anhydride [ C38 H46 O7, overall=86.07, db=86.07, CAS ID=344327-48-6, METLIN ID=45069 ]","CAS Number":"344327-48-6","ChEBI ID":"","Compound Name":"Acetyl Podocarpic Acid Anhydride","Ionization mode":"-","Mass":"674.3462","Retention Time":"3.389","Score":"86.07","KEGG ID":"","MS1 Composite Spectrum":"(673.3389, 10232.74)(674.342, 3207.72)(675.3446, 1010.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H46 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylblasticidin S","Annotations":"Acetylblasticidin S [ C19 H28 N8 O6, overall=64.20, db=64.20, KEGG ID=C02808, METLIN ID=65842 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylblasticidin S","Ionization mode":"-","Mass":"524.2341","Retention Time":"9.991333","Score":"64.2","KEGG ID":"C02808","MS1 Composite Spectrum":"(523.2263, 5916.6)(524.2296, 2376.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N8 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +4.726","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=54.79, db=54.79, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +4.726","Ionization mode":"+","Mass":"251.1187","Retention Time":"4.726","Score":"54.79","KEGG ID":"C01657","MS1 Composite Spectrum":"(274.1061, 3488.87)(252.1263, 5548.75)(253.1204, 1297.85)(503.2382, 1967.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Agaritine +1.6316667","Annotations":"Agaritine [ C12 H17 N3 O4, overall=47.31, db=47.31, CAS ID=2757-90-6, KEGG ID=C01550, METLIN ID=65610 ]","CAS Number":"2757-90-6","ChEBI ID":"","Compound Name":"Agaritine +1.6316667","Ionization mode":"+","Mass":"250.0982","Retention Time":"1.6316667","Score":"47.31","KEGG ID":"C01550","MS1 Composite Spectrum":"(523.1893, 1389.64)(251.1072, 2475.36)(268.1289, 3821.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Agomelatine","Annotations":"Agomelatine [ C15 H17 N O2, overall=77.41, db=77.41, CAS ID=138112-76-2, METLIN ID=45489 ]","CAS Number":"138112-76-2","ChEBI ID":"","Compound Name":"Agomelatine","Ionization mode":"+","Mass":"243.1243","Retention Time":"0.93899995","Score":"77.41","KEGG ID":"","MS1 Composite Spectrum":"(266.1137, 18810.83)(267.1168, 2702.2)(244.1298, 13129.53)(245.1342, 2216.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"ajugalactone -7.722","Annotations":"ajugalactone [ C29 H40 O8, overall=87.77, db=87.77, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ajugalactone -7.722","Ionization mode":"-","Mass":"516.2737","Retention Time":"7.722","Score":"87.77","KEGG ID":"C08810","MS1 Composite Spectrum":"(515.2664, 5481.9)(516.2692, 1844.92)(517.2723, 754.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O8","Frequency":"3","HMP ID":"","LMP ID":"LMST01040152"},{"Metabolite":"Ala Lys Cys","Annotations":"Ala Lys Cys [ C12 H24 N4 O4 S, overall=64.54, db=64.54, METLIN ID=22754 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Lys Cys","Ionization mode":"+","Mass":"320.1488","Retention Time":"3.9950001","Score":"64.54","KEGG ID":"","MS1 Composite Spectrum":"(343.139, 1266.36)(321.1561, 11023.95)(322.1636, 2168.18)(323.1563, 1526.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N4 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Phe Ala","Annotations":"Ala Phe Ala [ C15 H21 N3 O4, overall=70.87, db=70.87, METLIN ID=21897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Phe Ala","Ionization mode":"+","Mass":"324.1801","Retention Time":"5.0253334","Score":"70.87","KEGG ID":"","MS1 Composite Spectrum":"(325.1873, 15272.09)(326.1898, 4112.09)(327.18, 1596.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Pro Asn","Annotations":"Ala Pro Asn [ C12 H20 N4 O5, overall=58.64, db=58.64, METLIN ID=17613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Pro Asn","Ionization mode":"+","Mass":"300.1439","Retention Time":"1.3953333","Score":"58.64","KEGG ID":"","MS1 Composite Spectrum":"(283.1407, 6253.33)(284.1379, 2966.09)(285.148, 4960.95)(323.1285, 4569.43)(301.149, 5815.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ser Val +1.626","Annotations":"Ala Ser Val [ C11 H21 N3 O5, overall=33.53, db=33.53, METLIN ID=18575 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Val +1.626","Ionization mode":"+","Mass":"275.1453","Retention Time":"1.626","Score":"33.53","KEGG ID":"","MS1 Composite Spectrum":"(298.1346, 2844.01)(276.1533, 3734.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Thr Phe","Annotations":"Ala Thr Phe [ C16 H23 N3 O5, overall=69.76, db=69.76, METLIN ID=18524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Thr Phe","Ionization mode":"+","Mass":"359.143","Retention Time":"1.0026666","Score":"69.76","KEGG ID":"","MS1 Composite Spectrum":"(360.1504, 13271.14)(361.1611, 2791.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Aldoifosfamide","Annotations":"Aldoifosfamide [ C7 H15 Cl2 N2 O3 P, overall=42.12, db=42.12, CAS ID=120144-70-9, KEGG ID=C16556, METLIN ID=747 ]","CAS Number":"120144-70-9","ChEBI ID":"","Compound Name":"Aldoifosfamide","Ionization mode":"-","Mass":"294.0314","Retention Time":"0.9623334","Score":"42.12","KEGG ID":"C16556","MS1 Composite Spectrum":"(293.0287, 5055.94)(294.0313, 904.38)(275.0137, 8104.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 Cl2 N2 O3 P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -7.187","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=93.54, db=93.54, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -7.187","Ionization mode":"-","Mass":"476.2735","Retention Time":"7.187","Score":"93.54","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2662, 9775.09)(476.2696, 2685.86)(477.2742, 747.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Allantoate","Annotations":"Allantoate [ C4 H8 N4 O4, overall=70.27, db=70.27, KEGG ID=C00499, METLIN ID=3747 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Allantoate","Ionization mode":"+","Mass":"176.0542","Retention Time":"0.95933336","Score":"70.27","KEGG ID":"C00499","MS1 Composite Spectrum":"(199.0388, 1921.0)(177.0615, 22491.13)(178.0618, 2831.12)(194.0844, 4024.01)(353.107, 1660.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"allopurinol +2.8923333","Annotations":"allopurinol [ C5 H4 N4 O, overall=84.39, db=84.39, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ]","CAS Number":"315-30-0","ChEBI ID":"","Compound Name":"allopurinol +2.8923333","Ionization mode":"+","Mass":"136.0386","Retention Time":"2.8923333","Score":"84.39","KEGG ID":"C06816","MS1 Composite Spectrum":"(137.0459, 40168.64)(138.0497, 2895.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Allyxycarb","Annotations":"Allyxycarb [ C16 H22 N2 O2, overall=72.73, db=72.73, CAS ID=6392-46-7, KEGG ID=C18947, METLIN ID=72707 ]","CAS Number":"6392-46-7","ChEBI ID":"","Compound Name":"Allyxycarb","Ionization mode":"+","Mass":"274.1686","Retention Time":"8.954333","Score":"72.73","KEGG ID":"C18947","MS1 Composite Spectrum":"(571.3253, 10167.34)(572.3295, 4147.84)(275.1771, 6691.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Allokainic acid +1.5193334","Annotations":"alpha-Allokainic acid [ C10 H15 N O4, overall=59.04, db=59.04, CAS ID=4071-39-0, KEGG ID=C17904, METLIN ID=71936 ]","CAS Number":"4071-39-0","ChEBI ID":"","Compound Name":"alpha-Allokainic acid +1.5193334","Ionization mode":"+","Mass":"213.1022","Retention Time":"1.5193334","Score":"59.04","KEGG ID":"C17904","MS1 Composite Spectrum":"(196.0983, 18908.82)(197.0986, 3913.04)(214.1114, 5398.57)(231.1347, 2913.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Amylcinnamaldehyde +5.6143336","Annotations":"alpha-Amylcinnamaldehyde [ C14 H18 O, overall=80.38, db=80.38, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ]","CAS Number":"122-40-7","ChEBI ID":"","Compound Name":"alpha-Amylcinnamaldehyde +5.6143336","Ionization mode":"+","Mass":"202.1363","Retention Time":"5.6143336","Score":"80.38","KEGG ID":"C12288","MS1 Composite Spectrum":"(203.1436, 14342.02)(204.1483, 2529.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Alpinine +6.1286664","Annotations":"Alpinine [ C23 H29 N O6, overall=81.38, db=81.38, CAS ID=14028-90-1, KEGG ID=C09331, METLIN ID=67607 ]","CAS Number":"14028-90-1","ChEBI ID":"","Compound Name":"Alpinine +6.1286664","Ionization mode":"+","Mass":"415.1997","Retention Time":"6.1286664","Score":"81.38","KEGG ID":"C09331","MS1 Composite Spectrum":"(416.2067, 7339.24)(417.2107, 1973.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"AMPA +0.974","Annotations":"AMPA [ C7 H10 N2 O4, overall=47.45, db=47.45, CAS ID=77521-29-0, KEGG ID=C13672, METLIN ID=69625 ]","CAS Number":"77521-29-0","ChEBI ID":"","Compound Name":"AMPA +0.974","Ionization mode":"+","Mass":"186.064","Retention Time":"0.974","Score":"47.45","KEGG ID":"C13672","MS1 Composite Spectrum":"(187.0734, 6421.79)(204.0977, 34619.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Anatoxin a(s)","Annotations":"Anatoxin a(s) [ C7 H17 N4 O4 P, overall=57.89, db=57.89, CAS ID=103170-78-1, KEGG ID=C19998, METLIN ID=73483 ]","CAS Number":"103170-78-1","ChEBI ID":"","Compound Name":"Anatoxin a(s)","Ionization mode":"+","Mass":"269.1278","Retention Time":"3.1963332","Score":"57.89","KEGG ID":"C19998","MS1 Composite Spectrum":"(270.135, 12137.16)(271.1389, 3726.31)(272.1258, 3353.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N4 O4 P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Angolensic Acid, Methyl Ester","Annotations":"Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=57.94, db=57.94, CAS ID=2629-14-3, METLIN ID=43664 ]","CAS Number":"2629-14-3","ChEBI ID":"","Compound Name":"Angolensic Acid, Methyl Ester","Ionization mode":"+","Mass":"470.2345","Retention Time":"7.484667","Score":"57.94","KEGG ID":"","MS1 Composite Spectrum":"(453.2324, 1840.21)(471.2414, 10689.72)(472.2448, 3093.42)(488.2699, 2212.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Anhalonidine +3.1333332","Annotations":"Anhalonidine [ C12 H17 N O3, overall=83.19, db=83.19, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +3.1333332","Ionization mode":"+","Mass":"223.1212","Retention Time":"3.1333332","Score":"83.19","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.1285, 13328.89)(225.1301, 1864.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"A-Norpregn-3(5)-ene-2,20-dione","Annotations":"A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=78.67, db=78.67, KEGG ID=C15263, METLIN ID=70740 ]","CAS Number":"","ChEBI ID":"","Compound Name":"A-Norpregn-3(5)-ene-2,20-dione","Ionization mode":"+","Mass":"300.2093","Retention Time":"9.011666","Score":"78.67","KEGG ID":"C15263","MS1 Composite Spectrum":"(301.2166, 19198.54)(302.2215, 4831.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Anthanthrene","Annotations":"Anthanthrene [ C22 H12, overall=24.02, db=24.02, CAS ID=191-26-4, KEGG ID=C19327, METLIN ID=73036 ]","CAS Number":"191-26-4","ChEBI ID":"","Compound Name":"Anthanthrene","Ionization mode":"-","Mass":"276.0908","Retention Time":"1.3966666","Score":"24.02","KEGG ID":"C19327","MS1 Composite Spectrum":"(551.1719, 687.29)(597.1792, 884.92)(275.0838, 2578.39)(276.0752, 793.24)(321.0809, 771.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Arbutin -1.616","Annotations":"Arbutin [ C12 H16 O7, overall=53.91, db=53.91, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ]","CAS Number":"497-76-7","ChEBI ID":"","Compound Name":"Arbutin -1.616","Ionization mode":"-","Mass":"272.0889","Retention Time":"1.616","Score":"53.91","KEGG ID":"C06186","MS1 Composite Spectrum":"(271.0816, 8243.04)(272.0818, 1998.49)(331.1043, 964.92)(317.0874, 719.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Arbutin -4.1083336","Annotations":"Arbutin [ C12 H16 O7, overall=78.10, db=78.10, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ]","CAS Number":"497-76-7","ChEBI ID":"","Compound Name":"Arbutin -4.1083336","Ionization mode":"-","Mass":"272.0891","Retention Time":"4.1083336","Score":"78.1","KEGG ID":"C06186","MS1 Composite Spectrum":"(271.0818, 8401.71)(272.0854, 1570.41)(253.0728, 918.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Arg Glu","Annotations":"Arg Arg Glu [ C17 H33 N9 O6, overall=68.54, db=68.54, METLIN ID=23106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Arg Glu","Ionization mode":"+","Mass":"459.2531","Retention Time":"10.142667","Score":"68.54","KEGG ID":"","MS1 Composite Spectrum":"(460.2604, 7980.11)(461.2704, 2157.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H33 N9 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Cys Tyr -7.207333","Annotations":"Arg Cys Tyr [ C18 H28 N6 O5 S, overall=69.11, db=69.11, METLIN ID=22837 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Cys Tyr -7.207333","Ionization mode":"-","Mass":"486.1906","Retention Time":"7.207333","Score":"69.11","KEGG ID":"","MS1 Composite Spectrum":"(485.1837, 12242.25)(486.1873, 2681.05)(487.1947, 1671.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N6 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Gly","Annotations":"Arg Gly [ C8 H17 N5 O3, overall=39.26, db=39.26, METLIN ID=24021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Gly","Ionization mode":"+","Mass":"231.1338","Retention Time":"0.92566663","Score":"39.26","KEGG ID":"","MS1 Composite Spectrum":"(232.1406, 6277.05)(233.1473, 2916.46)(234.1329, 3169.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Lys Gln -9.059667","Annotations":"Arg Lys Gln [ C17 H34 N8 O5, overall=74.62, db=74.62, METLIN ID=23433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Lys Gln -9.059667","Ionization mode":"-","Mass":"430.268","Retention Time":"9.059667","Score":"74.62","KEGG ID":"","MS1 Composite Spectrum":"(859.5298, 892.05)(905.5358, 4541.34)(906.5397, 2592.81)(907.5419, 938.65)(429.2595, 1079.37)(489.2785, 815.92)(475.2663, 22320.88)(476.2698, 6199.22)(477.2735, 1430.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N8 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Phe His","Annotations":"Arg Phe His [ C21 H30 N8 O4, overall=85.89, db=85.89, METLIN ID=21269 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Phe His","Ionization mode":"-","Mass":"458.2363","Retention Time":"3.3983333","Score":"85.89","KEGG ID":"","MS1 Composite Spectrum":"(457.229, 34643.66)(458.2324, 8523.04)(459.2343, 1593.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 N8 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine +3.8693333","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=38.99, db=38.99, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine +3.8693333","Ionization mode":"+","Mass":"262.1693","Retention Time":"3.8693333","Score":"38.99","KEGG ID":"C10754","MS1 Composite Spectrum":"(285.1589, 3516.09)(280.2025, 2052.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine -5.8046665","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=45.97, db=45.97, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine -5.8046665","Ionization mode":"-","Mass":"280.178","Retention Time":"5.8046665","Score":"45.97","KEGG ID":"C10754","MS1 Composite Spectrum":"(279.17, 971.86)(261.1602, 5371.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Ala Cys +1.6563333","Annotations":"Asn Ala Cys [ C10 H18 N4 O5 S, overall=39.28, db=39.28, METLIN ID=18337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Ala Cys +1.6563333","Ionization mode":"+","Mass":"306.0966","Retention Time":"1.6563333","Score":"39.28","KEGG ID":"","MS1 Composite Spectrum":"(329.0849, 11165.76)(330.0883, 1979.61)(324.131, 5487.61)(325.1458, 1651.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N4 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Asn His Ile -4.7473335","Annotations":"Asn His Ile [ C16 H26 N6 O5, overall=88.51, db=88.51, METLIN ID=19790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn His Ile -4.7473335","Ionization mode":"-","Mass":"382.1976","Retention Time":"4.7473335","Score":"88.51","KEGG ID":"","MS1 Composite Spectrum":"(381.1903, 9816.85)(382.1941, 2098.66)(383.1937, 745.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N6 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Ile Val +11.796666","Annotations":"Asp Ile Val [ C15 H27 N3 O6, overall=35.69, db=35.69, METLIN ID=20049 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Ile Val +11.796666","Ionization mode":"+","Mass":"362.2111","Retention Time":"11.796666","Score":"35.69","KEGG ID":"","MS1 Composite Spectrum":"(385.1993, 1666.56)(363.2217, 2962.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Aspidinol -6.6270003","Annotations":"Aspidinol [ C12 H16 O4, overall=84.17, db=84.17, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ]","CAS Number":"519-40-4","ChEBI ID":"","Compound Name":"Aspidinol -6.6270003","Ionization mode":"-","Mass":"284.1256","Retention Time":"6.6270003","Score":"84.17","KEGG ID":"C10673","MS1 Composite Spectrum":"(283.1183, 6583.52)(284.1214, 1121.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Aspulvinone H -7.791","Annotations":"Aspulvinone H [ C27 H28 O5, overall=77.02, db=77.02, CAS ID=57744-69-1, KEGG ID=C02008, METLIN ID=65698 ]","CAS Number":"57744-69-1","ChEBI ID":"","Compound Name":"Aspulvinone H -7.791","Ionization mode":"-","Mass":"492.2146","Retention Time":"7.791","Score":"77.02","KEGG ID":"C02008","MS1 Composite Spectrum":"(983.4288, 866.11)(491.2072, 16235.43)(492.2106, 4220.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Auramine","Annotations":"Auramine [ C17 H21 N3, overall=53.19, db=53.19, CAS ID=492-80-8, KEGG ID=C19193, METLIN ID=72921 ]","CAS Number":"492-80-8","ChEBI ID":"","Compound Name":"Auramine","Ionization mode":"-","Mass":"313.1784","Retention Time":"10.591667","Score":"53.19","KEGG ID":"C19193","MS1 Composite Spectrum":"(312.1711, 25078.52)(313.168, 7898.17)(314.171, 1525.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Azafenidin +13.650666","Annotations":"Azafenidin [ C15 H13 Cl2 N3 O2, overall=40.24, db=40.24, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ]","CAS Number":"68049-83-2","ChEBI ID":"","Compound Name":"Azafenidin +13.650666","Ionization mode":"+","Mass":"354.0627","Retention Time":"13.650666","Score":"40.24","KEGG ID":"C10895","MS1 Composite Spectrum":"(355.0695, 4739.45)(356.0724, 1862.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 Cl2 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline -5.792333","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=74.59, db=74.59, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline -5.792333","Ionization mode":"-","Mass":"306.1568","Retention Time":"5.792333","Score":"74.59","KEGG ID":"C10755","MS1 Composite Spectrum":"(305.1495, 6298.52)(306.1522, 1452.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +5.8190002","Annotations":"Bestatin [ C16 H24 N2 O4, overall=74.20, db=74.20, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +5.8190002","Ionization mode":"+","Mass":"308.174","Retention Time":"5.8190002","Score":"74.2","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.1645, 2364.41)(309.1813, 14061.37)(310.1829, 3531.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +5.8783336","Annotations":"Bestatin [ C16 H24 N2 O4, overall=72.73, db=72.73, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +5.8783336","Ionization mode":"+","Mass":"308.1741","Retention Time":"5.8783336","Score":"72.73","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.1648, 1990.33)(309.1813, 11801.91)(310.1836, 3161.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"beta-D-Galactosyl-(1-4)-L-rhamnose","Annotations":"beta-D-Galactosyl-(1-4)-L-rhamnose [ C12 H22 O10, overall=73.69, db=73.69, KEGG ID=C19758, METLIN ID=73340 ]","CAS Number":"","ChEBI ID":"","Compound Name":"beta-D-Galactosyl-(1-4)-L-rhamnose","Ionization mode":"+","Mass":"348.1018","Retention Time":"1.3793334","Score":"73.69","KEGG ID":"C19758","MS1 Composite Spectrum":"(331.1005, 2273.52)(349.1091, 15673.12)(350.1177, 2041.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"b-Glucose -1.0226667","Annotations":"b-Glucose [ C6 H12 O6, overall=86.65, db=86.65, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ]","CAS Number":"492-61-5","ChEBI ID":"","Compound Name":"b-Glucose -1.0226667","Ionization mode":"-","Mass":"180.0631","Retention Time":"1.0226667","Score":"86.65","KEGG ID":"C00221","MS1 Composite Spectrum":"(179.0559, 24785.52)(180.0599, 1519.54)(225.0616, 1676.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"3","HMP ID":"HMDB00516","LMP ID":""},{"Metabolite":"Binapacryl +1.3986667","Annotations":"Binapacryl [ C15 H18 N2 O6, overall=19.29, db=19.29, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ]","CAS Number":"485-31-4","ChEBI ID":"","Compound Name":"Binapacryl +1.3986667","Ionization mode":"+","Mass":"322.1145","Retention Time":"1.3986667","Score":"19.29","KEGG ID":"C19022","MS1 Composite Spectrum":"(345.1036, 8591.59)(346.1088, 1693.05)(347.0957, 3082.82)(323.1195, 3578.88)(340.1434, 1442.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.6223335","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=62.74, db=62.74, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.6223335","Ionization 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METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +8.002999","Ionization mode":"+","Mass":"608.3192","Retention Time":"8.002999","Score":"65.6","KEGG ID":"","MS1 Composite Spectrum":"(609.3284, 3217.02)(610.3317, 1579.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"B-Octylglucoside +7.479666","Annotations":"B-Octylglucoside [ C14 H28 O6, overall=43.20, db=43.20, CAS ID=29836-26-8, METLIN ID=24055 ]","CAS Number":"29836-26-8","ChEBI ID":"","Compound Name":"B-Octylglucoside +7.479666","Ionization mode":"+","Mass":"292.1887","Retention Time":"7.479666","Score":"43.2","KEGG ID":"","MS1 Composite Spectrum":"(293.197, 2545.1)(310.2216, 2069.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"BQ 485","Annotations":"BQ 485 [ C35 H44 N6 O5, overall=44.21, db=44.21, CAS ID=141594-26-5, KEGG ID=C11362, METLIN ID=69014 ]","CAS Number":"141594-26-5","ChEBI ID":"","Compound Name":"BQ 485","Ionization mode":"+","Mass":"628.3364","Retention Time":"11.000667","Score":"44.21","KEGG ID":"C11362","MS1 Composite Spectrum":"(651.3236, 2092.93)(629.3461, 2243.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 N6 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Butenachlor","Annotations":"Butenachlor [ C17 H24 Cl N O2, overall=47.38, db=47.38, CAS ID=87310-56-3, KEGG ID=C19045, METLIN ID=72794 ]","CAS Number":"87310-56-3","ChEBI ID":"","Compound Name":"Butenachlor","Ionization mode":"+","Mass":"309.1493","Retention Time":"1.6216668","Score":"47.38","KEGG ID":"C19045","MS1 Composite Spectrum":"(332.1377, 4543.93)(310.1571, 5949.31)(327.1858, 1872.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 Cl N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +5.200667","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=95.58, db=95.58, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +5.200667","Ionization mode":"+","Mass":"226.1211","Retention Time":"5.200667","Score":"95.58","KEGG ID":"C19142","MS1 Composite Spectrum":"(249.1105, 3713.48)(227.1283, 60381.54)(228.1316, 9446.97)(229.1427, 861.3)(244.1549, 1683.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +5.6206665","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=47.47, db=47.47, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +5.6206665","Ionization mode":"+","Mass":"226.121","Retention Time":"5.6206665","Score":"47.47","KEGG ID":"C19142","MS1 Composite Spectrum":"(227.1276, 3874.76)(244.1553, 3579.5)(245.1479, 1128.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 Cl2 N2 S4","Annotations":"[ C10 H10 Cl2 N2 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 Cl2 N2 S4","Ionization mode":"+","Mass":"355.9107","Retention Time":"0.8796666","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(378.8996, 15027.43)(712.8246, 6348.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 Cl2 N2 S4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 N6 +1.9386667","Annotations":"[ C10 H10 N6, overall=30.91, db=0.00, mfg=61.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 N6 +1.9386667","Ionization mode":"+","Mass":"214.096","Retention Time":"1.9386667","Score":"30.91","KEGG ID":"","MS1 Composite Spectrum":"(237.088, 3780.02)(215.1031, 4015.93)(216.1058, 1079.95)(232.1296, 1636.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H11 N5 +3.914667","Annotations":"[ C10 H11 N5, overall=42.47, db=0.00, mfg=84.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H11 N5 +3.914667","Ionization mode":"+","Mass":"201.1011","Retention Time":"3.914667","Score":"42.47","KEGG ID":"","MS1 Composite Spectrum":"(184.0979, 2047.41)(224.0912, 3183.81)(202.1082, 9829.56)(203.1107, 1480.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H14 N4 O3 +1.6626667","Annotations":"[ C10 H14 N4 O3, overall=42.39, db=0.00, mfg=84.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H14 N4 O3 +1.6626667","Ionization mode":"+","Mass":"238.1059","Retention Time":"1.6626667","Score":"42.39","KEGG ID":"","MS1 Composite Spectrum":"(261.0951, 34968.76)(262.0985, 4654.92)(239.1068, 3295.57)(256.1396, 9530.69)(257.1435, 2055.33)(258.1456, 1845.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 N3 O5 S2 -1.2113334","Annotations":"[ C10 H2 N3 O5 S2, overall=45.31, db=0.00, mfg=90.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N3 O5 S2 -1.2113334","Ionization mode":"-","Mass":"307.9441","Retention Time":"1.2113334","Score":"45.31","KEGG ID":"","MS1 Composite Spectrum":"(306.9369, 17614.96)(307.9374, 1945.61)(308.9362, 1779.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N3 O5 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H29 Cl N11 O","Annotations":"[ C10 H29 Cl N11 O, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H29 Cl N11 O","Ionization mode":"+","Mass":"354.2262","Retention Time":"1.3956667","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(377.2137, 2717.69)(355.234, 12987.06)(356.2318, 3924.49)(357.2245, 27449.33)(358.2253, 6424.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H29 Cl N11 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H9 N5 +1.2603334","Annotations":"[ C10 H9 N5, overall=33.57, db=0.00, mfg=67.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H9 N5 +1.2603334","Ionization mode":"+","Mass":"199.0851","Retention Time":"1.2603334","Score":"33.57","KEGG ID":"","MS1 Composite Spectrum":"(200.0924, 16612.76)(201.0916, 2912.59)(217.1189, 10750.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 N2 S2","Annotations":"[ C10 N2 S2, overall=39.74, db=0.00, mfg=79.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 N2 S2","Ionization mode":"+","Mass":"211.9489","Retention Time":"0.83833337","Score":"39.74","KEGG ID":"","MS1 Composite Spectrum":"(212.9562, 19126.19)(213.9578, 3353.97)(214.9528, 3030.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 N2 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 O2 S2","Annotations":"[ C10 O2 S2, overall=28.06, db=0.00, mfg=56.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 O2 S2","Ionization mode":"-","Mass":"215.9335","Retention Time":"0.664","Score":"28.06","KEGG ID":"","MS1 Composite Spectrum":"(214.9259, 2290.68)(260.9314, 3535.6)(261.9321, 586.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 O2 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H16 N9 O","Annotations":"[ C11 H16 N9 O, overall=40.02, db=0.00, mfg=80.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H16 N9 O","Ionization mode":"+","Mass":"290.1479","Retention Time":"0.9253333","Score":"40.02","KEGG ID":"","MS1 Composite Spectrum":"(313.1377, 2720.8)(291.1549, 9396.04)(292.1586, 1814.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N9 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H17 N2 S","Annotations":"[ C11 H17 N2 S, overall=23.78, db=0.00, mfg=47.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H17 N2 S","Ionization mode":"+","Mass":"209.1102","Retention Time":"1.6266667","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(210.1184, 10258.23)(227.1401, 4445.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H20 N5 O3","Annotations":"[ C11 H20 N5 O3, overall=23.60, db=0.00, mfg=47.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H20 N5 O3","Ionization mode":"+","Mass":"270.1571","Retention Time":"3.6686668","Score":"23.6","KEGG ID":"","MS1 Composite Spectrum":"(271.1656, 3836.98)(272.1703, 1690.79)(288.1901, 2698.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H20 S2","Annotations":"[ C11 H20 S2, overall=23.69, db=0.00, mfg=47.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H20 S2","Ionization mode":"+","Mass":"216.1006","Retention Time":"5.2153335","Score":"23.69","KEGG ID":"","MS1 Composite Spectrum":"(239.0896, 4827.28)(234.1347, 4094.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H21 Cl O3 S2","Annotations":"[ C11 H21 Cl O3 S2, overall=37.15, db=0.00, mfg=74.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H21 Cl O3 S2","Ionization mode":"-","Mass":"300.0598","Retention Time":"1.2213333","Score":"37.15","KEGG ID":"","MS1 Composite Spectrum":"(299.0538, 1093.15)(359.0738, 12236.96)(360.0786, 1231.88)(361.0785, 4399.19)(362.0834, 627.71)(363.0856, 1056.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 Cl O3 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H22 N2 O2","Annotations":"[ C11 H22 N2 O2, overall=38.47, db=0.00, mfg=76.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H22 N2 O2","Ionization mode":"+","Mass":"214.1687","Retention Time":"4.9956665","Score":"38.47","KEGG ID":"","MS1 Composite Spectrum":"(215.176, 11885.71)(216.1794, 2241.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H3 Cl N O2 S","Annotations":"[ C11 H3 Cl N O2 S, overall=39.53, db=0.00, mfg=79.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H3 Cl N O2 S","Ionization mode":"-","Mass":"247.9599","Retention Time":"0.82133335","Score":"39.53","KEGG ID":"","MS1 Composite Spectrum":"(246.9543, 2615.03)(292.957, 4151.55)(293.9596, 963.36)(294.9529, 1519.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H3 Cl N O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H Cl N3 O8 S5","Annotations":"[ C12 H Cl N3 O8 S5, overall=32.92, db=0.00, mfg=65.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H Cl N3 O8 S5","Ionization mode":"-","Mass":"509.802","Retention Time":"0.87733334","Score":"32.92","KEGG ID":"","MS1 Composite Spectrum":"(508.7948, 11077.31)(509.8097, 1318.48)(510.792, 5620.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H Cl N3 O8 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H Cl3 N O2 S5","Annotations":"[ C12 H Cl3 N O2 S5, overall=23.06, db=0.00, mfg=46.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H Cl3 N O2 S5","Ionization mode":"+","Mass":"455.7654","Retention Time":"6.1130004","Score":"23.06","KEGG ID":"","MS1 Composite Spectrum":"(456.7741, 5413.43)(912.5379, 18388.21)(913.5403, 8457.18)(914.5443, 2566.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H Cl3 N O2 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H Cl3 O14 S4","Annotations":"[ C12 H Cl3 O14 S4, overall=21.90, db=0.00, mfg=43.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H Cl3 O14 S4","Ionization mode":"+","Mass":"601.7342","Retention Time":"0.89133334","Score":"21.9","KEGG ID":"","MS1 Composite Spectrum":"(584.7319, 8498.86)(602.7403, 9741.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H Cl3 O14 S4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H Cl3 O6 S4","Annotations":"[ C12 H Cl3 O6 S4, overall=22.73, db=0.00, mfg=45.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H Cl3 O6 S4","Ionization mode":"-","Mass":"473.7692","Retention Time":"0.88233334","Score":"22.73","KEGG ID":"","MS1 Composite Spectrum":"(472.762, 26694.65)(473.765, 1206.12)(474.7587, 16604.66)(475.7572, 489.39)(476.7559, 5779.68)(518.7693, 1941.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H Cl3 O6 S4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H12 N O3","Annotations":"[ C12 H12 N O3, overall=26.37, db=0.00, mfg=52.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H12 N O3","Ionization mode":"+","Mass":"218.0833","Retention Time":"1.3973335","Score":"26.37","KEGG ID":"","MS1 Composite Spectrum":"(219.091, 3013.7)(236.1125, 2421.1)(454.201, 3199.04)(455.1949, 1381.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H13 N2 O","Annotations":"[ C12 H13 N2 O, overall=41.73, db=0.00, mfg=83.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H13 N2 O","Ionization mode":"+","Mass":"201.1038","Retention Time":"1.6206665","Score":"41.73","KEGG ID":"","MS1 Composite Spectrum":"(224.093, 62042.14)(225.096, 8436.19)(202.1138, 1936.27)(403.223, 3174.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H13 N2 O2","Annotations":"[ C12 H13 N2 O2, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H13 N2 O2","Ionization mode":"+","Mass":"217.1","Retention Time":"1.627","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(240.0896, 5076.99)(218.1049, 4108.85)(435.1996, 2309.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H18 O8","Annotations":"[ C12 H18 O8, overall=40.34, db=0.00, mfg=80.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H18 O8","Ionization mode":"+","Mass":"290.1003","Retention Time":"3.514","Score":"40.34","KEGG ID":"","MS1 Composite Spectrum":"(313.0894, 17786.3)(314.0949, 2577.54)(308.1343, 20372.42)(309.1391, 4298.04)(310.1449, 2430.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H20 O9","Annotations":"[ C12 H20 O9, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H20 O9","Ionization mode":"+","Mass":"308.1114","Retention Time":"3.2246666","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(331.1, 2882.4)(326.1458, 2594.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H24 O8 +3.6556666","Annotations":"[ C12 H24 O8, overall=48.93, db=0.00, mfg=97.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H24 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Spectrum":"(797.4369, 7902.06)(798.4408, 3222.01)(799.4435, 1071.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H68 N3 O19","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H71 N11 S5","Annotations":"[ C32 H71 N11 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H71 N11 S5","Ionization mode":"-","Mass":"769.4483","Retention Time":"0.889","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(768.4418, 5188.8)(769.44, 3426.19)(770.4379, 3805.87)(828.4636, 4135.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H71 N11 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H40 N7 O S3","Annotations":"[ C33 H40 N7 O S3, overall=45.34, db=0.00, mfg=90.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H40 N7 O S3","Ionization mode":"+","Mass":"646.2452","Retention Time":"9.100333","Score":"45.34","KEGG ID":"","MS1 Composite Spectrum":"(669.2353, 2343.13)(647.2525, 15973.23)(648.2552, 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overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 Cl2 N O5 S2","Ionization mode":"-","Mass":"313.8708","Retention Time":"0.8766667","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(626.743, 3520.8)(686.7526, 13002.25)(687.7524, 1971.71)(688.7488, 7629.95)(689.732, 1698.29)(690.7226, 4170.86)(312.8646, 6019.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 Cl2 N O5 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H3 Cl N6 O4 S3","Annotations":"[ C7 H3 Cl N6 O4 S3, overall=43.86, db=0.00, mfg=87.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H3 Cl N6 O4 S3","Ionization mode":"+","Mass":"365.9061","Retention Time":"0.8823333","Score":"43.86","KEGG ID":"","MS1 Composite Spectrum":"(366.9135, 49713.18)(367.9165, 3164.18)(368.9095, 19471.0)(732.8246, 2366.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H3 Cl N6 O4 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H9 N 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]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H17 Cl N5 O3","Ionization mode":"+","Mass":"266.0979","Retention Time":"1.3520001","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(289.0912, 2482.76)(267.1035, 2662.22)(284.133, 4480.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 Cl N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H17 N O5","Annotations":"[ C8 H17 N O5, overall=23.66, db=0.00, mfg=47.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H17 N O5","Ionization mode":"+","Mass":"207.116","Retention Time":"0.9896667","Score":"23.66","KEGG ID":"","MS1 Composite Spectrum":"(230.1054, 28090.47)(231.1027, 7216.97)(437.2128, 3702.49)(208.1182, 7086.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H22 N3 O2 S3","Annotations":"[ C8 H22 N3 O2 S3, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H22 N3 O2 S3","Ionization 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ID":"","MS1 Composite Spectrum":"(762.7722, 5657.65)(380.8857, 3671.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl3 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H Cl3 N O9 S5","Annotations":"[ C9 H Cl3 N O9 S5, overall=25.12, db=0.00, mfg=50.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H Cl3 N O9 S5","Ionization mode":"-","Mass":"531.7279","Retention Time":"0.88033324","Score":"25.12","KEGG ID":"","MS1 Composite Spectrum":"(530.7207, 24692.08)(531.7208, 1804.33)(532.718, 21723.36)(533.7189, 1232.0)(534.7151, 9589.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H Cl3 N O9 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H13 Cl N2 O3","Annotations":"[ C9 H13 Cl N2 O3, overall=45.28, db=0.00, mfg=90.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H13 Cl N2 O3","Ionization mode":"-","Mass":"232.0609","Retention Time":"3.4029999","Score":"45.28","KEGG ID":"","MS1 Composite Spectrum":"(231.0531, 1051.62)(277.0591, 11552.74)(278.064, 1367.04)(279.0571, 3388.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14 N4 O2 +1.7486666","Annotations":"[ C9 H14 N4 O2, overall=42.27, db=0.00, mfg=84.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14 N4 O2 +1.7486666","Ionization mode":"+","Mass":"210.1114","Retention Time":"1.7486666","Score":"42.27","KEGG ID":"","MS1 Composite Spectrum":"(233.1006, 10835.92)(234.1045, 1103.75)(211.1183, 7701.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H15 N5 O S","Annotations":"[ C9 H15 N5 O S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H15 N5 O S","Ionization mode":"+","Mass":"241.1006","Retention Time":"1.6246667","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(242.1084, 5829.52)(259.1336, 3414.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N5 O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H18 N11 O","Annotations":"[ C9 H18 N11 O, overall=29.98, db=0.00, mfg=59.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H18 N11 O","Ionization mode":"+","Mass":"296.1704","Retention Time":"3.283","Score":"29.98","KEGG ID":"","MS1 Composite Spectrum":"(297.1777, 8275.46)(298.1777, 2393.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N11 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 Cl N O S2","Annotations":"[ C9 H21 Cl N O S2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 Cl N O S2","Ionization mode":"+","Mass":"258.074","Retention Time":"3.1189997","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(281.0646, 2815.17)(259.0823, 1585.18)(276.109, 6382.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 Cl N O S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N O3 +1.4616666","Annotations":"[ C9 H21 N O3, overall=42.28, db=0.00, mfg=84.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N O3 +1.4616666","Ionization mode":"+","Mass":"191.1529","Retention Time":"1.4616666","Score":"42.28","KEGG ID":"","MS1 Composite Spectrum":"(214.144, 7418.35)(192.1601, 14117.29)(193.1631, 1687.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H25 Cl N9 O2","Annotations":"[ C9 H25 Cl N9 O2, overall=33.19, db=0.00, mfg=66.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H25 Cl N9 O2","Ionization mode":"+","Mass":"326.1842","Retention Time":"3.9116669","Score":"33.19","KEGG ID":"","MS1 Composite Spectrum":"(327.1914, 13950.94)(328.1941, 3526.63)(329.1825, 8461.64)(330.1844, 1219.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H25 Cl N9 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3 Cl3 N O9 S5","Annotations":"[ C9 H3 Cl3 N O9 S5, overall=23.01, db=0.00, mfg=46.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3 Cl3 N O9 S5","Ionization mode":"+","Mass":"533.7457","Retention Time":"0.8893333","Score":"23.01","KEGG ID":"","MS1 Composite Spectrum":"(516.7435, 9731.29)(534.7475, 8268.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 Cl3 N O9 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H4 O10 S5","Annotations":"[ C9 H4 O10 S5, overall=37.70, db=0.00, mfg=75.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H4 O10 S5","Ionization mode":"-","Mass":"431.8396","Retention Time":"0.91033334","Score":"37.7","KEGG ID":"","MS1 Composite Spectrum":"(430.8335, 6456.82)(431.8342, 1891.17)(432.8318, 2006.66)(412.8197, 5362.1)(413.821, 1398.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 O10 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H6 Cl2 N O3","Annotations":"[ C9 H6 Cl2 N O3, overall=18.20, db=0.00, mfg=36.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H6 Cl2 N O3","Ionization mode":"-","Mass":"245.9708","Retention Time":"0.83","Score":"18.2","KEGG ID":"","MS1 Composite Spectrum":"(244.9635, 3837.75)(245.966, 1001.0)(246.9553, 2845.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H6 Cl2 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Caffeate","Annotations":"Caffeate [ C9 H8 O4, overall=85.19, db=85.19, CAS ID=501-16-6, KEGG ID=C01197, METLIN ID=64170 ]","CAS Number":"501-16-6","ChEBI ID":"","Compound Name":"Caffeate","Ionization mode":"-","Mass":"180.0421","Retention Time":"4.71","Score":"85.19","KEGG ID":"C01197","MS1 Composite Spectrum":"(179.0348, 17853.8)(180.0384, 2208.64)(239.0582, 907.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Caffeine","Annotations":"Caffeine [ C8 H10 N4 O2, overall=39.85, db=39.85, CAS ID=58-08-2, KEGG ID=C07481, METLIN ID=1455, HMP ID=HMDB01847 ]","CAS Number":"58-08-2","ChEBI ID":"","Compound Name":"Caffeine","Ionization mode":"+","Mass":"216.0668","Retention Time":"1.6253334","Score":"39.85","KEGG ID":"C07481","MS1 Composite Spectrum":"(217.0709, 2666.06)(234.1005, 2278.74)(450.1676, 2045.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 O2","Frequency":"3","HMP ID":"HMDB01847","LMP ID":""},{"Metabolite":"Cannabidiolic acid","Annotations":"Cannabidiolic acid [ C22 H30 O4, overall=71.09, db=71.09, Lipid ID=LMPK13120003, KEGG ID=C10784, METLIN ID=41052 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cannabidiolic acid","Ionization mode":"+","Mass":"358.2121","Retention Time":"9.026","Score":"71.09","KEGG ID":"C10784","MS1 Composite Spectrum":"(359.2193, 15756.18)(360.2267, 3756.14)(361.2331, 1468.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPK13120003"},{"Metabolite":"Caohuoside D","Annotations":"Caohuoside D [ C28 H34 O12, overall=43.79, db=43.79, Lipid ID=LMPK12112031, METLIN ID=50447 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Caohuoside D","Ionization mode":"-","Mass":"562.2091","Retention Time":"1.3886667","Score":"43.79","KEGG ID":"","MS1 Composite Spectrum":"(561.2019, 5517.29)(562.2063, 1095.29)(563.2118, 886.49)(607.2072, 3230.07)(608.2099, 770.75)(609.2171, 1098.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H34 O12","Frequency":"3","HMP ID":"","LMP ID":"LMPK12112031"},{"Metabolite":"Capryloylglycine +3.4616668","Annotations":"Capryloylglycine [ C10 H19 N O3, overall=79.52, db=79.52, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ]","CAS Number":"14246-53-8","ChEBI ID":"","Compound Name":"Capryloylglycine +3.4616668","Ionization mode":"+","Mass":"201.1371","Retention Time":"3.4616668","Score":"79.52","KEGG ID":"","MS1 Composite Spectrum":"(202.1444, 11404.3)(203.1458, 1626.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O3","Frequency":"3","HMP ID":"HMDB00832","LMP ID":""},{"Metabolite":"Carpipramine +6.338333","Annotations":"Carpipramine [ C28 H38 N4 O, overall=56.76, db=56.76, CAS ID=100482-23-3, KEGG ID=C12896, METLIN ID=69506 ]","CAS Number":"100482-23-3","ChEBI ID":"","Compound Name":"Carpipramine +6.338333","Ionization mode":"+","Mass":"468.2876","Retention Time":"6.338333","Score":"56.76","KEGG ID":"C12896","MS1 Composite Spectrum":"(469.2949, 212939.05)(470.2977, 9183.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol","Annotations":"Carteolol [ C16 H24 N2 O3, overall=85.12, db=85.12, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol","Ionization mode":"+","Mass":"292.1788","Retention Time":"3.9293334","Score":"85.12","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1861, 22179.15)(294.1883, 4094.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cassaidine +7.545667","Annotations":"Cassaidine [ C24 H41 N O4, overall=78.95, db=78.95, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ]","CAS Number":"26296-41-3","ChEBI ID":"","Compound Name":"Cassaidine +7.545667","Ionization mode":"+","Mass":"407.3034","Retention Time":"7.545667","Score":"78.95","KEGG ID":"C08669","MS1 Composite Spectrum":"(408.3107, 9582.42)(409.3137, 2966.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594 -6.3613334","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=77.37, db=77.37, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594 -6.3613334","Ionization mode":"-","Mass":"488.2428","Retention Time":"6.3613334","Score":"77.37","KEGG ID":"","MS1 Composite Spectrum":"(487.2355, 7479.46)(488.2386, 1935.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cephalostatin 1","Annotations":"Cephalostatin 1 [ C54 H74 N2 O10, overall=38.25, db=38.25, CAS ID=112088-56-9, KEGG ID=C20060, METLIN ID=73529 ]","CAS Number":"112088-56-9","ChEBI ID":"","Compound Name":"Cephalostatin 1","Ionization mode":"+","Mass":"910.5391","Retention Time":"10.612","Score":"38.25","KEGG ID":"C20060","MS1 Composite Spectrum":"(911.5464, 3192.54)(912.5519, 1862.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H74 N2 O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Chloral hydrate","Annotations":"Chloral hydrate [ C2 H3 Cl3 O2, overall=45.74, db=45.74, CAS ID=302-17-0, KEGG ID=C06899, METLIN ID=1642 ]","CAS Number":"302-17-0","ChEBI ID":"","Compound Name":"Chloral hydrate","Ionization mode":"-","Mass":"163.9192","Retention Time":"0.88566667","Score":"45.74","KEGG ID":"C06899","MS1 Composite Spectrum":"(326.83, 2077.31)(162.912, 3648.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H3 Cl3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Chlordecone","Annotations":"Chlordecone [ C10 Cl10 O, overall=46.25, db=46.25, CAS ID=143-50-0, KEGG ID=C01792, METLIN ID=65653 ]","CAS Number":"143-50-0","ChEBI ID":"","Compound Name":"Chlordecone","Ionization mode":"-","Mass":"485.6802","Retention Time":"0.8863333","Score":"46.25","KEGG ID":"C01792","MS1 Composite Spectrum":"(484.6729, 2631.46)(485.6655, 1034.37)(486.6656, 2476.47)(544.6981, 3674.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 Cl10 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorhexidine","Annotations":"Chlorhexidine [ C22 H30 Cl2 N10, overall=59.56, db=59.56, CAS ID=55-56-1, KEGG ID=C06902, METLIN ID=1720 ]","CAS Number":"55-56-1","ChEBI ID":"","Compound Name":"Chlorhexidine","Ionization mode":"-","Mass":"504.2038","Retention Time":"3.3056667","Score":"59.56","KEGG ID":"C06902","MS1 Composite Spectrum":"(503.1966, 14096.68)(504.2, 3054.26)(505.2049, 858.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 Cl2 N10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cholic acid glucuronide +6.947333","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=44.75, db=44.75, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +6.947333","Ionization mode":"+","Mass":"606.305","Retention Time":"6.947333","Score":"44.75","KEGG ID":"","MS1 Composite Spectrum":"(607.3123, 5715.44)(608.3165, 2176.09)(609.3251, 1349.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"3","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Cichorine","Annotations":"Cichorine [ C10 H11 N O3, overall=84.33, db=84.33, CAS ID=114090-43-6, KEGG ID=C10581, METLIN ID=68402 ]","CAS Number":"114090-43-6","ChEBI ID":"","Compound Name":"Cichorine","Ionization mode":"-","Mass":"193.0737","Retention Time":"3.5413332","Score":"84.33","KEGG ID":"C10581","MS1 Composite Spectrum":"(192.0665, 7163.97)(193.0688, 962.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cimicifugoside","Annotations":"Cimicifugoside [ C37 H54 O11, overall=51.69, db=51.69, CAS ID=66176-93-0, KEGG ID=C08935, METLIN ID=67283 ]","CAS Number":"66176-93-0","ChEBI ID":"","Compound Name":"Cimicifugoside","Ionization mode":"-","Mass":"720.376","Retention Time":"5.6196666","Score":"51.69","KEGG ID":"C08935","MS1 Composite Spectrum":"(719.3687, 4578.06)(720.3722, 1908.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H54 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Caryophyllene","Annotations":"cis-Caryophyllene [ C14 H22, overall=85.12, db=85.12, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene","Ionization mode":"+","Mass":"190.1729","Retention Time":"10.134","Score":"85.12","KEGG ID":"","MS1 Composite Spectrum":"(191.1801, 31487.79)(192.1836, 5046.45)(208.2066, 1838.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Caryophyllene +10.475666","Annotations":"cis-Caryophyllene [ C14 H22, overall=95.47, db=95.47, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene +10.475666","Ionization mode":"+","Mass":"190.1729","Retention Time":"10.475666","Score":"95.47","KEGG ID":"","MS1 Composite Spectrum":"(191.1802, 155194.3)(192.1837, 23603.89)(193.1923, 2654.0)(208.2062, 1897.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +2.7300003","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=98.75, db=98.75, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +2.7300003","Ionization mode":"+","Mass":"219.1122","Retention Time":"2.7300003","Score":"98.75","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.119, 267300.88)(221.1221, 31971.94)(222.1197, 1712.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +3.3613331","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=77.17, db=77.17, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +3.3613331","Ionization mode":"+","Mass":"219.1114","Retention Time":"3.3613331","Score":"77.17","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.1186, 17044.06)(221.1247, 2564.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Citrus Red No.2 +1.3973333","Annotations":"Citrus Red No.2 [ C18 H16 N2 O3, overall=44.22, db=44.22, CAS ID=6358-53-8, KEGG ID=C19214, METLIN ID=72938 ]","CAS Number":"6358-53-8","ChEBI ID":"","Compound Name":"Citrus Red No.2 +1.3973333","Ionization mode":"+","Mass":"308.1138","Retention Time":"1.3973333","Score":"44.22","KEGG ID":"C19214","MS1 Composite Spectrum":"(331.1043, 7694.33)(326.1458, 4952.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cocaine","Annotations":"Cocaine [ C17 H21 N O4, overall=80.58, db=80.58, CAS ID=50-36-2, KEGG ID=C01416, METLIN ID=1903 ]","CAS Number":"50-36-2","ChEBI ID":"","Compound Name":"Cocaine","Ionization mode":"+","Mass":"320.1736","Retention Time":"4.67","Score":"80.58","KEGG ID":"C01416","MS1 Composite Spectrum":"(321.1809, 12975.92)(322.1858, 2816.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Copalliferol B","Annotations":"Copalliferol B [ C42 H32 O9, overall=59.39, db=59.39, CAS ID=104380-52-1, KEGG ID=C10252, METLIN ID=68200 ]","CAS Number":"104380-52-1","ChEBI ID":"","Compound Name":"Copalliferol B","Ionization mode":"-","Mass":"680.205","Retention Time":"6.963","Score":"59.39","KEGG ID":"C10252","MS1 Composite Spectrum":"(679.197, 2559.11)(680.2014, 1117.29)(681.1967, 1320.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H32 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cordycepin","Annotations":"Cordycepin [ C10 H13 N5 O3, overall=54.66, db=54.66, CAS ID=73-03-0, KEGG ID=C08431, METLIN ID=66970 ]","CAS Number":"73-03-0","ChEBI ID":"","Compound Name":"Cordycepin","Ionization mode":"+","Mass":"251.1025","Retention Time":"3.2159998","Score":"54.66","KEGG ID":"C08431","MS1 Composite Spectrum":"(252.1098, 16061.15)(253.1155, 2725.54)(254.1079, 3833.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Coroglaucigenin-3-o-alpha-L-rhamnopyranoside","Annotations":"Coroglaucigenin-3-o-alpha-L-rhamnopyranoside [ C29 H44 O9, overall=59.64, db=59.64, KEGG ID=C17524, METLIN ID=71756 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Coroglaucigenin-3-o-alpha-L-rhamnopyranoside","Ionization mode":"+","Mass":"553.3245","Retention Time":"5.9806666","Score":"59.64","KEGG ID":"C17524","MS1 Composite Spectrum":"(554.3324, 14728.34)(555.3344, 1843.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"CPA(18:1(9Z))","Annotations":"CPA(18:1(9Z)) [ C21 H39 O6 P, overall=59.38, db=59.38, Lipid ID=LMGP00000056, METLIN ID=75589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CPA(18:1(9Z))","Ionization mode":"+","Mass":"418.2514","Retention Time":"6.1680007","Score":"59.38","KEGG ID":"","MS1 Composite Spectrum":"(419.2588, 12467.38)(420.2627, 2674.57)(421.2629, 1930.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 O6 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP00000056"},{"Metabolite":"Crenatine A -7.0230002","Annotations":"Crenatine A [ C34 H40 N4 O4, overall=91.40, db=91.40, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ]","CAS Number":"52801-20-4","ChEBI ID":"","Compound Name":"Crenatine A -7.0230002","Ionization mode":"-","Mass":"568.3053","Retention Time":"7.0230002","Score":"91.4","KEGG ID":"C10002","MS1 Composite Spectrum":"(567.298, 14593.14)(568.3012, 5469.79)(569.3019, 2026.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H40 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclamin","Annotations":"Cyclamin [ C58 H94 O27, overall=84.32, db=84.32, CAS ID=23643-76-7, KEGG ID=C08938, METLIN ID=67286 ]","CAS Number":"23643-76-7","ChEBI ID":"","Compound Name":"Cyclamin","Ionization mode":"+","Mass":"1222.596","Retention Time":"9.083","Score":"84.32","KEGG ID":"C08938","MS1 Composite Spectrum":"(1223.6063, 12588.14)(1224.6097, 9559.77)(1225.6132, 4301.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H94 O27","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cycleanine","Annotations":"Cycleanine [ C38 H42 N2 O6, overall=54.53, db=54.53, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ]","CAS Number":"518-94-5","ChEBI ID":"","Compound Name":"Cycleanine","Ionization mode":"+","Mass":"622.3007","Retention Time":"7.873667","Score":"54.53","KEGG ID":"C17387","MS1 Composite Spectrum":"(645.2901, 4356.03)(646.2919, 1586.16)(623.3079, 22234.26)(624.3108, 8101.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H42 N2 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cycleanine +8.301","Annotations":"Cycleanine [ C38 H42 N2 O6, overall=75.32, db=75.32, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ]","CAS Number":"518-94-5","ChEBI ID":"","Compound Name":"Cycleanine +8.301","Ionization mode":"+","Mass":"622.2999","Retention Time":"8.301","Score":"75.32","KEGG ID":"C17387","MS1 Composite Spectrum":"(645.2879, 2554.3)(623.3073, 23094.97)(624.3098, 9573.7)(625.3161, 2435.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H42 N2 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cycluron","Annotations":"Cycluron [ C11 H22 N2 O, overall=84.37, db=84.37, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ]","CAS Number":"2163-69-1","ChEBI ID":"","Compound Name":"Cycluron","Ionization mode":"+","Mass":"215.2005","Retention Time":"1.5746666","Score":"84.37","KEGG ID":"C19109","MS1 Composite Spectrum":"(216.2078, 106323.49)(217.211, 13285.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cymoxanil -1.3706666","Annotations":"Cymoxanil [ C7 H10 N4 O3, overall=84.44, db=84.44, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ]","CAS Number":"57966-95-7","ChEBI ID":"","Compound Name":"Cymoxanil -1.3706666","Ionization mode":"-","Mass":"198.0752","Retention Time":"1.3706666","Score":"84.44","KEGG ID":"C18498","MS1 Composite Spectrum":"(197.0679, 26188.9)(198.0717, 2556.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Tyr","Annotations":"Cys Tyr [ C12 H16 N2 O4 S, overall=95.93, db=95.93, METLIN ID=23992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Tyr","Ionization mode":"-","Mass":"330.0879","Retention Time":"3.8773334","Score":"95.93","KEGG ID":"","MS1 Composite Spectrum":"(329.0803, 38351.93)(330.0835, 5587.71)(331.0807, 2294.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cytosine +1.3966666","Annotations":"Cytosine [ C4 H5 N3 O, overall=73.18, db=73.18, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ]","CAS Number":"71-30-7","ChEBI ID":"","Compound Name":"Cytosine +1.3966666","Ionization mode":"+","Mass":"111.0432","Retention Time":"1.3966666","Score":"73.18","KEGG ID":"C00380","MS1 Composite Spectrum":"(112.0505, 36776.57)(113.0573, 3350.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N3 O","Frequency":"3","HMP ID":"HMDB00630","LMP ID":""},{"Metabolite":"Cytosine +1.6193334","Annotations":"Cytosine [ C4 H5 N3 O, overall=36.91, db=36.91, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ]","CAS Number":"71-30-7","ChEBI ID":"","Compound Name":"Cytosine +1.6193334","Ionization mode":"+","Mass":"111.0433","Retention Time":"1.6193334","Score":"36.91","KEGG ID":"C00380","MS1 Composite Spectrum":"(112.0504, 17725.42)(113.0607, 4523.33)(240.1218, 3919.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N3 O","Frequency":"3","HMP ID":"HMDB00630","LMP ID":""},{"Metabolite":"D-?-Hydroxyglutaric acid","Annotations":"D-?-Hydroxyglutaric acid [ C5 H8 O5, overall=61.56, db=61.56, CAS ID=103404-90-6, METLIN ID=45075 ]","CAS Number":"103404-90-6","ChEBI ID":"","Compound Name":"D-?-Hydroxyglutaric acid","Ionization mode":"+","Mass":"148.0375","Retention Time":"11.926","Score":"61.56","KEGG ID":"","MS1 Composite Spectrum":"(149.0444, 7653.14)(297.0825, 19280.46)(298.0846, 5835.17)(299.0819, 3609.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"D-Alanyl-D-serine","Annotations":"D-Alanyl-D-serine [ C6 H12 N2 O4, overall=63.43, db=63.43, KEGG ID=C19719, METLIN ID=73316 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Alanyl-D-serine","Ionization mode":"+","Mass":"193.1067","Retention Time":"0.9353333","Score":"63.43","KEGG ID":"C19719","MS1 Composite Spectrum":"(194.1133, 11172.54)(195.1175, 3126.23)(196.1157, 3766.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Darlingine","Annotations":"Darlingine [ C13 H17 N O2, overall=47.37, db=47.37, CAS ID=58471-10-6, KEGG ID=C10857, METLIN ID=68635 ]","CAS Number":"58471-10-6","ChEBI ID":"","Compound Name":"Darlingine","Ionization mode":"+","Mass":"219.1264","Retention Time":"1.624","Score":"47.37","KEGG ID":"C10857","MS1 Composite Spectrum":"(242.1125, 4237.92)(237.1598, 8116.78)(238.1587, 2792.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"D-Camphorsulfonate","Annotations":"D-Camphorsulfonate [ C10 H16 O4 S, overall=33.04, db=33.04, CAS ID=3144-16-9, KEGG ID=D00612, METLIN ID=2955 ]","CAS Number":"3144-16-9","ChEBI ID":"","Compound Name":"D-Camphorsulfonate","Ionization mode":"+","Mass":"249.1056","Retention Time":"8.399333","Score":"33.04","KEGG ID":"D00612","MS1 Composite Spectrum":"(250.1129, 11146.64)(251.1219, 2082.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydronimodipine -10.912666","Annotations":"Dehydronimodipine [ C21 H24 N2 O7, overall=65.66, db=65.66, CAS ID=85677-93-6, METLIN ID=1543 ]","CAS Number":"85677-93-6","ChEBI ID":"","Compound Name":"Dehydronimodipine -10.912666","Ionization mode":"-","Mass":"462.1646","Retention Time":"10.912666","Score":"65.66","KEGG ID":"","MS1 Composite Spectrum":"(461.157, 2098.32)(462.161, 772.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N2 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Demethylsulochrin","Annotations":"Demethylsulochrin [ C16 H14 O7, overall=52.72, db=52.72, KEGG ID=C15504, METLIN ID=70951 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Demethylsulochrin","Ionization mode":"-","Mass":"318.0704","Retention Time":"1.0943333","Score":"52.72","KEGG ID":"C15504","MS1 Composite Spectrum":"(317.0635, 2061.9)(377.084, 4340.92)(378.089, 922.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"D-erythro-Sphingosine C-15","Annotations":"D-erythro-Sphingosine C-15 [ C15 H31 N O2, overall=60.58, db=60.58, CAS ID=86555-28-4, METLIN ID=64626 ]","CAS Number":"86555-28-4","ChEBI ID":"","Compound Name":"D-erythro-Sphingosine C-15","Ionization mode":"+","Mass":"257.2365","Retention Time":"11.016334","Score":"60.58","KEGG ID":"","MS1 Composite Spectrum":"(280.2267, 5759.01)(258.2436, 31217.92)(259.2459, 10273.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"desethyletomidate","Annotations":"desethyletomidate [ C12 H12 N2 O2, overall=87.39, db=87.39, CAS ID=7036-56-8, METLIN ID=2645 ]","CAS Number":"7036-56-8","ChEBI ID":"","Compound Name":"desethyletomidate","Ionization mode":"+","Mass":"233.1175","Retention Time":"4.1946664","Score":"87.39","KEGG ID":"","MS1 Composite Spectrum":"(234.1248, 34881.53)(235.128, 4551.79)(236.1343, 1447.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyl fluvoxamine","Annotations":"Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=50.02, db=50.02, CAS ID=192876-02-1, METLIN ID=85030 ]","CAS Number":"192876-02-1","ChEBI ID":"","Compound Name":"Desmethyl fluvoxamine","Ionization mode":"+","Mass":"304.143","Retention Time":"3.8079998","Score":"50.02","KEGG ID":"","MS1 Composite Spectrum":"(305.1503, 4899.38)(306.1437, 2433.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 F3 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldescarbamoylnovobiocin","Annotations":"Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=49.35, db=49.35, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyldescarbamoylnovobiocin","Ionization mode":"-","Mass":"555.2094","Retention Time":"7.4676666","Score":"49.35","KEGG ID":"C12475","MS1 Composite Spectrum":"(554.2022, 3145.49)(555.2023, 1605.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H33 N O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylloperamide","Annotations":"Desmethylloperamide [ C28 H31 Cl N2 O2, overall=56.49, db=56.49, CAS ID=66164-07-6, METLIN ID=1017 ]","CAS Number":"66164-07-6","ChEBI ID":"","Compound Name":"Desmethylloperamide","Ionization mode":"-","Mass":"462.2051","Retention Time":"7.767","Score":"56.49","KEGG ID":"","MS1 Composite Spectrum":"(461.1981, 1329.24)(507.2032, 7182.06)(508.2069, 2353.33)(509.2092, 718.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H31 Cl N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylondansetron","Annotations":"Desmethylondansetron [ C17 H17 N3 O, overall=73.01, db=73.01, CAS ID=99614-14-9, METLIN ID=1647 ]","CAS Number":"99614-14-9","ChEBI ID":"","Compound Name":"Desmethylondansetron","Ionization mode":"+","Mass":"296.1637","Retention Time":"9.2109995","Score":"73.01","KEGG ID":"","MS1 Composite Spectrum":"(279.1565, 1024.0)(297.171, 71755.88)(298.1779, 16739.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylpirenzepine +6.389","Annotations":"Desmethylpirenzepine [ C18 H19 N5 O2, overall=68.33, db=68.33, CAS ID=63257-31-8, METLIN ID=1975 ]","CAS Number":"63257-31-8","ChEBI ID":"","Compound Name":"Desmethylpirenzepine +6.389","Ionization mode":"+","Mass":"337.1532","Retention Time":"6.389","Score":"68.33","KEGG ID":"","MS1 Composite Spectrum":"(360.1432, 2007.34)(338.1603, 7154.46)(339.1701, 1952.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"D-Galacturonolactone","Annotations":"D-Galacturonolactone [ C6 H8 O6, overall=47.62, db=47.62, KEGG ID=C06430, METLIN ID=66399 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Galacturonolactone","Ionization mode":"-","Mass":"88.0161","Retention Time":"0.928","Score":"47.62","KEGG ID":"C06430","MS1 Composite Spectrum":"(175.0248, 15093.95)(87.009, 6373.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"D-Glutamine","Annotations":"D-Glutamine [ C5 H10 N2 O3, overall=47.15, db=47.15, CAS ID=5959-95-5, KEGG ID=C00819, METLIN ID=63630 ]","CAS Number":"5959-95-5","ChEBI ID":"","Compound Name":"D-Glutamine","Ionization mode":"+","Mass":"146.0696","Retention Time":"1.6573334","Score":"47.15","KEGG ID":"C00819","MS1 Composite Spectrum":"(169.0591, 4068.91)(147.0767, 8722.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dibenzo[e,l]pyrene","Annotations":"Dibenzo[e,l]pyrene [ C24 H14, overall=47.60, db=47.60, CAS ID=192-51-8, KEGG ID=C19394, METLIN ID=73097 ]","CAS Number":"192-51-8","ChEBI ID":"","Compound Name":"Dibenzo[e,l]pyrene","Ionization mode":"+","Mass":"302.1119","Retention Time":"0.99799997","Score":"47.6","KEGG ID":"C19394","MS1 Composite Spectrum":"(303.1169, 5743.48)(320.1457, 4499.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H14","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"DIBOA +3.701","Annotations":"DIBOA [ C8 H7 N O4, overall=79.75, db=79.75, CAS ID=17359-54-5, KEGG ID=C15770, METLIN ID=64531 ]","CAS Number":"17359-54-5","ChEBI ID":"","Compound Name":"DIBOA +3.701","Ionization mode":"+","Mass":"181.0386","Retention Time":"3.701","Score":"79.75","KEGG ID":"C15770","MS1 Composite Spectrum":"(182.0454, 5337.77)(199.0726, 17963.65)(200.0751, 1796.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=82.52, db=82.52, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate","Ionization mode":"+","Mass":"202.085","Retention Time":"1.6153334","Score":"82.52","KEGG ID":"C04067","MS1 Composite Spectrum":"(203.0923, 36247.97)(204.0906, 5526.75)(205.0975, 1370.33)(220.1177, 1297.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylcarbamazine","Annotations":"Diethylcarbamazine [ C10 H21 N3 O, overall=85.48, db=85.48, CAS ID=90-89-1, KEGG ID=C07968, METLIN ID=2004 ]","CAS Number":"90-89-1","ChEBI ID":"","Compound Name":"Diethylcarbamazine","Ionization mode":"+","Mass":"199.1689","Retention Time":"1.0493333","Score":"85.48","KEGG ID":"C07968","MS1 Composite Spectrum":"(200.1762, 14702.03)(201.1795, 1987.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +1.6293334","Annotations":"Diethylene glycol [ C4 H10 O3, overall=87.58, db=87.58, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +1.6293334","Ionization mode":"+","Mass":"123.0894","Retention Time":"1.6293334","Score":"87.58","KEGG ID":"C14689","MS1 Composite Spectrum":"(124.0967, 92618.55)(125.0994, 4991.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"digitogenin","Annotations":"digitogenin [ C27 H44 O5, overall=73.76, db=73.76, Lipid ID=LMST01080004, KEGG ID=C08896, METLIN ID=57755 ]","CAS Number":"","ChEBI ID":"","Compound Name":"digitogenin","Ionization mode":"-","Mass":"448.3169","Retention Time":"10.014667","Score":"73.76","KEGG ID":"C08896","MS1 Composite Spectrum":"(447.3097, 5648.49)(448.3134, 1627.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O5","Frequency":"3","HMP ID":"","LMP ID":"LMST01080004"},{"Metabolite":"Dihydrolysergic acid amide -8.835","Annotations":"Dihydrolysergic acid amide [ C16 H19 N3 O, overall=58.78, db=58.78, CAS ID=2410-19-7, METLIN ID=2260 ]","CAS Number":"2410-19-7","ChEBI ID":"","Compound Name":"Dihydrolysergic acid amide -8.835","Ionization mode":"-","Mass":"329.175","Retention Time":"8.835","Score":"58.78","KEGG ID":"","MS1 Composite Spectrum":"(328.1677, 2739.7)(329.1716, 1130.09)(330.1652, 1265.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydromacarpine","Annotations":"Dihydromacarpine [ C22 H19 N O6, overall=77.09, db=77.09, CAS ID=77785-12-7, KEGG ID=C05316, METLIN ID=64389 ]","CAS Number":"77785-12-7","ChEBI ID":"","Compound Name":"Dihydromacarpine","Ionization mode":"-","Mass":"453.1413","Retention Time":"7.352333","Score":"77.09","KEGG ID":"C05316","MS1 Composite Spectrum":"(452.134, 6137.25)(453.1379, 1374.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H19 N O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +3.8596668","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=66.63, db=66.63, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +3.8596668","Ionization mode":"+","Mass":"324.169","Retention Time":"3.8596668","Score":"66.63","KEGG ID":"","MS1 Composite Spectrum":"(325.1766, 7669.58)(326.1766, 2048.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +5.799","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.00, db=83.00, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +5.799","Ionization mode":"+","Mass":"324.1689","Retention Time":"5.799","Score":"83","KEGG ID":"","MS1 Composite Spectrum":"(347.1587, 6784.78)(348.1629, 1964.61)(671.3274, 3204.46)(672.3282, 1296.13)(325.1761, 43044.83)(326.1805, 7394.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diisobutyl phthalate +10.996666","Annotations":"Diisobutyl phthalate [ C16 H22 O4, overall=46.63, db=46.63, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ]","CAS Number":"84-69-5","ChEBI ID":"","Compound Name":"Diisobutyl phthalate +10.996666","Ionization mode":"+","Mass":"278.1518","Retention Time":"10.996666","Score":"46.63","KEGG ID":"C15205","MS1 Composite Spectrum":"(301.1419, 1934.08)(279.1596, 3657.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diisobutyl phthalate -8.981","Annotations":"Diisobutyl phthalate [ C16 H22 O4, overall=79.19, db=79.19, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ]","CAS Number":"84-69-5","ChEBI ID":"","Compound Name":"Diisobutyl phthalate -8.981","Ionization mode":"-","Mass":"278.1514","Retention Time":"8.981","Score":"79.19","KEGG ID":"C15205","MS1 Composite Spectrum":"(277.1441, 4857.28)(278.1473, 1108.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diisopropyl phosphate +1.3920001","Annotations":"Diisopropyl phosphate [ C6 H15 O4 P, overall=46.18, db=46.18, KEGG ID=C03113, METLIN ID=65908 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diisopropyl phosphate +1.3920001","Ionization mode":"+","Mass":"182.0706","Retention Time":"1.3920001","Score":"46.18","KEGG ID":"C03113","MS1 Composite Spectrum":"(183.0786, 5002.36)(382.1737, 2117.91)(365.1579, 1973.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 O4 P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dillenetin 3,7-diglucoside","Annotations":"Dillenetin 3,7-diglucoside [ C29 H34 O17, overall=47.32, db=47.32, Lipid ID=LMPK12110610, METLIN ID=49040 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dillenetin 3,7-diglucoside","Ionization mode":"+","Mass":"671.2097","Retention Time":"13.6536665","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(672.2137, 3204.71)(673.2112, 1779.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O17","Frequency":"3","HMP ID":"","LMP ID":"LMPK12110610"},{"Metabolite":"Dimepiperate","Annotations":"Dimepiperate [ C15 H21 N O S, overall=48.73, db=48.73, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ]","CAS Number":"61432-55-1","ChEBI ID":"","Compound Name":"Dimepiperate","Ionization mode":"+","Mass":"263.1375","Retention Time":"1.3946667","Score":"48.73","KEGG ID":"C14571","MS1 Composite Spectrum":"(264.1448, 19917.76)(265.1442, 3282.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dinex","Annotations":"Dinex [ C12 H14 N2 O5, overall=45.46, db=45.46, CAS ID=131-89-5, KEGG ID=C19038, METLIN ID=72789 ]","CAS Number":"131-89-5","ChEBI ID":"","Compound Name":"Dinex","Ionization mode":"+","Mass":"266.0913","Retention Time":"3.1856668","Score":"45.46","KEGG ID":"C19038","MS1 Composite Spectrum":"(267.0983, 11839.3)(284.1267, 4738.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +8.842","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=90.67, db=90.67, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +8.842","Ionization mode":"+","Mass":"588.2948","Retention Time":"8.842","Score":"90.67","KEGG ID":"C19704","MS1 Composite Spectrum":"(611.2839, 1901.64)(589.3021, 15065.78)(590.3051, 6452.37)(591.3142, 1240.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dioxacarb +4.9673333","Annotations":"Dioxacarb [ C11 H13 N O4, overall=44.36, db=44.36, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb +4.9673333","Ionization mode":"+","Mass":"223.0852","Retention Time":"4.9673333","Score":"44.36","KEGG ID":"C18953","MS1 Composite Spectrum":"(206.0816, 3714.5)(246.0742, 19891.19)(247.0781, 3358.51)(224.0926, 29206.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylcarbazide +9.112","Annotations":"Diphenylcarbazide [ C13 H14 N4 O, overall=44.04, db=44.04, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ]","CAS Number":"140-22-7","ChEBI ID":"","Compound Name":"Diphenylcarbazide +9.112","Ionization mode":"+","Mass":"242.1155","Retention Time":"9.112","Score":"44.04","KEGG ID":"C11232","MS1 Composite Spectrum":"(225.1117, 1788.63)(243.1231, 2670.43)(260.1504, 1873.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Discadenine +5.326","Annotations":"Discadenine [ C14 H20 N6 O2, overall=46.41, db=46.41, CAS ID=69832-12-8, KEGG ID=C01804, METLIN ID=64088 ]","CAS Number":"69832-12-8","ChEBI ID":"","Compound Name":"Discadenine +5.326","Ionization mode":"+","Mass":"321.1939","Retention Time":"5.326","Score":"46.41","KEGG ID":"C01804","MS1 Composite Spectrum":"(322.2012, 8791.33)(323.1996, 4718.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N6 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diterpenoid EF-D","Annotations":"Diterpenoid EF-D [ C27 H38 O7, overall=75.51, db=75.51, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ]","CAS Number":"25090-73-7","ChEBI ID":"","Compound Name":"Diterpenoid EF-D","Ionization mode":"-","Mass":"474.258","Retention Time":"8.396667","Score":"75.51","KEGG ID":"C09086","MS1 Composite Spectrum":"(473.2507, 13194.99)(474.2537, 4114.34)(475.2589, 904.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dl-tetrahydropalmatine","Annotations":"Dl-tetrahydropalmatine [ C21 H25 N O4, overall=59.26, db=59.26, CAS ID=2934-97-6, METLIN ID=84992 ]","CAS Number":"2934-97-6","ChEBI ID":"","Compound Name":"Dl-tetrahydropalmatine","Ionization mode":"+","Mass":"355.1786","Retention Time":"5.0463333","Score":"59.26","KEGG ID":"","MS1 Composite Spectrum":"(356.1858, 5471.34)(357.1906, 2258.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid","Annotations":"D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid [ C73 H122 O21 P2, overall=67.87, db=67.87, KEGG ID=C04724, METLIN ID=66249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid","Ionization mode":"-","Mass":"1442.8069","Retention Time":"6.378","Score":"67.87","KEGG ID":"C04724","MS1 Composite Spectrum":"(1441.8005, 2008.02)(1442.8046, 1431.17)(1443.8073, 670.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C73 H122 O21 P2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"D-Phe-Pro-Arg-CH2Cl +9.233666","Annotations":"D-Phe-Pro-Arg-CH2Cl [ C21 H31 Cl N6 O3, overall=57.29, db=57.29, KEGG ID=C02828, METLIN ID=65847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phe-Pro-Arg-CH2Cl +9.233666","Ionization mode":"+","Mass":"467.2419","Retention Time":"9.233666","Score":"57.29","KEGG ID":"C02828","MS1 Composite Spectrum":"(468.2492, 10091.4)(469.2526, 3246.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 Cl N6 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"D-Thevetose","Annotations":"D-Thevetose [ C7 H14 O5, overall=53.21, db=53.21, KEGG ID=C16287, METLIN ID=71174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Thevetose","Ionization mode":"+","Mass":"178.0853","Retention Time":"3.887","Score":"53.21","KEGG ID":"C16287","MS1 Composite Spectrum":"(179.0931, 5718.71)(196.1186, 8066.32)(197.1184, 1938.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dulcin","Annotations":"Dulcin [ C9 H12 N2 O2, overall=27.94, db=27.94, CAS ID=150-69-6, KEGG ID=C19415, METLIN ID=73118 ]","CAS Number":"150-69-6","ChEBI ID":"","Compound Name":"Dulcin","Ionization mode":"+","Mass":"180.0927","Retention Time":"1.6279999","Score":"27.94","KEGG ID":"C19415","MS1 Composite Spectrum":"(383.1698, 2108.23)(181.099, 2533.1)(198.122, 2219.74)(361.1915, 3027.69)(362.1884, 1576.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"E-64c","Annotations":"E-64c [ C15 H26 N2 O5, overall=81.35, db=81.35, CAS ID=76684-89-4, METLIN ID=44982 ]","CAS Number":"76684-89-4","ChEBI ID":"","Compound Name":"E-64c","Ionization mode":"+","Mass":"314.184","Retention Time":"3.8416665","Score":"81.35","KEGG ID":"","MS1 Composite Spectrum":"(315.1914, 11541.85)(316.1931, 2291.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ellagic acid","Annotations":"Ellagic acid [ C14 H6 O8, overall=60.22, db=60.22, CAS ID=476-66-4, KEGG ID=C10788, METLIN ID=3430, HMP ID=HMDB02899 ]","CAS Number":"476-66-4","ChEBI ID":"","Compound Name":"Ellagic acid","Ionization mode":"-","Mass":"348.0114","Retention Time":"4.025","Score":"60.22","KEGG ID":"C10788","MS1 Composite Spectrum":"(347.0042, 4748.11)(348.0057, 1046.61)(349.0024, 732.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H6 O8","Frequency":"3","HMP ID":"HMDB02899","LMP ID":""},{"Metabolite":"emedastine","Annotations":"emedastine [ C17 H26 N4 O, overall=82.55, db=82.55, CAS ID=, KEGG ID=C07785, METLIN ID=4008 ]","CAS Number":"","ChEBI ID":"","Compound Name":"emedastine","Ionization mode":"+","Mass":"302.2097","Retention Time":"7.986666","Score":"82.55","KEGG ID":"C07785","MS1 Composite Spectrum":"(325.1989, 18476.7)(326.2029, 3913.14)(303.2172, 10076.37)(304.219, 3076.41)(320.2432, 7331.96)(321.2461, 1602.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal -1.6163334","Annotations":"Endothal [ C8 H10 O5, overall=51.14, db=51.14, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -1.6163334","Ionization mode":"-","Mass":"186.0531","Retention Time":"1.6163334","Score":"51.14","KEGG ID":"C18724","MS1 Composite Spectrum":"(371.097, 1073.84)(431.1185, 2728.98)(432.1291, 761.34)(433.1281, 850.52)(185.0471, 1506.21)(245.0673, 1679.78)(231.0516, 1561.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal -5.164","Annotations":"Endothal [ C8 H10 O5, overall=79.67, db=79.67, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -5.164","Ionization mode":"-","Mass":"232.0583","Retention Time":"5.164","Score":"79.67","KEGG ID":"C18724","MS1 Composite Spectrum":"(463.1082, 3651.77)(464.1132, 1160.98)(231.0514, 8132.05)(232.0533, 477.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Entacapone -4.6489997","Annotations":"Entacapone [ C15 H16 N2 O5, overall=75.80, db=75.80, CAS ID=130929-57-6, KEGG ID=C07943, METLIN ID=62873, HMP ID=HMDB12226 ]","CAS Number":"130929-57-6","ChEBI ID":"","Compound Name":"Entacapone -4.6489997","Ionization mode":"-","Mass":"364.1258","Retention Time":"4.6489997","Score":"75.8","KEGG ID":"C07943","MS1 Composite Spectrum":"(363.1185, 6749.68)(364.1219, 1579.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 N2 O5","Frequency":"3","HMP ID":"HMDB12226","LMP ID":""},{"Metabolite":"Epibatidine","Annotations":"Epibatidine [ C11 H13 Cl N2, overall=47.32, db=47.32, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ]","CAS Number":"140111-52-0","ChEBI ID":"","Compound Name":"Epibatidine","Ionization mode":"+","Mass":"203.12","Retention Time":"1.3990002","Score":"47.32","KEGG ID":"C11690","MS1 Composite Spectrum":"(226.1103, 12954.93)(204.1228, 11410.16)(205.1207, 1973.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 Cl N2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"epsilon-Rhodomycin T","Annotations":"epsilon-Rhodomycin T [ C30 H35 N O11, overall=73.78, db=73.78, KEGG ID=C18640, METLIN ID=72429 ]","CAS Number":"","ChEBI ID":"","Compound Name":"epsilon-Rhodomycin T","Ionization mode":"+","Mass":"602.2475","Retention Time":"3.4813335","Score":"73.78","KEGG ID":"C18640","MS1 Composite Spectrum":"(603.2548, 5328.37)(604.2598, 1716.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H35 N O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Erythromycin estolate","Annotations":"Erythromycin estolate [ C40 H71 N O14, overall=47.16, db=47.16, Lipid ID=LMPK04000015, KEGG ID=C08031, METLIN ID=46764 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erythromycin estolate","Ionization mode":"+","Mass":"772.4643","Retention Time":"0.90300006","Score":"47.16","KEGG ID":"C08031","MS1 Composite Spectrum":"(795.4577, 12016.78)(790.4941, 12584.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H71 N O14","Frequency":"3","HMP ID":"","LMP ID":"LMPK04000015"},{"Metabolite":"Estradiol-17-phenylpropionate +6.5553336","Annotations":"Estradiol-17-phenylpropionate [ C27 H32 O3, overall=52.18, db=52.18, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ]","CAS Number":"26443-03-8","ChEBI ID":"","Compound Name":"Estradiol-17-phenylpropionate +6.5553336","Ionization mode":"+","Mass":"404.2346","Retention Time":"6.5553336","Score":"52.18","KEGG ID":"C14645","MS1 Composite Spectrum":"(422.2676, 3217.01)(826.5026, 9188.87)(827.5042, 4071.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ethopropazine","Annotations":"Ethopropazine [ C19 H24 N2 S, overall=59.88, db=59.88, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ]","CAS Number":"1094-08-2","ChEBI ID":"","Compound Name":"Ethopropazine","Ionization mode":"+","Mass":"312.169","Retention Time":"3.9626667","Score":"59.88","KEGG ID":"D03276","MS1 Composite Spectrum":"(313.176, 8360.6)(314.1747, 2299.86)(315.1688, 1558.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate +6.558","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=58.76, db=58.76, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ]","CAS Number":"52304-36-6","ChEBI ID":"","Compound Name":"Ethyl 3-(N-butylacetamido)propionate +6.558","Ionization mode":"+","Mass":"198.1271","Retention Time":"6.558","Score":"58.76","KEGG ID":"C18830","MS1 Composite Spectrum":"(221.1188, 1485.08)(199.134, 3796.38)(216.1599, 6961.61)(217.1595, 1667.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl isobutyl ketone","Annotations":"Ethyl isobutyl ketone [ C7 H14 O, overall=85.97, db=85.97, CAS ID=623-56-3, METLIN ID=58329, HMP ID=HMDB05841 ]","CAS Number":"623-56-3","ChEBI ID":"","Compound Name":"Ethyl isobutyl ketone","Ionization mode":"+","Mass":"131.131","Retention Time":"1.132","Score":"85.97","KEGG ID":"","MS1 Composite Spectrum":"(132.1383, 34039.08)(133.142, 2037.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O","Frequency":"3","HMP ID":"HMDB05841","LMP ID":""},{"Metabolite":"Ethyl syringate","Annotations":"Ethyl syringate [ C11 H14 O5, overall=80.10, db=80.10, CAS ID=3943-80-4, METLIN ID=84963 ]","CAS Number":"3943-80-4","ChEBI ID":"","Compound Name":"Ethyl syringate","Ionization mode":"-","Mass":"226.0844","Retention Time":"3.6143334","Score":"80.1","KEGG ID":"","MS1 Composite Spectrum":"(225.0771, 6503.27)(226.0802, 1114.1)(271.0847, 835.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-L-NIO","Annotations":"Ethyl-L-NIO [ C9 H19 N3 O2, overall=47.19, db=47.19, CAS ID=150403-97-7, METLIN ID=45488 ]","CAS Number":"150403-97-7","ChEBI ID":"","Compound Name":"Ethyl-L-NIO","Ionization mode":"+","Mass":"184.1188","Retention Time":"1.3976666","Score":"47.19","KEGG ID":"","MS1 Composite Spectrum":"(167.1183, 1972.06)(185.127, 2878.01)(202.1553, 3530.68)(369.2459, 3292.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Euglobal-Ia1","Annotations":"Euglobal-Ia1 [ C23 H30 O5, overall=64.68, db=64.68, CAS ID=77844-93-0, KEGG ID=C09927, METLIN ID=68017 ]","CAS Number":"77844-93-0","ChEBI ID":"","Compound Name":"Euglobal-Ia1","Ionization mode":"+","Mass":"408.1903","Retention Time":"3.6763334","Score":"64.68","KEGG ID":"C09927","MS1 Composite Spectrum":"(409.1976, 5280.22)(410.2006, 1977.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"F4-Neuroprostane (7-series)","Annotations":"F4-Neuroprostane (7-series) [ C22 H34 O5, overall=55.54, db=55.54, KEGG ID=C13819, METLIN ID=69717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"F4-Neuroprostane (7-series)","Ionization mode":"+","Mass":"378.242","Retention Time":"5.9216666","Score":"55.54","KEGG ID":"C13819","MS1 Composite Spectrum":"(379.2497, 160679.05)(380.2524, 16060.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Famciclovir +1.2853333","Annotations":"Famciclovir [ C14 H19 N5 O4, overall=79.51, db=79.51, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ]","CAS Number":"104227-87-4","ChEBI ID":"","Compound Name":"Famciclovir +1.2853333","Ionization mode":"+","Mass":"321.1425","Retention Time":"1.2853333","Score":"79.51","KEGG ID":"C06993","MS1 Composite Spectrum":"(322.1498, 19933.64)(323.1539, 2909.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N5 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Fensulfothion","Annotations":"Fensulfothion [ C11 H17 O4 P S2, overall=94.69, db=94.69, CAS ID=115-90-2, KEGG ID=C14510, METLIN ID=70114 ]","CAS Number":"115-90-2","ChEBI ID":"","Compound Name":"Fensulfothion","Ionization mode":"+","Mass":"308.03","Retention Time":"4.068","Score":"94.69","KEGG ID":"C14510","MS1 Composite Spectrum":"(309.0373, 17870.63)(310.0408, 2391.4)(311.0375, 1933.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 O4 P S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Feruloylputrescine","Annotations":"Feruloylputrescine [ C14 H20 N2 O3, overall=68.87, db=68.87, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ]","CAS Number":"501-13-3","ChEBI ID":"","Compound Name":"Feruloylputrescine","Ionization mode":"+","Mass":"264.1475","Retention Time":"4.4483333","Score":"68.87","KEGG ID":"C10497","MS1 Composite Spectrum":"(265.1549, 10402.63)(266.1583, 2819.15)(282.1797, 1860.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"FK-409","Annotations":"FK-409 [ C8 H13 N3 O4, overall=47.62, db=47.62, CAS ID=138472-01-2, METLIN ID=62986 ]","CAS Number":"138472-01-2","ChEBI ID":"","Compound Name":"FK-409","Ionization mode":"+","Mass":"215.0911","Retention Time":"1.3743334","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(238.0739, 2706.11)(216.0979, 8176.71)(448.1994, 1194.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Flavokawin A","Annotations":"Flavokawin A [ C18 H20 O5, overall=26.51, db=26.51, Lipid ID=LMPK12120550, METLIN ID=52352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flavokawin A","Ionization mode":"+","Mass":"316.1281","Retention Time":"3.1583335","Score":"26.51","KEGG ID":"","MS1 Composite Spectrum":"(299.1249, 5837.02)(339.1175, 4391.35)(317.1368, 1591.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5","Frequency":"3","HMP ID":"","LMP ID":"LMPK12120550"},{"Metabolite":"Flufenoxuron","Annotations":"Flufenoxuron [ C21 H11 Cl F6 N2 O3, overall=55.60, db=55.60, CAS ID=101463-69-8, KEGG ID=C18430, METLIN ID=72237 ]","CAS Number":"101463-69-8","ChEBI ID":"","Compound Name":"Flufenoxuron","Ionization mode":"-","Mass":"488.0376","Retention Time":"6.457334","Score":"55.6","KEGG ID":"C18430","MS1 Composite Spectrum":"(487.0304, 3437.47)(488.0317, 934.46)(489.04, 1079.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H11 Cl F6 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol-O-glucuronide +3.2253335","Annotations":"Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=85.50, db=85.50, CAS ID=, METLIN ID=2773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol-O-glucuronide +3.2253335","Ionization mode":"+","Mass":"642.2348","Retention Time":"3.2253335","Score":"85.5","KEGG ID":"","MS1 Composite Spectrum":"(643.2421, 28053.66)(644.2461, 8169.62)(645.249, 2880.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 F3 N3 O7 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol-O-glucuronide +3.6863334","Annotations":"Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=66.63, db=66.63, CAS ID=, METLIN ID=2773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol-O-glucuronide +3.6863334","Ionization mode":"+","Mass":"642.2342","Retention Time":"3.6863334","Score":"66.63","KEGG ID":"","MS1 Composite Spectrum":"(643.2415, 9455.13)(644.2451, 2482.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 F3 N3 O7 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol-O-glucuronide +3.735","Annotations":"Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=65.40, db=65.40, CAS ID=, METLIN ID=2773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol-O-glucuronide +3.735","Ionization mode":"+","Mass":"642.2339","Retention Time":"3.735","Score":"65.4","KEGG ID":"","MS1 Composite Spectrum":"(643.2411, 11472.68)(644.2462, 3444.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 F3 N3 O7 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Flutriafol +3.6463335","Annotations":"Flutriafol [ C16 H13 F2 N3 O, overall=92.47, db=92.47, CAS ID=76674-21-0, KEGG ID=C18734, METLIN ID=72509 ]","CAS Number":"76674-21-0","ChEBI ID":"","Compound Name":"Flutriafol +3.6463335","Ionization mode":"+","Mass":"318.1296","Retention Time":"3.6463335","Score":"92.47","KEGG ID":"C18734","MS1 Composite Spectrum":"(319.1369, 75432.22)(320.1404, 11592.74)(321.1435, 3440.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 F2 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Fortimicin KK1","Annotations":"Fortimicin KK1 [ C14 H30 N4 O7, overall=53.64, db=53.64, KEGG ID=C17974, METLIN ID=71970 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fortimicin KK1","Ionization mode":"+","Mass":"388.1953","Retention Time":"3.9683332","Score":"53.64","KEGG ID":"C17974","MS1 Composite Spectrum":"(389.2026, 5105.52)(390.1987, 1674.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 N4 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Fulvine +4.406","Annotations":"Fulvine [ C16 H23 N O5, overall=60.17, db=60.17, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ]","CAS Number":"6029-87-4","ChEBI ID":"","Compound Name":"Fulvine +4.406","Ionization mode":"+","Mass":"326.1864","Retention Time":"4.406","Score":"60.17","KEGG ID":"C10304","MS1 Composite Spectrum":"(349.1759, 6461.55)(350.1794, 1954.79)(327.1906, 8974.6)(328.1921, 2706.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline +1.6220001","Annotations":"Furafylline [ C12 H12 N4 O3, overall=60.38, db=60.38, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline +1.6220001","Ionization mode":"+","Mass":"260.088","Retention Time":"1.6220001","Score":"60.38","KEGG ID":"","MS1 Composite Spectrum":"(261.0952, 49455.53)(262.0992, 6342.92)(278.1261, 1702.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural +1.401","Annotations":"Furfural [ C5 H4 O2, overall=85.97, db=85.97, CAS ID=98-01-1, KEGG ID=C14279, METLIN ID=69936 ]","CAS Number":"98-01-1","ChEBI ID":"","Compound Name":"Furfural +1.401","Ionization mode":"+","Mass":"96.0214","Retention Time":"1.401","Score":"85.97","KEGG ID":"C14279","MS1 Composite Spectrum":"(97.0287, 53908.24)(98.0319, 3980.72)(114.0561, 2851.68)(210.0784, 3373.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal +6.207333","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=84.35, db=84.35, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal +6.207333","Ionization mode":"+","Mass":"170.095","Retention Time":"6.207333","Score":"84.35","KEGG ID":"C14280","MS1 Composite Spectrum":"(171.1022, 18111.15)(172.1051, 2099.86)(358.2212, 2118.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Furmecyclox","Annotations":"Furmecyclox [ C14 H21 N O3, overall=74.59, db=74.59, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ]","CAS Number":"60568-05-0","ChEBI ID":"","Compound Name":"Furmecyclox","Ionization mode":"-","Mass":"251.1513","Retention Time":"12.024999","Score":"74.59","KEGG ID":"C18912","MS1 Composite Spectrum":"(250.1441, 3557.28)(251.1477, 810.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine","Annotations":"Gabaculine [ C7 H9 N O2, overall=25.36, db=25.36, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine","Ionization mode":"+","Mass":"139.0611","Retention Time":"1.0316666","Score":"25.36","KEGG ID":"C12110","MS1 Composite Spectrum":"(140.0684, 45777.15)(157.0953, 2479.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +1.2533334","Annotations":"Gabaculine [ C7 H9 N O2, overall=84.88, db=84.88, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +1.2533334","Ionization mode":"+","Mass":"117.0817","Retention Time":"1.2533334","Score":"84.88","KEGG ID":"C12110","MS1 Composite Spectrum":"(140.0709, 51927.13)(141.0743, 2880.87)(257.1485, 4758.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gal?1-3GlcNAc?-Sp","Annotations":"Gal?1-3GlcNAc?-Sp [ C16 H28 N4 O11, overall=62.59, db=62.59, CAS ID=639459-69-1, METLIN ID=3606 ]","CAS Number":"639459-69-1","ChEBI ID":"","Compound Name":"Gal?1-3GlcNAc?-Sp","Ionization mode":"-","Mass":"498.1824","Retention Time":"7.182667","Score":"62.59","KEGG ID":"","MS1 Composite Spectrum":"(497.1751, 4268.71)(498.1791, 1447.29)(499.1733, 1932.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ganglioside GM3 (d18:0/22:1(13Z))","Annotations":"Ganglioside GM3 (d18:0/22:1(13Z)) [ C63 H116 N2 O21, overall=59.57, db=59.57, METLIN ID=62623, HMP ID=HMDB11921 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ganglioside GM3 (d18:0/22:1(13Z))","Ionization mode":"-","Mass":"1236.8103","Retention Time":"10.586333","Score":"59.57","KEGG ID":"","MS1 Composite Spectrum":"(1235.8055, 2862.08)(1236.8109, 2331.6)(1237.8132, 1274.12)(1281.8042, 1526.07)(1282.8064, 930.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C63 H116 N2 O21","Frequency":"3","HMP ID":"HMDB11921","LMP ID":""},{"Metabolite":"Gatifloxacin +1.6273333","Annotations":"Gatifloxacin [ C19 H22 F N3 O4, overall=43.65, db=43.65, CAS ID=160738-57-8, KEGG ID=C07661, METLIN ID=43873 ]","CAS Number":"160738-57-8","ChEBI ID":"","Compound Name":"Gatifloxacin +1.6273333","Ionization mode":"+","Mass":"353.1707","Retention Time":"1.6273333","Score":"43.65","KEGG ID":"C07661","MS1 Composite Spectrum":"(376.1655, 3227.92)(354.1786, 3205.34)(355.1714, 1802.92)(356.1713, 2201.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 F N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin C1a +4.907","Annotations":"Gentamicin C1a [ C19 H39 N5 O7, overall=82.20, db=82.20, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ]","CAS Number":"26098-04-4","ChEBI ID":"","Compound Name":"Gentamicin C1a +4.907","Ionization mode":"+","Mass":"471.2674","Retention Time":"4.907","Score":"82.2","KEGG ID":"C00908","MS1 Composite Spectrum":"(472.2747, 14790.56)(473.2782, 3335.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin X2","Annotations":"Gentamicin X2 [ C19 H38 N4 O10, overall=61.60, db=61.60, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ]","CAS Number":"36889-17-5","ChEBI ID":"","Compound Name":"Gentamicin X2","Ionization mode":"-","Mass":"528.266","Retention Time":"9.232667","Score":"61.6","KEGG ID":"C17702","MS1 Composite Spectrum":"(527.2587, 4611.86)(528.2619, 1599.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N4 O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gestrinone","Annotations":"Gestrinone [ C21 H24 O2, overall=63.98, db=63.98, CAS ID=16320-04-0, METLIN ID=3087 ]","CAS Number":"16320-04-0","ChEBI ID":"","Compound Name":"Gestrinone","Ionization mode":"+","Mass":"308.1805","Retention Time":"10.401334","Score":"63.98","KEGG ID":"","MS1 Composite Spectrum":"(309.1878, 17753.8)(310.1889, 3346.89)(311.185, 1316.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A44","Annotations":"Gibberellin A44 [ C20 H26 O5, overall=61.09, db=61.09, KEGG ID=C12308, METLIN ID=41242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A44","Ionization mode":"+","Mass":"368.1589","Retention Time":"3.0866668","Score":"61.09","KEGG ID":"C12308","MS1 Composite Spectrum":"(369.1662, 5772.58)(370.1677, 2090.72)(371.1777, 1153.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"GlcCer(d18:2/20:0) +0.9026666","Annotations":"GlcCer(d18:2/20:0) [ C44 H83 N O8, overall=45.85, db=45.85, Lipid ID=LMSP0501AA34, METLIN ID=83809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GlcCer(d18:2/20:0) +0.9026666","Ionization mode":"+","Mass":"753.6108","Retention Time":"0.9026666","Score":"45.85","KEGG ID":"","MS1 Composite Spectrum":"(776.6023, 7870.78)(771.6384, 5119.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H83 N O8","Frequency":"3","HMP ID":"","LMP ID":"LMSP0501AA34"},{"Metabolite":"Gln Gln Trp","Annotations":"Gln Gln Trp [ C21 H28 N6 O6, overall=68.61, db=68.61, METLIN ID=19496 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Gln Trp","Ionization mode":"-","Mass":"460.2075","Retention Time":"10.117001","Score":"68.61","KEGG ID":"","MS1 Composite Spectrum":"(459.2003, 4732.34)(460.205, 1567.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N6 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Glu Ile +3.2220001","Annotations":"Gln Glu Ile [ C16 H28 N4 O7, overall=92.30, db=92.30, METLIN ID=17986 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Glu Ile +3.2220001","Ionization mode":"+","Mass":"388.1945","Retention Time":"3.2220001","Score":"92.3","KEGG ID":"","MS1 Composite Spectrum":"(411.1836, 13076.59)(412.1865, 2793.78)(413.187, 1259.39)(389.2018, 34859.96)(390.2055, 7522.04)(391.2097, 2146.8)(406.2251, 1794.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Lys Ile","Annotations":"Gln Lys Ile [ C17 H33 N5 O5, overall=93.25, db=93.25, METLIN ID=19469 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Lys Ile","Ionization mode":"+","Mass":"387.2469","Retention Time":"4.8096666","Score":"93.25","KEGG ID":"","MS1 Composite Spectrum":"(388.2542, 56046.64)(389.2572, 9960.99)(390.2587, 2259.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H33 N5 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Phe Leu -9.060666","Annotations":"Gln Phe Leu [ C20 H30 N4 O5, overall=61.49, db=61.49, METLIN ID=21065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Phe Leu -9.060666","Ionization mode":"-","Mass":"466.2451","Retention Time":"9.060666","Score":"61.49","KEGG ID":"","MS1 Composite Spectrum":"(465.2378, 6249.35)(466.2415, 1682.71)(467.2369, 2682.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro","Annotations":"Gln Pro [ C10 H17 N3 O4, overall=54.24, db=54.24, METLIN ID=23936 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro","Ionization mode":"+","Mass":"243.1227","Retention Time":"1.4413334","Score":"54.24","KEGG ID":"","MS1 Composite Spectrum":"(226.1198, 7640.56)(244.13, 9114.59)(245.1402, 1693.52)(261.1488, 6540.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Trp","Annotations":"Gln Pro Trp [ C21 H27 N5 O5, overall=68.39, db=68.39, METLIN ID=22225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Trp","Ionization mode":"-","Mass":"429.1982","Retention Time":"6.4810004","Score":"68.39","KEGG ID":"","MS1 Composite Spectrum":"(428.1909, 12955.09)(429.1941, 4630.2)(430.1957, 988.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N5 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Ser Ser","Annotations":"Gln Ser Ser [ C11 H20 N4 O7, overall=43.61, db=43.61, METLIN ID=22688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Ser Ser","Ionization mode":"+","Mass":"320.1333","Retention Time":"11.012334","Score":"43.61","KEGG ID":"","MS1 Composite Spectrum":"(338.1659, 2217.61)(641.2761, 2051.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N4 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ala Ala","Annotations":"Glu Ala Ala [ C11 H19 N3 O6, overall=92.37, db=92.37, METLIN ID=18795 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ala Ala","Ionization mode":"+","Mass":"289.1281","Retention Time":"1.4476666","Score":"92.37","KEGG ID":"","MS1 Composite Spectrum":"(312.1204, 1348.58)(290.1354, 185085.8)(291.1388, 23736.64)(292.1434, 8916.35)(293.1426, 1406.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Arg Glu","Annotations":"Glu Arg Glu [ C16 H28 N6 O8, overall=50.84, db=50.84, METLIN ID=19396 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Arg Glu","Ionization mode":"-","Mass":"492.2155","Retention Time":"9.706667","Score":"50.84","KEGG ID":"","MS1 Composite Spectrum":"(491.2086, 3022.94)(492.2164, 1458.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Asn Tyr","Annotations":"Glu Asn Tyr [ C18 H24 N4 O8, overall=65.83, db=65.83, METLIN ID=17230 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Asn Tyr","Ionization mode":"+","Mass":"441.1843","Retention Time":"1.2473334","Score":"65.83","KEGG ID":"","MS1 Composite Spectrum":"(442.1916, 23590.81)(443.1952, 4601.67)(444.2048, 4135.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln","Annotations":"Glu Gln [ C10 H17 N3 O6, overall=73.26, db=73.26, METLIN ID=23922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln","Ionization mode":"-","Mass":"275.1112","Retention Time":"1.036","Score":"73.26","KEGG ID":"","MS1 Composite Spectrum":"(274.1039, 5503.06)(275.1096, 943.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glucosylgalactosyl hydroxylysine","Annotations":"Glucosylgalactosyl hydroxylysine [ C18 H34 N2 O13, overall=23.68, db=23.68, CAS ID=32448-35-4, METLIN ID=5567, HMP ID=HMDB00585 ]","CAS Number":"32448-35-4","ChEBI ID":"","Compound Name":"Glucosylgalactosyl hydroxylysine","Ionization mode":"+","Mass":"503.2347","Retention Time":"7.7826667","Score":"23.68","KEGG ID":"","MS1 Composite Spectrum":"(504.242, 4879.01)(505.2527, 2099.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 N2 O13","Frequency":"3","HMP ID":"HMDB00585","LMP ID":""},{"Metabolite":"Glu-P-1","Annotations":"Glu-P-1 [ C11 H10 N4, overall=82.68, db=82.68, CAS ID=67730-11-4, KEGG ID=C19244, METLIN ID=72965 ]","CAS Number":"67730-11-4","ChEBI ID":"","Compound Name":"Glu-P-1","Ionization mode":"+","Mass":"215.1162","Retention Time":"4.2339997","Score":"82.68","KEGG ID":"C19244","MS1 Composite Spectrum":"(216.1235, 13395.11)(217.1266, 2157.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-2 +4.022","Annotations":"Glu-P-2 [ C10 H8 N4, overall=67.37, db=67.37, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ]","CAS Number":"67730-10-3","ChEBI ID":"","Compound Name":"Glu-P-2 +4.022","Ionization mode":"+","Mass":"184.0769","Retention Time":"4.022","Score":"67.37","KEGG ID":"C19245","MS1 Composite Spectrum":"(185.0842, 12592.39)(186.0845, 1520.15)(202.1083, 1886.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gly His","Annotations":"Gly His [ C8 H12 N4 O3, overall=75.10, db=75.10, METLIN ID=23939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly His","Ionization mode":"+","Mass":"212.0918","Retention Time":"3.6516666","Score":"75.1","KEGG ID":"","MS1 Composite Spectrum":"(235.0808, 3188.16)(213.0996, 9440.68)(214.1022, 630.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Arg +13.437333","Annotations":"Gly Leu Arg [ C14 H28 N6 O4, overall=47.38, db=47.38, METLIN ID=20968 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Arg +13.437333","Ionization mode":"+","Mass":"344.2212","Retention Time":"13.437333","Score":"47.38","KEGG ID":"","MS1 Composite Spectrum":"(327.2184, 1657.26)(345.2242, 3203.25)(362.2548, 1969.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N6 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu +3.2363331","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=83.15, db=83.15, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu +3.2363331","Ionization mode":"+","Mass":"301.2001","Retention Time":"3.2363331","Score":"83.15","KEGG ID":"","MS1 Composite Spectrum":"(324.1901, 2746.21)(302.2073, 6272.74)(303.2103, 1261.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Phe Ile","Annotations":"Gly Phe Ile [ C17 H25 N3 O4, overall=82.50, db=82.50, METLIN ID=15963 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Phe Ile","Ionization mode":"+","Mass":"352.211","Retention Time":"1.3273333","Score":"82.5","KEGG ID":"","MS1 Composite Spectrum":"(353.2183, 9858.05)(354.2214, 2331.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Pro Gly +3.07","Annotations":"Gly Pro Gly [ C9 H15 N3 O4, overall=96.80, db=96.80, METLIN ID=17426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Pro Gly +3.07","Ionization mode":"+","Mass":"229.1069","Retention Time":"3.07","Score":"96.8","KEGG ID":"","MS1 Composite Spectrum":"(212.1023, 9025.4)(230.1142, 60691.52)(231.1175, 7059.79)(232.1192, 1502.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Pro Val","Annotations":"Gly Pro Val [ C12 H21 N3 O4, overall=63.41, db=63.41, METLIN ID=16816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Pro Val","Ionization mode":"+","Mass":"271.1539","Retention Time":"1.048","Score":"63.41","KEGG ID":"","MS1 Composite Spectrum":"(254.1516, 2538.5)(272.1607, 9314.53)(273.1594, 2119.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Val Met","Annotations":"Gly Val Met [ C12 H23 N3 O4 S, overall=68.71, db=68.71, METLIN ID=19402 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Val Met","Ionization mode":"+","Mass":"327.1258","Retention Time":"4.485","Score":"68.71","KEGG ID":"","MS1 Composite Spectrum":"(328.1331, 29283.98)(329.1368, 4733.7)(330.1352, 2207.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine +3.2303333","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=82.20, db=82.20, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine +3.2303333","Ionization mode":"+","Mass":"188.1167","Retention Time":"3.2303333","Score":"82.2","KEGG ID":"C02155","MS1 Composite Spectrum":"(211.1083, 21751.01)(189.124, 37596.35)(190.126, 4631.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"3","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Glycyl-L-leucine -3.6330001","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=87.15, db=87.15, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine -3.6330001","Ionization mode":"-","Mass":"188.1158","Retention Time":"3.6330001","Score":"87.15","KEGG ID":"C02155","MS1 Composite Spectrum":"(187.1086, 22337.41)(188.1115, 1946.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"3","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Gly-Ser-OH","Annotations":"Gly-Ser-OH [ C10 H10 N2 O7, overall=82.05, db=82.05, METLIN ID=65145 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly-Ser-OH","Ionization mode":"-","Mass":"270.0479","Retention Time":"4.4839997","Score":"82.05","KEGG ID":"","MS1 Composite Spectrum":"(269.0406, 6777.17)(270.0445, 892.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"halazone","Annotations":"halazone [ C7 H5 Cl2 N O4 S, overall=73.38, db=73.38, CAS ID=80-13-7, METLIN ID=4061 ]","CAS Number":"80-13-7","ChEBI ID":"","Compound Name":"halazone","Ionization mode":"-","Mass":"328.9517","Retention Time":"1.4050001","Score":"73.38","KEGG ID":"","MS1 Composite Spectrum":"(327.9445, 6351.95)(328.9481, 1413.7)(329.9432, 4428.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 Cl2 N O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Harmine","Annotations":"Harmine [ C13 H12 N2 O, overall=68.69, db=68.69, CAS ID=442-51-3, KEGG ID=C06538, METLIN ID=43924 ]","CAS Number":"442-51-3","ChEBI ID":"","Compound Name":"Harmine","Ionization mode":"+","Mass":"212.0915","Retention Time":"3.6996667","Score":"68.69","KEGG ID":"C06538","MS1 Composite Spectrum":"(235.0819, 2386.92)(213.1005, 10680.88)(214.1071, 2005.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"HC Blue No. 2 +1.3686666","Annotations":"HC Blue No. 2 [ C12 H19 N3 O5, overall=58.11, db=58.11, CAS ID=33229-34-4, KEGG ID=C19429, METLIN ID=73129 ]","CAS Number":"33229-34-4","ChEBI ID":"","Compound Name":"HC Blue No. 2 +1.3686666","Ionization mode":"+","Mass":"285.1336","Retention Time":"1.3686666","Score":"58.11","KEGG ID":"C19429","MS1 Composite Spectrum":"(286.1408, 39616.86)(287.1401, 8580.45)(288.1402, 6569.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hemigossypol","Annotations":"Hemigossypol [ C15 H16 O4, overall=66.12, db=66.12, KEGG ID=C09680, METLIN ID=41202 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hemigossypol","Ionization mode":"+","Mass":"260.1028","Retention Time":"8.297334","Score":"66.12","KEGG ID":"C09680","MS1 Composite Spectrum":"(261.1101, 13065.32)(262.1138, 2872.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hemigossypol +3.3586667","Annotations":"Hemigossypol [ C15 H16 O4, overall=67.56, db=67.56, KEGG ID=C09680, METLIN ID=41202 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hemigossypol +3.3586667","Ionization mode":"+","Mass":"277.1329","Retention Time":"3.3586667","Score":"67.56","KEGG ID":"C09680","MS1 Composite Spectrum":"(260.1297, 2613.38)(278.1402, 13598.86)(279.1425, 3329.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Heptabarbital","Annotations":"Heptabarbital [ C13 H18 N2 O3, overall=74.77, db=74.77, CAS ID=509-86-4, KEGG ID=C17725, METLIN ID=71883 ]","CAS Number":"509-86-4","ChEBI ID":"","Compound Name":"Heptabarbital","Ionization mode":"+","Mass":"267.1586","Retention Time":"4.1489997","Score":"74.77","KEGG ID":"C17725","MS1 Composite Spectrum":"(268.1659, 13952.45)(269.1667, 2920.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hexadecanoic acid, 2-amino-, (R)-; (R)-2-Aminohexadecanoic acid","Annotations":"Hexadecanoic acid, 2-amino-, (R)-; (R)-2-Aminohexadecanoic acid [ C16 H33 N O2, overall=47.62, db=47.62, Lipid ID=LMFA01100016, METLIN ID=74869 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hexadecanoic acid, 2-amino-, (R)-; (R)-2-Aminohexadecanoic acid","Ionization mode":"+","Mass":"271.2503","Retention Time":"9.503333","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(294.2407, 2208.91)(272.2584, 3210.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01100016"},{"Metabolite":"Hexanoylglycine +5.0066667","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=31.26, db=31.26, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +5.0066667","Ionization mode":"+","Mass":"173.1069","Retention Time":"5.0066667","Score":"31.26","KEGG ID":"","MS1 Composite Spectrum":"(196.0983, 2396.33)(174.1136, 5079.71)(175.1223, 1304.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"3","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hexobarbitone +1.6183333","Annotations":"Hexobarbitone [ C12 H16 N2 O3, overall=41.63, db=41.63, CAS ID=56-29-1, KEGG ID=C11723, METLIN ID=69178 ]","CAS Number":"56-29-1","ChEBI ID":"","Compound Name":"Hexobarbitone +1.6183333","Ionization mode":"+","Mass":"236.1157","Retention Time":"1.6183333","Score":"41.63","KEGG ID":"C11723","MS1 Composite Spectrum":"(495.2277, 1320.33)(237.1257, 3877.49)(254.1487, 4880.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"His Arg Arg","Annotations":"His Arg Arg [ C18 H33 N11 O4, overall=48.91, db=48.91, METLIN ID=23520 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Arg Arg","Ionization mode":"-","Mass":"527.2895","Retention Time":"5.4753327","Score":"48.91","KEGG ID":"","MS1 Composite Spectrum":"(526.2825, 2412.65)(527.2868, 1035.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N11 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"His Gly Pro","Annotations":"His Gly Pro [ C13 H19 N5 O4, overall=81.15, db=81.15, METLIN ID=23427 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Gly Pro","Ionization mode":"+","Mass":"309.1424","Retention Time":"0.9919999","Score":"81.15","KEGG ID":"","MS1 Composite Spectrum":"(310.1497, 31794.43)(311.1533, 5064.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"His Thr","Annotations":"His Thr [ C10 H16 N4 O4, overall=69.73, db=69.73, METLIN ID=24036 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Thr","Ionization mode":"+","Mass":"256.1181","Retention Time":"3.3436668","Score":"69.73","KEGG ID":"","MS1 Composite Spectrum":"(257.1254, 15030.75)(258.1281, 3229.49)(259.1232, 1548.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Homocysteinesulfinic acid","Annotations":"Homocysteinesulfinic acid [ C4 H9 N O4 S, overall=98.92, db=98.92, CAS ID=31523-80-5, METLIN ID=58413, HMP ID=HMDB06462 ]","CAS Number":"31523-80-5","ChEBI ID":"","Compound Name":"Homocysteinesulfinic acid","Ionization mode":"-","Mass":"167.0254","Retention Time":"1.066","Score":"98.92","KEGG ID":"","MS1 Composite Spectrum":"(166.0182, 42570.33)(167.0212, 2175.64)(168.0157, 1889.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O4 S","Frequency":"3","HMP ID":"HMDB06462","LMP ID":""},{"Metabolite":"HoPhe-Met-OH","Annotations":"HoPhe-Met-OH [ C20 H22 N2 O6 S, overall=64.53, db=64.53, METLIN ID=65194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"HoPhe-Met-OH","Ionization mode":"-","Mass":"418.1213","Retention Time":"1.6336666","Score":"64.53","KEGG ID":"","MS1 Composite Spectrum":"(417.1122, 3519.15)(418.1157, 1170.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O6 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxypentobarbital","Annotations":"Hydroxypentobarbital [ C11 H18 N2 O4, overall=67.74, db=67.74, CAS ID=4241-40-1, METLIN ID=495 ]","CAS Number":"4241-40-1","ChEBI ID":"","Compound Name":"Hydroxypentobarbital","Ionization mode":"+","Mass":"242.1281","Retention Time":"3.5323334","Score":"67.74","KEGG ID":"","MS1 Composite Spectrum":"(243.1354, 13717.37)(244.1313, 2649.19)(260.1612, 11124.12)(261.1633, 1547.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxypentobarbital +3.167","Annotations":"Hydroxypentobarbital [ C11 H18 N2 O4, overall=73.73, db=73.73, CAS ID=4241-40-1, METLIN ID=495 ]","CAS Number":"4241-40-1","ChEBI ID":"","Compound Name":"Hydroxypentobarbital +3.167","Ionization mode":"+","Mass":"242.1277","Retention Time":"3.167","Score":"73.73","KEGG ID":"","MS1 Composite Spectrum":"(265.1195, 3132.16)(243.135, 16381.36)(244.1361, 2914.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +3.3066666","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=72.97, db=72.97, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +3.3066666","Ionization mode":"+","Mass":"227.1166","Retention Time":"3.3066666","Score":"72.97","KEGG ID":"","MS1 Composite Spectrum":"(228.1239, 18945.29)(229.1259, 3615.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +3.6796665","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=73.37, db=73.37, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +3.6796665","Ionization mode":"+","Mass":"227.1161","Retention Time":"3.6796665","Score":"73.37","KEGG ID":"","MS1 Composite Spectrum":"(228.1241, 22129.62)(229.1261, 4048.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxythiopental","Annotations":"Hydroxythiopental [ C11 H18 N2 O3 S, overall=92.08, db=92.08, CAS ID=104328-21-4, METLIN ID=2834 ]","CAS Number":"104328-21-4","ChEBI ID":"","Compound Name":"Hydroxythiopental","Ionization mode":"+","Mass":"258.1035","Retention Time":"1.0026667","Score":"92.08","KEGG ID":"","MS1 Composite Spectrum":"(259.1108, 28575.35)(260.1138, 4594.88)(261.1153, 1642.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hygromycin A","Annotations":"Hygromycin A [ C23 H29 N O12, overall=69.36, db=69.36, CAS ID=6379-56-2, KEGG ID=C17579, METLIN ID=71788 ]","CAS Number":"6379-56-2","ChEBI ID":"","Compound Name":"Hygromycin A","Ionization mode":"+","Mass":"511.1666","Retention Time":"3.6763334","Score":"69.36","KEGG ID":"C17579","MS1 Composite Spectrum":"(512.1739, 8458.38)(513.1769, 2103.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N O12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hymenoxon","Annotations":"Hymenoxon [ C15 H22 O5, overall=76.55, db=76.55, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ]","CAS Number":"57377-32-9","ChEBI ID":"","Compound Name":"Hymenoxon","Ionization mode":"+","Mass":"304.1275","Retention Time":"1.0273334","Score":"76.55","KEGG ID":"C09482","MS1 Composite Spectrum":"(305.1347, 17228.06)(306.1382, 3563.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"IACI -7.860334","Annotations":"IACI [ C26 H27 I N6 O3, overall=61.03, db=61.03, KEGG ID=C11600, METLIN ID=69121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"IACI -7.860334","Ionization mode":"-","Mass":"598.1208","Retention Time":"7.860334","Score":"61.03","KEGG ID":"C11600","MS1 Composite Spectrum":"(597.1136, 3079.67)(598.1164, 968.16)(599.1112, 1947.74)(600.1142, 561.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H27 I N6 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ibutilide -9.058666","Annotations":"Ibutilide [ C20 H36 N2 O3 S, overall=45.95, db=45.95, CAS ID=122647-31-8, KEGG ID=C07753, METLIN ID=754 ]","CAS Number":"122647-31-8","ChEBI ID":"","Compound Name":"Ibutilide -9.058666","Ionization mode":"-","Mass":"444.2629","Retention Time":"9.058666","Score":"45.95","KEGG ID":"C07753","MS1 Composite Spectrum":"(443.2556, 84267.3)(444.2589, 21869.16)(445.2536, 28449.63)(446.257, 7408.68)(447.2607, 1368.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 N2 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-)","Annotations":"Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) [ C13 H18 O6, overall=78.86, db=78.86, CAS ID=95233-52-6, METLIN ID=773 ]","CAS Number":"95233-52-6","ChEBI ID":"","Compound Name":"Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-)","Ionization mode":"+","Mass":"270.111","Retention Time":"4.9423337","Score":"78.86","KEGG ID":"","MS1 Composite Spectrum":"(293.1003, 15139.73)(294.1053, 2429.24)(271.1182, 5912.09)(288.1445, 2994.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (QS-10)","Annotations":"Idebenone Metabolite (QS-10) [ C19 H28 O6, overall=72.83, db=72.83, CAS ID=58185-99-2, METLIN ID=758 ]","CAS Number":"58185-99-2","ChEBI ID":"","Compound Name":"Idebenone Metabolite (QS-10)","Ionization mode":"+","Mass":"374.1701","Retention Time":"1.1926666","Score":"72.83","KEGG ID":"","MS1 Composite Spectrum":"(375.1774, 7860.88)(376.179, 2104.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Lys Met","Annotations":"Ile Lys Met [ C17 H34 N4 O4 S, overall=62.86, db=62.86, METLIN ID=20653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Lys Met","Ionization mode":"-","Mass":"450.2499","Retention Time":"9.232667","Score":"62.86","KEGG ID":"","MS1 Composite Spectrum":"(449.2426, 8661.29)(450.2467, 2308.43)(451.2409, 3379.83)(452.2451, 491.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N4 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe +5.0833335","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=67.30, db=67.30, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe +5.0833335","Ionization mode":"+","Mass":"278.1621","Retention Time":"5.0833335","Score":"67.3","KEGG ID":"","MS1 Composite Spectrum":"(279.1694, 10995.29)(280.1733, 3052.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Imatinib","Annotations":"Imatinib [ C29 H31 N7 O, overall=48.53, db=48.53, CAS ID=220127-57-1, METLIN ID=45466 ]","CAS Number":"220127-57-1","ChEBI ID":"","Compound Name":"Imatinib","Ionization mode":"-","Mass":"493.2636","Retention Time":"7.7619996","Score":"48.53","KEGG ID":"","MS1 Composite Spectrum":"(492.2554, 5131.17)(493.2606, 1403.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H31 N7 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Imidazoleacetic acid -1.3876667","Annotations":"Imidazoleacetic acid [ C5 H6 N2 O2, overall=42.09, db=42.09, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ]","CAS Number":"645-65-8","ChEBI ID":"","Compound Name":"Imidazoleacetic acid -1.3876667","Ionization mode":"-","Mass":"126.042","Retention Time":"1.3876667","Score":"42.09","KEGG ID":"C02835","MS1 Composite Spectrum":"(251.0767, 2730.38)(297.0822, 687.98)(125.0347, 2814.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"3","HMP ID":"HMDB02024","LMP ID":""},{"Metabolite":"Indole-3-acetaldoxime N-oxide","Annotations":"Indole-3-acetaldoxime N-oxide [ C10 H10 N2 O2, overall=40.31, db=40.31, KEGG ID=C17204, METLIN ID=71605 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indole-3-acetaldoxime N-oxide","Ionization mode":"+","Mass":"190.0753","Retention Time":"5.691","Score":"40.31","KEGG ID":"C17204","MS1 Composite Spectrum":"(213.0647, 7103.75)(191.0824, 4865.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde +5.640333","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=99.00, db=99.00, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ]","CAS Number":"487-89-8","ChEBI ID":"","Compound Name":"Indole-3-carboxaldehyde +5.640333","Ionization mode":"+","Mass":"145.053","Retention Time":"5.640333","Score":"99","KEGG ID":"C08493","MS1 Composite Spectrum":"(168.0428, 3907.67)(146.0604, 136716.64)(147.0636, 13201.02)(148.0674, 1265.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Iopodic acid","Annotations":"Iopodic acid [ C12 H13 I3 N2 O2, overall=40.48, db=40.48, CAS ID=5587-89-3, KEGG ID=C18093, METLIN ID=72022 ]","CAS Number":"5587-89-3","ChEBI ID":"","Compound Name":"Iopodic acid","Ionization mode":"+","Mass":"619.7937","Retention Time":"0.884","Score":"40.48","KEGG ID":"C18093","MS1 Composite Spectrum":"(620.801, 12906.23)(621.8058, 3514.59)(622.7936, 9764.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 I3 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutylmethylxanthine","Annotations":"Isobutylmethylxanthine [ C10 H14 N4 O2, overall=60.80, db=60.80, CAS ID=28822-58-4, METLIN ID=44462 ]","CAS Number":"28822-58-4","ChEBI ID":"","Compound Name":"Isobutylmethylxanthine","Ionization mode":"+","Mass":"222.112","Retention Time":"3.0983334","Score":"60.8","KEGG ID":"","MS1 Composite Spectrum":"(245.1013, 4520.38)(223.1192, 8282.8)(224.1266, 800.06)(225.1276, 856.23)(240.1436, 3015.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A -6.0773335","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=81.22, db=81.22, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A -6.0773335","Ionization mode":"-","Mass":"311.136","Retention Time":"6.0773335","Score":"81.22","KEGG ID":"C20027","MS1 Composite Spectrum":"(310.1287, 7163.24)(311.132, 1389.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isonicotineamide","Annotations":"Isonicotineamide [ C6 H6 N2 O, overall=87.52, db=87.52, CAS ID=1453-82-3, KEGG ID=C02421, METLIN ID=65768 ]","CAS Number":"1453-82-3","ChEBI ID":"","Compound Name":"Isonicotineamide","Ionization mode":"+","Mass":"122.0479","Retention Time":"1.1256667","Score":"87.52","KEGG ID":"C02421","MS1 Composite Spectrum":"(123.0552, 27821.76)(124.058, 2333.35)(262.1298, 2323.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isonicotineamide +1.3603334","Annotations":"Isonicotineamide [ C6 H6 N2 O, overall=87.73, db=87.73, CAS ID=1453-82-3, KEGG ID=C02421, METLIN ID=65768 ]","CAS Number":"1453-82-3","ChEBI ID":"","Compound Name":"Isonicotineamide +1.3603334","Ionization mode":"+","Mass":"122.0478","Retention Time":"1.3603334","Score":"87.73","KEGG ID":"C02421","MS1 Composite Spectrum":"(123.0551, 26095.2)(124.0581, 1886.99)(262.1297, 4354.69)(245.1028, 2329.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isopropenylacetic acid +3.2966669","Annotations":"Isopropenylacetic acid [ C5 H8 O2, overall=84.23, db=84.23, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopropenylacetic acid +3.2966669","Ionization mode":"+","Mass":"100.0525","Retention Time":"3.2966669","Score":"84.23","KEGG ID":"","MS1 Composite Spectrum":"(101.0598, 39552.61)(102.0628, 3398.32)(218.1403, 2572.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01020110"},{"Metabolite":"Isopropenylacetic acid -4.0973334","Annotations":"Isopropenylacetic acid [ C5 H8 O2, overall=87.00, db=87.00, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopropenylacetic acid -4.0973334","Ionization mode":"-","Mass":"100.0524","Retention Time":"4.0973334","Score":"87","KEGG ID":"","MS1 Composite Spectrum":"(99.0459, 1553.66)(145.0505, 13786.52)(146.0539, 1082.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01020110"},{"Metabolite":"Isorhamnetin 3-gentiotrioside-7-glucoside","Annotations":"Isorhamnetin 3-gentiotrioside-7-glucoside [ C40 H52 O27, overall=28.59, db=28.59, Lipid ID=LMPK12112360, METLIN ID=50776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isorhamnetin 3-gentiotrioside-7-glucoside","Ionization mode":"-","Mass":"1010.2743","Retention Time":"0.891","Score":"28.59","KEGG ID":"","MS1 Composite Spectrum":"(1009.267, 3623.99)(1010.261, 2575.71)(1011.2609, 1861.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H52 O27","Frequency":"3","HMP ID":"","LMP ID":"LMPK12112360"},{"Metabolite":"I-Urobilin +7.7826667","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=54.88, db=54.88, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +7.7826667","Ionization mode":"+","Mass":"590.3107","Retention Time":"7.7826667","Score":"54.88","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3179, 7824.89)(592.3216, 2554.65)(593.3323, 3155.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"3","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Ivermectin B1a +11.734666","Annotations":"Ivermectin B1a [ C48 H74 O14, overall=96.71, db=96.71, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ]","CAS Number":"71827-03-7","ChEBI ID":"","Compound Name":"Ivermectin B1a +11.734666","Ionization mode":"+","Mass":"437.2538","Retention Time":"11.734666","Score":"96.71","KEGG ID":"C07970","MS1 Composite Spectrum":"(455.2884, 3115.02)(892.5412, 11280.24)(893.5446, 6085.92)(894.5482, 1906.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H74 O14","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Juvabione","Annotations":"Juvabione [ C16 H26 O3, overall=66.40, db=66.40, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ]","CAS Number":"17904-27-7","ChEBI ID":"","Compound Name":"Juvabione","Ionization mode":"+","Mass":"288.1688","Retention Time":"3.6483335","Score":"66.4","KEGG ID":"C09693","MS1 Composite Spectrum":"(289.1761, 9929.74)(290.1763, 1927.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Juvabione +1.3946667","Annotations":"Juvabione [ C16 H26 O3, overall=29.49, db=29.49, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ]","CAS Number":"17904-27-7","ChEBI ID":"","Compound Name":"Juvabione +1.3946667","Ionization mode":"+","Mass":"288.165","Retention Time":"1.3946667","Score":"29.49","KEGG ID":"C09693","MS1 Composite Spectrum":"(311.1528, 2116.92)(289.175, 2658.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 073 3-methylbutyl homolog","Annotations":"JWH 073 3-methylbutyl homolog [ C24 H23 N O, overall=61.75, db=61.75, METLIN ID=64782 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JWH 073 3-methylbutyl homolog","Ionization mode":"+","Mass":"363.1637","Retention Time":"1.627","Score":"61.75","KEGG ID":"","MS1 Composite Spectrum":"(346.155, 2030.85)(364.1695, 6207.57)(365.1657, 1942.57)(366.1762, 6881.0)(367.1738, 1683.81)(368.1644, 1421.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H23 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Kalihinol A","Annotations":"Kalihinol A [ C22 H33 Cl N2 O2, overall=55.56, db=55.56, CAS ID=91294-83-6, KEGG ID=C17004, METLIN ID=71495 ]","CAS Number":"91294-83-6","ChEBI ID":"","Compound Name":"Kalihinol A","Ionization mode":"+","Mass":"409.2513","Retention Time":"6.022333","Score":"55.56","KEGG ID":"C17004","MS1 Composite Spectrum":"(410.258, 21271.71)(411.2618, 1934.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H33 Cl N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Kanamycin -9.062333","Annotations":"Kanamycin [ C18 H36 N4 O11, overall=71.79, db=71.79, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanamycin -9.062333","Ionization mode":"-","Mass":"544.2606","Retention Time":"9.062333","Score":"71.79","KEGG ID":"C01822","MS1 Composite Spectrum":"(543.2533, 4749.58)(544.2571, 1301.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N4 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Kanokoside A +1.6393334","Annotations":"Kanokoside A [ C21 H32 O12, overall=74.82, db=74.82, KEGG ID=C17428, METLIN ID=71684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanokoside A +1.6393334","Ionization mode":"+","Mass":"493.216","Retention Time":"1.6393334","Score":"74.82","KEGG ID":"C17428","MS1 Composite Spectrum":"(494.2233, 10919.81)(495.2264, 3210.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 O12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ketorolac","Annotations":"Ketorolac [ C15 H13 N O3, overall=62.61, db=62.61, CAS ID=74103-07-4, KEGG ID=C07062, METLIN ID=906 ]","CAS Number":"74103-07-4","ChEBI ID":"","Compound Name":"Ketorolac","Ionization mode":"+","Mass":"272.1169","Retention Time":"4.951667","Score":"62.61","KEGG ID":"C07062","MS1 Composite Spectrum":"(273.1242, 7568.6)(274.1257, 2268.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Khellin","Annotations":"Khellin [ C14 H12 O5, overall=83.13, db=83.13, Lipid ID=LMPK13110001, CAS ID=82-02-0, KEGG ID=C09010, METLIN ID=41035 ]","CAS Number":"82-02-0","ChEBI ID":"","Compound Name":"Khellin","Ionization mode":"-","Mass":"260.0676","Retention Time":"6.595333","Score":"83.13","KEGG ID":"C09010","MS1 Composite Spectrum":"(259.0603, 7032.19)(260.0635, 1059.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O5","Frequency":"3","HMP ID":"","LMP ID":"LMPK13110001"},{"Metabolite":"Kinetin Riboside +1.005","Annotations":"Kinetin Riboside [ C15 H17 N5 O5, overall=50.01, db=50.01, CAS ID=4338-47-0, METLIN ID=43508 ]","CAS Number":"4338-47-0","ChEBI ID":"","Compound Name":"Kinetin Riboside +1.005","Ionization mode":"+","Mass":"347.1219","Retention Time":"1.005","Score":"50.01","KEGG ID":"","MS1 Composite Spectrum":"(348.1291, 8858.67)(349.1372, 3856.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N5 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lappaol C","Annotations":"Lappaol C [ C30 H34 O10, overall=77.09, db=77.09, KEGG ID=C17686, METLIN ID=71863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lappaol C","Ionization mode":"+","Mass":"554.2191","Retention Time":"3.4363334","Score":"77.09","KEGG ID":"C17686","MS1 Composite Spectrum":"(555.2264, 18926.8)(556.2284, 5830.72)(557.2341, 1567.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H34 O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"L-Arginine phosphate","Annotations":"L-Arginine phosphate [ C6 H15 N4 O5 P, overall=33.00, db=33.00, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ]","CAS Number":"1189-11-3","ChEBI ID":"","Compound Name":"L-Arginine phosphate","Ionization mode":"+","Mass":"254.0807","Retention Time":"1.6036667","Score":"33","KEGG ID":"C05945","MS1 Composite Spectrum":"(277.0693, 7278.49)(272.1187, 4731.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N4 O5 P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lauroyl-CoA","Annotations":"Lauroyl-CoA [ C33 H58 N7 O17 P3 S, overall=60.37, db=60.37, CAS ID=6244-92-4, KEGG ID=C01832, METLIN ID=63308, HMP ID=HMDB03571 ]","CAS Number":"6244-92-4","ChEBI ID":"","Compound Name":"Lauroyl-CoA","Ionization mode":"-","Mass":"995.2911","Retention Time":"0.89299995","Score":"60.37","KEGG ID":"C01832","MS1 Composite Spectrum":"(994.2838, 2289.2)(995.2692, 1883.9)(996.2889, 2332.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H58 N7 O17 P3 S","Frequency":"3","HMP ID":"HMDB03571","LMP ID":""},{"Metabolite":"Lentiginosine +1.4363333","Annotations":"Lentiginosine [ C8 H15 N O2, overall=69.92, db=69.92, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +1.4363333","Ionization mode":"+","Mass":"174.1374","Retention Time":"1.4363333","Score":"69.92","KEGG ID":"C10155","MS1 Composite Spectrum":"(157.1343, 3717.09)(175.1447, 14095.89)(176.1447, 2205.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Leptophos +0.8833334","Annotations":"Leptophos [ C13 H10 Br Cl2 O3 P S, overall=24.76, db=24.76, CAS ID=21609-90-5, KEGG ID=C19003, METLIN ID=72754 ]","CAS Number":"21609-90-5","ChEBI ID":"","Compound Name":"Leptophos +0.8833334","Ionization mode":"+","Mass":"403.8787","Retention Time":"0.8833334","Score":"24.76","KEGG ID":"C19003","MS1 Composite Spectrum":"(426.8686, 22841.39)(830.7394, 5410.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Br Cl2 O3 P S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +1.6496668","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=80.03, db=80.03, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +1.6496668","Ionization mode":"+","Mass":"202.1326","Retention Time":"1.6496668","Score":"80.03","KEGG ID":"","MS1 Composite Spectrum":"(225.1225, 6059.44)(203.1399, 46357.33)(204.1411, 5606.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Leucomycin A1","Annotations":"Leucomycin A1 [ C40 H67 N O14, overall=42.04, db=42.04, CAS ID=16846-34-7, KEGG ID=C14056, METLIN ID=69770 ]","CAS Number":"16846-34-7","ChEBI ID":"","Compound Name":"Leucomycin A1","Ionization mode":"-","Mass":"415.7284","Retention Time":"0.8863334","Score":"42.04","KEGG ID":"C14056","MS1 Composite Spectrum":"(830.4521, 5905.38)(414.718, 1244.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H67 N O14","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene E3","Annotations":"Leukotriene E3 [ C23 H39 N O5 S, overall=72.50, db=72.50, CAS ID=79494-05-6, METLIN ID=58122, HMP ID=HMDB02355 ]","CAS Number":"79494-05-6","ChEBI ID":"","Compound Name":"Leukotriene E3","Ionization mode":"+","Mass":"463.2406","Retention Time":"3.4356668","Score":"72.5","KEGG ID":"","MS1 Composite Spectrum":"(464.2478, 13554.83)(465.2498, 3538.28)(466.2416, 1361.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H39 N O5 S","Frequency":"3","HMP ID":"HMDB02355","LMP ID":""},{"Metabolite":"Levetiracetam","Annotations":"Levetiracetam [ C8 H14 N2 O2, overall=47.14, db=47.14, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ]","CAS Number":"102767-28-2","ChEBI ID":"","Compound Name":"Levetiracetam","Ionization mode":"+","Mass":"170.1055","Retention Time":"1.3943334","Score":"47.14","KEGG ID":"C07841","MS1 Composite Spectrum":"(153.1027, 5313.36)(171.1131, 8703.63)(341.215, 2989.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Levoamine (Chloramphenicol D base)","Annotations":"Levoamine (Chloramphenicol D base) [ C9 H12 N2 O4, overall=46.13, db=46.13, CAS ID=716-61-0, METLIN ID=639 ]","CAS Number":"716-61-0","ChEBI ID":"","Compound Name":"Levoamine (Chloramphenicol D base)","Ionization mode":"+","Mass":"212.08","Retention Time":"1.3943334","Score":"46.13","KEGG ID":"","MS1 Composite Spectrum":"(213.0881, 1613.71)(230.1141, 16846.66)(442.1928, 2409.42)(425.1653, 3932.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Levofuraltadone","Annotations":"Levofuraltadone [ C13 H16 N4 O6, overall=80.68, db=80.68, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ]","CAS Number":"3795-88-8","ChEBI ID":"","Compound Name":"Levofuraltadone","Ionization mode":"+","Mass":"346.088","Retention Time":"1.6546665","Score":"80.68","KEGG ID":"C19267","MS1 Composite Spectrum":"(329.0862, 1912.97)(347.0952, 18976.89)(348.0999, 3002.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"L-Glutamic acid dibutyl ester","Annotations":"L-Glutamic acid dibutyl ester [ C13 H25 N O4, overall=85.09, db=85.09, CAS ID=4261-76-1, METLIN ID=3545 ]","CAS Number":"4261-76-1","ChEBI ID":"","Compound Name":"L-Glutamic acid dibutyl ester","Ionization mode":"+","Mass":"276.2056","Retention Time":"1.0743333","Score":"85.09","KEGG ID":"","MS1 Composite Spectrum":"(277.2128, 30011.64)(278.2161, 4579.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Linopirdine +4.558666","Annotations":"Linopirdine [ C26 H21 N3 O, overall=65.36, db=65.36, CAS ID=105431-72-9, KEGG ID=C13780, METLIN ID=69701 ]","CAS Number":"105431-72-9","ChEBI ID":"","Compound Name":"Linopirdine +4.558666","Ionization mode":"+","Mass":"391.1664","Retention Time":"4.558666","Score":"65.36","KEGG ID":"C13780","MS1 Composite Spectrum":"(392.1737, 39863.5)(393.1773, 8117.77)(394.1847, 5006.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H21 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +1.0176667","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=97.24, db=97.24, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +1.0176667","Ionization mode":"+","Mass":"228.148","Retention Time":"1.0176667","Score":"97.24","KEGG ID":"","MS1 Composite Spectrum":"(229.1543, 2058.84)(246.182, 149767.03)(247.185, 20038.04)(248.1872, 2550.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"3","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"Lisuride -11.095668","Annotations":"Lisuride [ C20 H26 N4 O, overall=82.05, db=82.05, CAS ID=18016-80-3, METLIN ID=1010 ]","CAS Number":"18016-80-3","ChEBI ID":"","Compound Name":"Lisuride -11.095668","Ionization mode":"-","Mass":"398.2319","Retention Time":"11.095668","Score":"82.05","KEGG ID":"","MS1 Composite Spectrum":"(397.2247, 2641.32)(398.2286, 708.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lithospermoside","Annotations":"Lithospermoside [ C14 H19 N O8, overall=75.15, db=75.15, CAS ID=63492-69-3, KEGG ID=C17771, METLIN ID=71891 ]","CAS Number":"63492-69-3","ChEBI ID":"","Compound Name":"Lithospermoside","Ionization mode":"+","Mass":"329.1093","Retention Time":"1.0006667","Score":"75.15","KEGG ID":"C17771","MS1 Composite Spectrum":"(330.1166, 21441.98)(331.1213, 3724.84)(347.1426, 1705.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"L-Lysine","Annotations":"L-Lysine [ C6 H14 N2 O2, overall=67.51, db=67.51, CAS ID=56-87-1, KEGG ID=C00047, METLIN ID=25, HMP ID=HMDB00182 ]","CAS Number":"56-87-1","ChEBI ID":"","Compound Name":"L-Lysine","Ionization mode":"+","Mass":"146.1054","Retention Time":"0.921","Score":"67.51","KEGG ID":"C00047","MS1 Composite Spectrum":"(169.0945, 3003.08)(147.1141, 15979.53)(148.109, 2155.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O2","Frequency":"3","HMP ID":"HMDB00182","LMP ID":""},{"Metabolite":"L-NIO","Annotations":"L-NIO [ C7 H15 N3 O2, overall=95.25, db=95.25, CAS ID=36889-13-1, METLIN ID=62971 ]","CAS Number":"36889-13-1","ChEBI ID":"","Compound Name":"L-NIO","Ionization mode":"+","Mass":"173.117","Retention Time":"3.0696666","Score":"95.25","KEGG ID":"","MS1 Composite Spectrum":"(174.1243, 69017.64)(175.1272, 7958.4)(176.1291, 1394.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lochnerinine","Annotations":"Lochnerinine [ C22 H26 N2 O4, overall=68.05, db=68.05, CAS ID=, KEGG ID=C11812, METLIN ID=64319 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lochnerinine","Ionization mode":"+","Mass":"399.2158","Retention Time":"6.9320006","Score":"68.05","KEGG ID":"C11812","MS1 Composite Spectrum":"(400.2238, 5037.67)(401.226, 1826.73)(799.4374, 1725.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Loroxanthin ester/ Loroxanthin dodecenoate","Annotations":"Loroxanthin ester/ Loroxanthin dodecenoate [ C52 H76 O4, overall=90.82, db=90.82, Lipid ID=LMPR01070157, METLIN ID=41412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Loroxanthin ester/ Loroxanthin dodecenoate","Ionization mode":"-","Mass":"810.581","Retention Time":"10.587","Score":"90.82","KEGG ID":"","MS1 Composite Spectrum":"(809.5738, 10637.57)(810.5775, 5070.22)(811.5784, 1773.17)(791.5627, 1309.23)(792.5671, 770.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H76 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPR01070157"},{"Metabolite":"L-prolyl-L-glycine +1.117","Annotations":"L-prolyl-L-glycine [ C7 H12 N2 O3, overall=84.78, db=84.78, METLIN ID=62025, HMP ID=HMDB11178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-glycine +1.117","Ionization mode":"+","Mass":"172.0854","Retention Time":"1.117","Score":"84.78","KEGG ID":"","MS1 Composite Spectrum":"(155.0817, 5455.31)(173.0926, 173489.86)(174.0959, 17394.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O3","Frequency":"3","HMP ID":"HMDB11178","LMP ID":""},{"Metabolite":"Luffariellolide","Annotations":"Luffariellolide [ C25 H38 O3, overall=60.47, db=60.47, CAS ID=111149-87-2, KEGG ID=C19901, METLIN ID=73422 ]","CAS Number":"111149-87-2","ChEBI ID":"","Compound Name":"Luffariellolide","Ionization mode":"+","Mass":"408.2646","Retention Time":"14.084","Score":"60.47","KEGG ID":"C19901","MS1 Composite Spectrum":"(409.2718, 3438.85)(410.2735, 1556.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lumichrome -1.6136667","Annotations":"Lumichrome [ C12 H10 N4 O2, overall=71.95, db=71.95, CAS ID=1086-80-2, KEGG ID=C01727, METLIN ID=64742 ]","CAS Number":"1086-80-2","ChEBI ID":"","Compound Name":"Lumichrome -1.6136667","Ionization mode":"-","Mass":"242.0787","Retention Time":"1.6136667","Score":"71.95","KEGG ID":"C01727","MS1 Composite Spectrum":"(241.075, 2482.65)(242.074, 778.14)(301.0916, 1491.0)(287.0768, 12828.96)(288.0797, 2454.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin -9.252","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=61.94, db=61.94, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=63921 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin -9.252","Ionization mode":"-","Mass":"594.3388","Retention Time":"9.252","Score":"61.94","KEGG ID":"C05793","MS1 Composite Spectrum":"(593.3316, 36151.32)(594.3355, 12252.46)(595.3474, 14477.41)(596.351, 4830.48)(597.3549, 825.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilinogen -8.039666","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=67.07, db=67.07, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen -8.039666","Ionization mode":"-","Mass":"596.3554","Retention Time":"8.039666","Score":"67.07","KEGG ID":"C05789","MS1 Composite Spectrum":"(595.3485, 3620.08)(596.351, 1495.89)(641.3512, 1064.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His Lys","Annotations":"Lys His Lys [ C18 H33 N7 O4, overall=78.44, db=78.44, METLIN ID=20693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His Lys","Ionization mode":"-","Mass":"471.2818","Retention Time":"7.1819997","Score":"78.44","KEGG ID":"","MS1 Composite Spectrum":"(470.2746, 7826.73)(471.277, 1714.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N7 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Leu +1.369","Annotations":"Lys Leu [ C12 H25 N3 O3, overall=83.74, db=83.74, METLIN ID=23967 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Leu +1.369","Ionization mode":"+","Mass":"259.1902","Retention Time":"1.369","Score":"83.74","KEGG ID":"","MS1 Composite Spectrum":"(282.1797, 3571.76)(260.1975, 53704.54)(261.1999, 9015.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Trp -9.258333","Annotations":"Lys Lys Trp [ C23 H36 N6 O4, overall=77.78, db=77.78, METLIN ID=23569 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Trp -9.258333","Ionization mode":"-","Mass":"460.2784","Retention Time":"9.258333","Score":"77.78","KEGG ID":"","MS1 Composite Spectrum":"(459.2711, 10484.67)(460.2748, 3020.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N6 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Pro +1.0523334","Annotations":"Lys Pro [ C11 H21 N3 O3, overall=78.30, db=78.30, METLIN ID=23888 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Pro +1.0523334","Ionization mode":"+","Mass":"243.1587","Retention Time":"1.0523334","Score":"78.3","KEGG ID":"","MS1 Composite Spectrum":"(244.166, 28103.01)(245.1656, 4170.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Ser","Annotations":"Lys Ser [ C9 H19 N3 O4, overall=48.75, db=48.75, METLIN ID=23722 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Ser","Ionization mode":"+","Mass":"238.0973","Retention Time":"3.1336668","Score":"48.75","KEGG ID":"","MS1 Composite Spectrum":"(239.1028, 4405.81)(240.0977, 1033.59)(256.1291, 5460.36)(257.121, 1980.96)(477.2014, 5211.49)(478.2048, 1371.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lys-Nap-OH","Annotations":"Lys-Nap-OH [ C24 H25 N3 O6, overall=60.78, db=60.78, METLIN ID=65329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys-Nap-OH","Ionization mode":"+","Mass":"451.1727","Retention Time":"1.4000001","Score":"60.78","KEGG ID":"","MS1 Composite Spectrum":"(434.1778, 1869.41)(474.1627, 3609.48)(475.174, 1601.96)(476.1669, 3455.4)(477.1664, 484.34)(452.1795, 5081.08)(453.1946, 1802.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H25 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lys-Val-OH +1.3976666","Annotations":"Lys-Val-OH [ C16 H23 N3 O6, overall=60.99, db=60.99, METLIN ID=65128 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys-Val-OH +1.3976666","Ionization mode":"+","Mass":"370.1832","Retention Time":"1.3976666","Score":"60.99","KEGG ID":"","MS1 Composite Spectrum":"(371.1927, 4729.22)(372.1955, 1866.9)(388.2152, 1444.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"M 344 +11.351334","Annotations":"M 344 [ C16 H25 N3 O3, overall=52.05, db=52.05, CAS ID=251456-60-7, METLIN ID=45479 ]","CAS Number":"251456-60-7","ChEBI ID":"","Compound Name":"M 344 +11.351334","Ionization mode":"+","Mass":"324.2173","Retention Time":"11.351334","Score":"52.05","KEGG ID":"","MS1 Composite Spectrum":"(325.2245, 5383.74)(326.2299, 1568.75)(327.2163, 1718.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"M 344 +4.715667","Annotations":"M 344 [ C16 H25 N3 O3, overall=82.42, db=82.42, CAS ID=251456-60-7, METLIN ID=45479 ]","CAS Number":"251456-60-7","ChEBI ID":"","Compound Name":"M 344 +4.715667","Ionization mode":"+","Mass":"307.1901","Retention Time":"4.715667","Score":"82.42","KEGG ID":"","MS1 Composite Spectrum":"(308.1974, 10968.33)(309.1992, 2309.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Maculosin +3.618","Annotations":"Maculosin [ C14 H16 N2 O3, overall=68.02, db=68.02, CAS ID=4549-02-4, KEGG ID=C10605, METLIN ID=68423 ]","CAS Number":"2/4/4549","ChEBI ID":"","Compound Name":"Maculosin +3.618","Ionization mode":"+","Mass":"260.1174","Retention Time":"3.618","Score":"68.02","KEGG ID":"C10605","MS1 Composite Spectrum":"(261.1247, 10859.01)(262.1257, 1068.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Madecassic Acid","Annotations":"Madecassic Acid [ C30 H48 O6, overall=68.88, db=68.88, CAS ID=18449-41-7, METLIN ID=43874 ]","CAS Number":"18449-41-7","ChEBI ID":"","Compound Name":"Madecassic Acid","Ionization mode":"+","Mass":"504.345","Retention Time":"6.8553333","Score":"68.88","KEGG ID":"","MS1 Composite Spectrum":"(527.3338, 4419.03)(528.337, 1860.02)(522.3794, 2666.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Magnoshinin -6.6416664","Annotations":"Magnoshinin [ C24 H30 O6, overall=82.71, db=82.71, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ]","CAS Number":"86702-02-5","ChEBI ID":"","Compound Name":"Magnoshinin -6.6416664","Ionization mode":"-","Mass":"414.2061","Retention Time":"6.6416664","Score":"82.71","KEGG ID":"C10658","MS1 Composite Spectrum":"(413.1989, 9334.58)(414.2022, 2594.02)(415.2022, 975.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Malyngamide C","Annotations":"Malyngamide C [ C24 H38 Cl N O5, overall=52.70, db=52.70, METLIN ID=65385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malyngamide C","Ionization mode":"+","Mass":"455.2421","Retention Time":"7.799333","Score":"52.7","KEGG ID":"","MS1 Composite Spectrum":"(478.2374, 1357.7)(456.2494, 8518.43)(457.2525, 2836.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 Cl N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"m-Aminophenol +1.2426667","Annotations":"m-Aminophenol [ C6 H7 N O, overall=87.02, db=87.02, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ]","CAS Number":"591-27-5","ChEBI ID":"","Compound Name":"m-Aminophenol +1.2426667","Ionization mode":"+","Mass":"87.0712","Retention Time":"1.2426667","Score":"87.02","KEGG ID":"C05058","MS1 Composite Spectrum":"(110.0604, 318919.28)(111.0635, 23779.69)(197.1293, 3339.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Mannosyl-1beta-phosphomycoketide C34","Annotations":"Mannosyl-1beta-phosphomycoketide C34 [ C40 H81 O9 P, overall=62.61, db=62.61, Lipid ID=LMPK01000061, METLIN ID=82404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mannosyl-1beta-phosphomycoketide C34","Ionization mode":"-","Mass":"782.5685","Retention Time":"9.708","Score":"62.61","KEGG ID":"","MS1 Composite Spectrum":"(781.5612, 7499.85)(782.5652, 3829.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H81 O9 P","Frequency":"3","HMP ID":"","LMP ID":"LMPK01000061"},{"Metabolite":"MC-207,110 +7.7816663","Annotations":"MC-207,110 [ C25 H30 N6 O2, overall=69.05, db=69.05, KEGG ID=C11602, METLIN ID=69123 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MC-207,110 +7.7816663","Ionization mode":"+","Mass":"446.2433","Retention Time":"7.7816663","Score":"69.05","KEGG ID":"C11602","MS1 Composite Spectrum":"(447.2506, 10741.26)(448.2533, 3760.28)(449.2532, 2945.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 N6 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"MCI-186","Annotations":"MCI-186 [ C10 H10 N2 O, overall=84.46, db=84.46, CAS ID=89-25-8, KEGG ID=C13008, METLIN ID=44360, HMP ID=HMDB06240 ]","CAS Number":"89-25-8","ChEBI ID":"","Compound Name":"MCI-186","Ionization mode":"+","Mass":"196.0615","Retention Time":"3.8339999","Score":"84.46","KEGG ID":"C13008","MS1 Composite Spectrum":"(197.0684, 33588.59)(198.0728, 3720.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O","Frequency":"3","HMP ID":"HMDB06240","LMP ID":""},{"Metabolite":"Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole)","Annotations":"Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole) [ C14 H11 N3 O, overall=47.54, db=47.54, CAS ID=52329-60-9, METLIN ID=1077 ]","CAS Number":"52329-60-9","ChEBI ID":"","Compound Name":"Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole)","Ionization mode":"+","Mass":"254.1163","Retention Time":"9.672334","Score":"47.54","KEGG ID":"","MS1 Composite Spectrum":"(237.1121, 2321.07)(255.1239, 2585.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H11 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Mebrofenin","Annotations":"Mebrofenin [ C15 H19 Br N2 O5, overall=78.10, db=78.10, CAS ID=, METLIN ID=43234 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mebrofenin","Ionization mode":"-","Mass":"446.07","Retention Time":"7.403667","Score":"78.1","KEGG ID":"","MS1 Composite Spectrum":"(445.0628, 8512.29)(446.0652, 2061.27)(447.0604, 5030.77)(448.0622, 1310.91)(449.0589, 1162.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 Br N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQx","Annotations":"MeIQx [ C11 H11 N5, overall=72.58, db=72.58, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ]","CAS Number":"77500-04-0","ChEBI ID":"","Compound Name":"MeIQx","Ionization mode":"+","Mass":"213.1014","Retention Time":"1.281","Score":"72.58","KEGG ID":"C19255","MS1 Composite Spectrum":"(196.098, 1639.45)(214.1084, 11728.9)(215.1082, 2147.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Met His Met","Annotations":"Met His Met [ C16 H27 N5 O4 S2, overall=72.37, db=72.37, METLIN ID=21688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met His Met","Ionization mode":"-","Mass":"463.1521","Retention Time":"1.4036666","Score":"72.37","KEGG ID":"","MS1 Composite Spectrum":"(462.1449, 7208.65)(463.1491, 1648.11)(464.1557, 761.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N5 O4 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl","Annotations":"Metalaxyl [ C15 H21 N O4, overall=67.67, db=67.67, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl","Ionization mode":"+","Mass":"296.174","Retention Time":"4.6803336","Score":"67.67","KEGG ID":"C10947","MS1 Composite Spectrum":"(297.1812, 12063.22)(298.1815, 2629.54)(299.1801, 1274.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Methitural","Annotations":"Methitural [ C12 H20 N2 O2 S2, overall=64.12, db=64.12, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ]","CAS Number":"467-43-6","ChEBI ID":"","Compound Name":"Methitural","Ionization mode":"-","Mass":"348.1177","Retention Time":"1.645","Score":"64.12","KEGG ID":"C07558","MS1 Composite Spectrum":"(347.1104, 5594.84)(348.1147, 856.84)(349.1055, 2670.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O2 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Methoprotryne +5.237334","Annotations":"Methoprotryne [ C11 H21 N5 O S, overall=72.24, db=72.24, CAS ID=841-06-5, KEGG ID=C19104, METLIN ID=72846 ]","CAS Number":"841-06-5","ChEBI ID":"","Compound Name":"Methoprotryne +5.237334","Ionization mode":"+","Mass":"271.1476","Retention Time":"5.237334","Score":"72.24","KEGG ID":"C19104","MS1 Composite Spectrum":"(565.2847, 1890.19)(272.1542, 2609.58)(289.1817, 11575.06)(290.1832, 1398.57)(543.3016, 8769.71)(544.3041, 3189.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N5 O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl jasmonate +3.798","Annotations":"Methyl jasmonate [ C13 H20 O3, overall=79.62, db=79.62, Lipid ID=LMFA02020010, CAS ID=39924-52-2, KEGG ID=C11512, METLIN ID=3361 ]","CAS Number":"39924-52-2","ChEBI ID":"","Compound Name":"Methyl jasmonate +3.798","Ionization mode":"+","Mass":"246.1224","Retention Time":"3.798","Score":"79.62","KEGG ID":"C11512","MS1 Composite Spectrum":"(247.1296, 18774.42)(248.1354, 2748.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA02020010"},{"Metabolite":"Methyldopate +1.2066666","Annotations":"Methyldopate [ C12 H17 N O4, overall=72.63, db=72.63, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +1.2066666","Ionization mode":"+","Mass":"239.1163","Retention Time":"1.2066666","Score":"72.63","KEGG ID":"","MS1 Composite Spectrum":"(240.1238, 16731.52)(241.1264, 3764.8)(242.1199, 1375.17)(257.1502, 1368.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate +4.2133336","Annotations":"Methyldopate [ C12 H17 N O4, overall=76.63, db=76.63, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +4.2133336","Ionization mode":"+","Mass":"239.1165","Retention Time":"4.2133336","Score":"76.63","KEGG ID":"","MS1 Composite Spectrum":"(240.1238, 16026.82)(241.1262, 3079.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Methylsuccinic acid +1.0386666","Annotations":"Methylsuccinic acid [ C5 H8 O4, overall=47.33, db=47.33, Lipid ID=LMFA01170119, CAS ID=498-21-5, KEGG ID=C08645, METLIN ID=3710, HMP ID=HMDB01844 ]","CAS Number":"498-21-5","ChEBI ID":"","Compound Name":"Methylsuccinic acid +1.0386666","Ionization mode":"+","Mass":"132.0428","Retention Time":"1.0386666","Score":"47.33","KEGG ID":"C08645","MS1 Composite Spectrum":"(287.075, 1770.62)(133.0521, 2202.18)(150.0763, 10638.04)(282.1204, 2476.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O4","Frequency":"3","HMP ID":"HMDB01844","LMP ID":"LMFA01170119"},{"Metabolite":"Mezerein -3.7793334","Annotations":"Mezerein [ C38 H38 O10, overall=62.65, db=62.65, CAS ID=34807-41-5, KEGG ID=C09134, METLIN ID=67456 ]","CAS Number":"34807-41-5","ChEBI ID":"","Compound Name":"Mezerein -3.7793334","Ionization mode":"-","Mass":"714.2703","Retention Time":"3.7793334","Score":"62.65","KEGG ID":"C09134","MS1 Composite Spectrum":"(713.263, 3706.31)(714.2658, 1100.72)(715.2599, 1509.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H38 O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"MG(16:1(9Z)/0:0/0:0) +12.699333","Annotations":"MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=46.14, db=46.14, METLIN ID=62347, HMP ID=HMDB11565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:1(9Z)/0:0/0:0) +12.699333","Ionization mode":"+","Mass":"328.2609","Retention Time":"12.699333","Score":"46.14","KEGG ID":"","MS1 Composite Spectrum":"(351.2499, 3732.85)(346.2938, 1278.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O4","Frequency":"3","HMP ID":"HMDB11565","LMP ID":""},{"Metabolite":"MG(20:0/0:0/0:0)","Annotations":"MG(20:0/0:0/0:0) [ C23 H46 O4, overall=80.06, db=80.06, METLIN ID=62354, HMP ID=HMDB11572 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(20:0/0:0/0:0)","Ionization mode":"+","Mass":"386.3395","Retention Time":"14.486667","Score":"80.06","KEGG ID":"","MS1 Composite Spectrum":"(409.3288, 6614.06)(410.3313, 1888.68)(387.3463, 1645.59)(404.3733, 1898.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 O4","Frequency":"3","HMP ID":"HMDB11572","LMP ID":""},{"Metabolite":"Microlenin -7.455","Annotations":"Microlenin [ C29 H34 O7, overall=84.13, db=84.13, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -7.455","Ionization mode":"-","Mass":"494.2299","Retention Time":"7.455","Score":"84.13","KEGG ID":"C09510","MS1 Composite Spectrum":"(987.4553, 769.93)(493.2226, 17575.19)(494.2253, 4712.75)(495.2246, 1779.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin -8.255666","Annotations":"Microlenin [ C29 H34 O7, overall=89.50, db=89.50, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -8.255666","Ionization mode":"-","Mass":"494.23","Retention Time":"8.255666","Score":"89.5","KEGG ID":"C09510","MS1 Composite Spectrum":"(987.4554, 2372.19)(988.4587, 1816.83)(493.2226, 22352.99)(494.2258, 6123.22)(495.2253, 2015.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-","Annotations":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- [ C17 H28 N2 O8, overall=70.11, db=70.11, CAS ID=, METLIN ID=1766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-","Ionization mode":"-","Mass":"388.1852","Retention Time":"7.404","Score":"70.11","KEGG ID":"","MS1 Composite Spectrum":"(387.178, 5922.73)(388.1819, 1661.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 N2 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo +6.329333","Annotations":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo [ C28 H44 F2 O3, overall=64.86, db=64.86, Lipid ID=LMST03020316, METLIN ID=42251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo +6.329333","Ionization mode":"+","Mass":"471.2814","Retention Time":"6.329333","Score":"64.86","KEGG ID":"","MS1 Composite Spectrum":"(489.3153, 55274.99)(490.3188, 8810.77)(960.5944, 2954.66)(961.5984, 1823.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 F2 O3","Frequency":"3","HMP ID":"","LMP ID":"LMST03020316"},{"Metabolite":"MID84216:(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2","Annotations":"MID84216:(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 [ C40 H66 O15, overall=28.45, db=28.45, Lipid ID=LMST01080060, METLIN ID=84216 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID84216:(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2","Ionization mode":"+","Mass":"401.7301","Retention Time":"0.898","Score":"28.45","KEGG ID":"","MS1 Composite Spectrum":"(402.7339, 3287.43)(804.4694, 7120.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H66 O15","Frequency":"3","HMP ID":"","LMP ID":"LMST01080060"},{"Metabolite":"Midodrine -3.4063332","Annotations":"Midodrine [ C12 H18 N2 O4, overall=77.21, db=77.21, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine -3.4063332","Ionization mode":"-","Mass":"300.1311","Retention Time":"3.4063332","Score":"77.21","KEGG ID":"C07890","MS1 Composite Spectrum":"(299.1239, 9382.18)(300.1255, 1569.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Minoxidil-O-glucuronide","Annotations":"Minoxidil-O-glucuronide [ C15 H23 N5 O7, overall=76.53, db=76.53, CAS ID=56828-40-1, METLIN ID=1320 ]","CAS Number":"56828-40-1","ChEBI ID":"","Compound Name":"Minoxidil-O-glucuronide","Ionization mode":"+","Mass":"385.158","Retention Time":"0.9343333","Score":"76.53","KEGG ID":"","MS1 Composite Spectrum":"(368.1555, 5186.82)(386.1653, 16441.34)(387.1676, 2852.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N5 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Monocerin","Annotations":"Monocerin [ C16 H20 O6, overall=82.58, db=82.58, CAS ID=30270-60-1, KEGG ID=C09953, METLIN ID=68040 ]","CAS Number":"30270-60-1","ChEBI ID":"","Compound Name":"Monocerin","Ionization mode":"+","Mass":"308.1265","Retention Time":"8.3566675","Score":"82.58","KEGG ID":"C09953","MS1 Composite Spectrum":"(291.1229, 6102.04)(331.1157, 21735.3)(332.119, 4621.32)(309.1339, 23427.78)(310.138, 4384.53)(326.1601, 5303.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline +4.306","Annotations":"Monocrotaline [ C16 H23 N O6, overall=54.61, db=54.61, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline +4.306","Ionization mode":"+","Mass":"342.1793","Retention Time":"4.306","Score":"54.61","KEGG ID":"C10350","MS1 Composite Spectrum":"(343.1866, 7311.32)(344.1852, 2324.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Mycosporine +1.6486667","Annotations":"Mycosporine [ C11 H19 N O6, overall=65.70, db=65.70, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ]","CAS Number":"59719-29-8","ChEBI ID":"","Compound Name":"Mycosporine +1.6486667","Ionization mode":"+","Mass":"261.1222","Retention Time":"1.6486667","Score":"65.7","KEGG ID":"C10607","MS1 Composite Spectrum":"(262.1294, 47951.89)(263.1221, 9544.68)(264.1225, 2045.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N(6)-Methyllysine","Annotations":"N(6)-Methyllysine [ C7 H16 N2 O2, overall=85.64, db=85.64, CAS ID=1188-07-4, KEGG ID=C02728, METLIN ID=58082, HMP ID=HMDB02038 ]","CAS Number":"1188-07-4","ChEBI ID":"","Compound Name":"N(6)-Methyllysine","Ionization mode":"+","Mass":"160.1217","Retention Time":"1.2486666","Score":"85.64","KEGG ID":"C02728","MS1 Composite Spectrum":"(143.118, 18299.04)(144.1193, 2584.61)(161.1289, 113007.98)(162.1313, 11310.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O2","Frequency":"3","HMP ID":"HMDB02038","LMP ID":""},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine +3.7616665","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=93.77, db=93.77, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ]","CAS Number":"2018-66-8","ChEBI ID":"","Compound Name":"N(alpha)-Benzyloxycarbonyl-L-leucine +3.7616665","Ionization mode":"+","Mass":"265.1327","Retention Time":"3.7616665","Score":"93.77","KEGG ID":"C04335","MS1 Composite Spectrum":"(266.14, 443832.2)(267.1427, 74298.67)(268.1446, 9023.0)(269.1504, 984.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Diethylphenylacetamide +3.7833335","Annotations":"N,N-Diethylphenylacetamide [ C12 H17 N O, overall=66.77, db=66.77, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ]","CAS Number":"2431-96-1","ChEBI ID":"","Compound Name":"N,N-Diethylphenylacetamide +3.7833335","Ionization mode":"+","Mass":"191.1311","Retention Time":"3.7833335","Score":"66.77","KEGG ID":"C10938","MS1 Composite Spectrum":"(192.1384, 9368.27)(193.1417, 2422.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylvenlafaxine","Annotations":"N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=61.68, db=61.68, CAS ID=135308-74-6, METLIN ID=3007 ]","CAS Number":"135308-74-6","ChEBI ID":"","Compound Name":"N,O-Didesmethylvenlafaxine","Ionization mode":"+","Mass":"249.1728","Retention Time":"5.8176665","Score":"61.68","KEGG ID":"","MS1 Composite Spectrum":"(250.1801, 5488.99)(251.1833, 1947.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N?,N?,N?-Trimethyllysine +0.90166664","Annotations":"N?,N?,N?-Trimethyllysine [ C9 H21 N2 O2, overall=94.59, db=94.59, CAS ID=55528-53-5, KEGG ID=C03793, METLIN ID=44794 ]","CAS Number":"55528-53-5","ChEBI ID":"","Compound Name":"N?,N?,N?-Trimethyllysine +0.90166664","Ionization mode":"+","Mass":"188.1535","Retention Time":"0.90166664","Score":"94.59","KEGG ID":"C03793","MS1 Composite Spectrum":"(211.1423, 5771.47)(189.1608, 277172.9)(190.1639, 30827.33)(191.166, 2994.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-[(diphenylmethoxy)acetyl]-Glutamine","Annotations":"N-[(diphenylmethoxy)acetyl]-Glutamine [ C20 H22 N2 O5, overall=80.48, db=80.48, CAS ID=, METLIN ID=2322 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-[(diphenylmethoxy)acetyl]-Glutamine","Ionization mode":"+","Mass":"387.1796","Retention Time":"4.8696666","Score":"80.48","KEGG ID":"","MS1 Composite Spectrum":"(388.1869, 9545.54)(389.1894, 2553.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N1,N12-Diacetylspermine +6.7706666","Annotations":"N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=39.12, db=39.12, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ]","CAS Number":"61345-83-3","ChEBI ID":"","Compound Name":"N1,N12-Diacetylspermine +6.7706666","Ionization mode":"+","Mass":"308.2154","Retention Time":"6.7706666","Score":"39.12","KEGG ID":"C03413","MS1 Composite Spectrum":"(309.2245, 3865.13)(326.2521, 1776.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 N4 O2","Frequency":"3","HMP ID":"HMDB02172","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate -1.6153334","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=71.30, db=71.30, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate -1.6153334","Ionization mode":"-","Mass":"203.0788","Retention Time":"1.6153334","Score":"71.3","KEGG ID":"C12986","MS1 Composite Spectrum":"(202.0716, 13846.24)(203.0736, 2241.85)(248.0762, 846.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate -3.4383335","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=78.02, db=78.02, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate -3.4383335","Ionization mode":"-","Mass":"203.079","Retention Time":"3.4383335","Score":"78.02","KEGG ID":"C12986","MS1 Composite Spectrum":"(202.0717, 8521.19)(203.077, 1063.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N3'-Acetylgentamicin -8.398334","Annotations":"N3'-Acetylgentamicin [ C19 H36 N4 O11, overall=59.33, db=59.33, KEGG ID=C03009, METLIN ID=65881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N3'-Acetylgentamicin -8.398334","Ionization mode":"-","Mass":"542.2449","Retention Time":"8.398334","Score":"59.33","KEGG ID":"C03009","MS1 Composite Spectrum":"(541.2377, 3534.85)(542.2419, 1266.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 N4 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Methyl-2'-deoxyadenosine +0.9293334","Annotations":"N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=82.82, db=82.82, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ]","CAS Number":"2002-35-9","ChEBI ID":"","Compound Name":"N6-Methyl-2'-deoxyadenosine +0.9293334","Ionization mode":"+","Mass":"265.1165","Retention Time":"0.9293334","Score":"82.82","KEGG ID":"C03795","MS1 Composite Spectrum":"(266.1238, 46649.7)(267.1273, 5963.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylmuramic acid +2.2473333","Annotations":"N-Acetylmuramic acid [ C11 H19 N O8, overall=43.38, db=43.38, CAS ID=10597-89-4, KEGG ID=C02713, METLIN ID=3421 ]","CAS Number":"10597-89-4","ChEBI ID":"","Compound Name":"N-Acetylmuramic acid +2.2473333","Ionization mode":"+","Mass":"293.1121","Retention Time":"2.2473333","Score":"43.38","KEGG ID":"C02713","MS1 Composite Spectrum":"(316.1014, 3553.63)(294.1192, 2695.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylneuraminic Acid -0.95600003","Annotations":"N-Acetylneuraminic Acid [ C11 H19 N O9, overall=73.36, db=73.36, CAS ID=131-48-6, KEGG ID=C00270, METLIN ID=24101, HMP ID=HMDB00800 ]","CAS Number":"131-48-6","ChEBI ID":"","Compound Name":"N-Acetylneuraminic Acid -0.95600003","Ionization mode":"-","Mass":"309.105","Retention Time":"0.95600003","Score":"73.36","KEGG ID":"C00270","MS1 Composite Spectrum":"(308.0974, 7462.07)(309.0995, 1218.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O9","Frequency":"3","HMP ID":"HMDB00800","LMP ID":""},{"Metabolite":"N-Benzyloxycarbonylglycine +3.0773335","Annotations":"N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=78.49, db=78.49, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ]","CAS Number":"1138-80-3","ChEBI ID":"","Compound Name":"N-Benzyloxycarbonylglycine +3.0773335","Ionization mode":"+","Mass":"209.0699","Retention Time":"3.0773335","Score":"78.49","KEGG ID":"C03710","MS1 Composite Spectrum":"(210.0772, 13652.52)(211.0787, 1751.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butyl-2-cyanoacrylate +6.4513335","Annotations":"n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=66.76, db=66.76, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ]","CAS Number":"25154-80-7","ChEBI ID":"","Compound Name":"n-Butyl-2-cyanoacrylate +6.4513335","Ionization mode":"+","Mass":"153.0795","Retention Time":"6.4513335","Score":"66.76","KEGG ID":"C13415","MS1 Composite Spectrum":"(176.0715, 3761.75)(154.087, 6160.58)(324.2006, 4303.95)(307.1664, 10970.5)(308.1722, 2830.22)(309.16, 896.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide +3.892","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=47.60, db=47.60, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide +3.892","Ionization mode":"+","Mass":"127.0998","Retention Time":"3.892","Score":"47.6","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.1072, 3124.55)(145.1336, 9059.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethyltamoxifen","Annotations":"N-Desmethyltamoxifen [ C25 H27 N O, overall=68.52, db=68.52, CAS ID=31750-48-8, KEGG ID=C16546, METLIN ID=707 ]","CAS Number":"31750-48-8","ChEBI ID":"","Compound Name":"N-Desmethyltamoxifen","Ionization mode":"+","Mass":"379.193","Retention Time":"6.1200004","Score":"68.52","KEGG ID":"C16546","MS1 Composite Spectrum":"(380.2003, 4929.18)(381.1999, 1622.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H27 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethyltolmetin +3.8516667","Annotations":"N-Desmethyltolmetin [ C14 H13 N O3, overall=80.45, db=80.45, CAS ID=83263-12-1, METLIN ID=2872 ]","CAS Number":"83263-12-1","ChEBI ID":"","Compound Name":"N-Desmethyltolmetin +3.8516667","Ionization mode":"+","Mass":"243.0906","Retention Time":"3.8516667","Score":"80.45","KEGG ID":"","MS1 Composite Spectrum":"(244.0979, 25490.26)(245.1018, 5443.02)(246.1073, 1467.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Despropylpergolide","Annotations":"N-Despropylpergolide [ C16 H20 N2 S, overall=50.55, db=50.55, CAS ID=72821-91-1, METLIN ID=1790 ]","CAS Number":"72821-91-1","ChEBI ID":"","Compound Name":"N-Despropylpergolide","Ionization mode":"+","Mass":"272.1378","Retention Time":"3.2450001","Score":"50.55","KEGG ID":"","MS1 Composite Spectrum":"(295.1296, 2041.51)(273.1451, 16336.29)(274.1438, 3279.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Glucosylarylamine +1.403","Annotations":"N-D-Glucosylarylamine [ C12 H17 N O5, overall=47.45, db=47.45, KEGG ID=C03142, METLIN ID=65913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Glucosylarylamine +1.403","Ionization mode":"+","Mass":"272.1374","Retention Time":"1.403","Score":"47.45","KEGG ID":"C03142","MS1 Composite Spectrum":"(255.1341, 7361.95)(273.1447, 8358.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-docosahexaenoyl histidine","Annotations":"N-docosahexaenoyl histidine [ C28 H39 N3 O3, overall=88.03, db=88.03, Lipid ID=LMFA08020134, METLIN ID=75516 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-docosahexaenoyl histidine","Ionization mode":"+","Mass":"487.2791","Retention Time":"6.6683335","Score":"88.03","KEGG ID":"","MS1 Composite Spectrum":"(488.2864, 20554.72)(489.289, 5887.76)(490.2919, 1411.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H39 N3 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA08020134"},{"Metabolite":"N-D-Ribosylpurine +1.2583333","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=76.13, db=76.13, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine +1.2583333","Ionization mode":"+","Mass":"274.0676","Retention Time":"1.2583333","Score":"76.13","KEGG ID":"C15586","MS1 Composite Spectrum":"(257.0649, 1386.51)(275.0741, 9919.1)(276.0777, 1757.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine -3.5293334","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=81.98, db=81.98, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine -3.5293334","Ionization mode":"-","Mass":"298.0908","Retention Time":"3.5293334","Score":"81.98","KEGG ID":"C15586","MS1 Composite Spectrum":"(297.0835, 5472.49)(298.088, 800.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Neoilludin A +6.1773334","Annotations":"Neoilludin A [ C15 H22 O6, overall=71.92, db=71.92, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A +6.1773334","Ionization mode":"+","Mass":"298.1433","Retention Time":"6.1773334","Score":"71.92","KEGG ID":"C19956","MS1 Composite Spectrum":"(321.1327, 9669.98)(322.1353, 1975.69)(299.15, 3784.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Neolinderatone","Annotations":"Neolinderatone [ C35 H44 O4, overall=59.46, db=59.46, Lipid ID=LMPK12140211, METLIN ID=52700 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neolinderatone","Ionization mode":"+","Mass":"511.2987","Retention Time":"12.349999","Score":"59.46","KEGG ID":"","MS1 Composite Spectrum":"(529.3328, 6629.74)(530.3374, 1550.83)(1040.6337, 4235.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPK12140211"},{"Metabolite":"N-Fluorenylacetamide","Annotations":"N-Fluorenylacetamide [ C15 H13 N O, overall=63.59, db=63.59, CAS ID=27215-65-2, KEGG ID=C02778, METLIN ID=516 ]","CAS Number":"27215-65-2","ChEBI ID":"","Compound Name":"N-Fluorenylacetamide","Ionization mode":"+","Mass":"223.0966","Retention Time":"1.3966666","Score":"63.59","KEGG ID":"C02778","MS1 Composite Spectrum":"(224.1053, 12324.83)(225.1172, 3178.16)(241.1287, 9938.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxypentobarbital","Annotations":"N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=97.97, db=97.97, CAS ID=62298-51-5, METLIN ID=1765 ]","CAS Number":"62298-51-5","ChEBI ID":"","Compound Name":"N-Hydroxypentobarbital","Ionization mode":"+","Mass":"242.1273","Retention Time":"3.6686668","Score":"97.97","KEGG ID":"","MS1 Composite Spectrum":"(243.1347, 29640.29)(244.1371, 4163.75)(260.161, 58925.25)(261.1635, 8241.11)(262.1649, 1870.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Nicotinate D-ribonucleoside +1.212","Annotations":"Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=94.24, db=94.24, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nicotinate D-ribonucleoside +1.212","Ionization mode":"+","Mass":"255.0755","Retention Time":"1.212","Score":"94.24","KEGG ID":"C05841","MS1 Composite Spectrum":"(278.0644, 3854.92)(256.0828, 585342.4)(257.0857, 78595.99)(258.0876, 11493.45)(259.0895, 1398.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N O6","Frequency":"3","HMP ID":"HMDB06809","LMP ID":""},{"Metabolite":"Nicotinate D-ribonucleoside +1.3483334","Annotations":"Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=74.97, db=74.97, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nicotinate D-ribonucleoside +1.3483334","Ionization mode":"+","Mass":"255.0754","Retention Time":"1.3483334","Score":"74.97","KEGG ID":"C05841","MS1 Composite Spectrum":"(256.0827, 30686.23)(257.0848, 5338.0)(273.1143, 5173.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N O6","Frequency":"3","HMP ID":"HMDB06809","LMP ID":""},{"Metabolite":"N-isovalerylglycine +1.172","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=66.09, db=66.09, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine +1.172","Ionization mode":"+","Mass":"159.0901","Retention Time":"1.172","Score":"66.09","KEGG ID":"","MS1 Composite Spectrum":"(160.0974, 19718.44)(161.0974, 3041.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Nitramine","Annotations":"Nitramine [ C10 H19 N O, overall=84.30, db=84.30, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ]","CAS Number":"49620-06-6","ChEBI ID":"","Compound Name":"Nitramine","Ionization mode":"+","Mass":"186.1737","Retention Time":"4.2479997","Score":"84.3","KEGG ID":"C10163","MS1 Composite Spectrum":"(187.1809, 13878.89)(188.184, 2040.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-methyl-Gabapentin","Annotations":"N-methyl-Gabapentin [ C10 H19 N O2, overall=58.49, db=58.49, CAS ID=102937-74-6, METLIN ID=2992 ]","CAS Number":"102937-74-6","ChEBI ID":"","Compound Name":"N-methyl-Gabapentin","Ionization mode":"+","Mass":"185.1424","Retention Time":"7.318334","Score":"58.49","KEGG ID":"","MS1 Composite Spectrum":"(186.1497, 6202.35)(187.15, 1439.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine +3.582","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=87.05, db=87.05, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine +3.582","Ionization mode":"+","Mass":"172.1579","Retention Time":"3.582","Score":"87.05","KEGG ID":"C06184","MS1 Composite Spectrum":"(173.1652, 54609.92)(174.1683, 5697.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine +4.096667","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=86.10, db=86.10, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine +4.096667","Ionization mode":"+","Mass":"155.1315","Retention Time":"4.096667","Score":"86.1","KEGG ID":"C06184","MS1 Composite Spectrum":"(156.1384, 4392.89)(173.1653, 99838.04)(174.1687, 10705.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N'-Nitrosoanabasine -14.092","Annotations":"N'-Nitrosoanabasine [ C10 H13 N3 O, overall=54.59, db=54.59, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ]","CAS Number":"37620-20-5","ChEBI ID":"","Compound Name":"N'-Nitrosoanabasine -14.092","Ionization mode":"-","Mass":"237.112","Retention Time":"14.092","Score":"54.59","KEGG ID":"C19477","MS1 Composite Spectrum":"(236.105, 2547.46)(237.1083, 905.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-nonanoyl-L-Homoserine lactone","Annotations":"N-nonanoyl-L-Homoserine lactone [ C13 H23 N O3, overall=85.57, db=85.57, CAS ID=177158-21-3, METLIN ID=45725 ]","CAS Number":"177158-21-3","ChEBI ID":"","Compound Name":"N-nonanoyl-L-Homoserine lactone","Ionization mode":"+","Mass":"258.1949","Retention Time":"3.3326666","Score":"85.57","KEGG ID":"","MS1 Composite Spectrum":"(259.2022, 28660.9)(260.2054, 4250.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Nobilin","Annotations":"Nobilin [ C20 H26 O5, overall=62.16, db=62.16, CAS ID=31824-11-0, KEGG ID=C09518, METLIN ID=67770 ]","CAS Number":"31824-11-0","ChEBI ID":"","Compound Name":"Nobilin","Ionization mode":"+","Mass":"346.1788","Retention Time":"6.007","Score":"62.16","KEGG ID":"C09518","MS1 Composite Spectrum":"(369.17, 1284.32)(347.1859, 6679.19)(348.1846, 2092.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Oleoyl-L-Serine","Annotations":"N-Oleoyl-L-Serine [ C21 H39 N O4, overall=83.24, db=83.24, METLIN ID=45444 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Oleoyl-L-Serine","Ionization mode":"+","Mass":"369.2881","Retention Time":"12.329333","Score":"83.24","KEGG ID":"","MS1 Composite Spectrum":"(370.2954, 23092.43)(371.2988, 5821.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Nordihydrocodeine +6.5","Annotations":"Nordihydrocodeine [ C17 H21 N O3, overall=70.36, db=70.36, CAS ID=845-69-2, METLIN ID=2094 ]","CAS Number":"845-69-2","ChEBI ID":"","Compound Name":"Nordihydrocodeine +6.5","Ionization mode":"+","Mass":"304.179","Retention Time":"6.5","Score":"70.36","KEGG ID":"","MS1 Composite Spectrum":"(305.1863, 11928.09)(306.1897, 3433.45)(307.1799, 1374.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Norepinephrine sulfate","Annotations":"Norepinephrine sulfate [ C8 H11 N O6 S, overall=80.47, db=80.47, CAS ID=77469-51-3, METLIN ID=58089, HMP ID=HMDB02062 ]","CAS Number":"77469-51-3","ChEBI ID":"","Compound Name":"Norepinephrine sulfate","Ionization mode":"-","Mass":"249.0354","Retention Time":"1.39","Score":"80.47","KEGG ID":"","MS1 Composite Spectrum":"(248.0242, 10298.27)(249.0333, 1300.88)(250.0221, 818.37)(294.0271, 578.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O6 S","Frequency":"3","HMP ID":"HMDB02062","LMP ID":""},{"Metabolite":"Normeperidinic acid","Annotations":"Normeperidinic acid [ C12 H15 N O2, overall=45.92, db=45.92, CAS ID=3627-45-0, METLIN ID=1133 ]","CAS Number":"3627-45-0","ChEBI ID":"","Compound Name":"Normeperidinic acid","Ionization mode":"+","Mass":"227.0925","Retention Time":"1.4006667","Score":"45.92","KEGG ID":"","MS1 Composite Spectrum":"(228.1001, 19273.19)(455.1897, 6940.39)(456.1944, 2012.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Normeperidinic acid glucuronide +3.088","Annotations":"Normeperidinic acid glucuronide [ C18 H23 N O8, overall=71.30, db=71.30, CAS ID=71177-39-4, METLIN ID=1134 ]","CAS Number":"71177-39-4","ChEBI ID":"","Compound Name":"Normeperidinic acid glucuronide +3.088","Ionization mode":"+","Mass":"381.1431","Retention Time":"3.088","Score":"71.3","KEGG ID":"","MS1 Composite Spectrum":"(382.1504, 6867.29)(383.1574, 1386.17)(399.1855, 1934.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Normetanephrine sulfate","Annotations":"Normetanephrine sulfate [ C9 H13 N O6 S, overall=80.83, db=80.83, CAS ID=1215-29-8, METLIN ID=1595 ]","CAS Number":"1215-29-8","ChEBI ID":"","Compound Name":"Normetanephrine sulfate","Ionization mode":"+","Mass":"280.0719","Retention Time":"5.388334","Score":"80.83","KEGG ID":"","MS1 Composite Spectrum":"(281.0794, 13196.96)(282.0849, 1874.38)(283.0804, 1596.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O6 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Nostocyclopeptide A1","Annotations":"Nostocyclopeptide A1 [ C37 H56 N8 O9, overall=23.30, db=23.30, KEGG ID=C15723, METLIN ID=71054 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nostocyclopeptide A1","Ionization mode":"-","Mass":"802.4333","Retention Time":"0.891","Score":"23.3","KEGG ID":"C15723","MS1 Composite Spectrum":"(801.4205, 5494.46)(783.4183, 4745.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H56 N8 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-palmitoyl threonine","Annotations":"N-palmitoyl threonine [ C20 H39 N O4, overall=84.29, db=84.29, Lipid ID=LMFA08020107, METLIN ID=75489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl threonine","Ionization mode":"+","Mass":"357.2881","Retention Time":"6.7893333","Score":"84.29","KEGG ID":"","MS1 Composite Spectrum":"(358.2954, 15869.8)(359.2981, 3569.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H39 N O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA08020107"},{"Metabolite":"N-Phenyl-2-naphthylamine","Annotations":"N-Phenyl-2-naphthylamine [ C16 H13 N, overall=80.84, db=80.84, CAS ID=135-88-6, KEGG ID=C14694, METLIN ID=70267 ]","CAS Number":"135-88-6","ChEBI ID":"","Compound Name":"N-Phenyl-2-naphthylamine","Ionization mode":"+","Mass":"219.1036","Retention Time":"2.7110002","Score":"80.84","KEGG ID":"C14694","MS1 Composite Spectrum":"(220.1109, 137417.88)(221.1134, 14820.69)(222.1106, 509.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl glutamic acid +12.266999","Annotations":"N-stearoyl glutamic acid [ C23 H43 N O5, overall=97.57, db=97.57, Lipid ID=LMFA08020090, METLIN ID=75472 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl glutamic acid +12.266999","Ionization mode":"+","Mass":"413.3135","Retention Time":"12.266999","Score":"97.57","KEGG ID":"","MS1 Composite Spectrum":"(414.3208, 35635.34)(415.3242, 10158.11)(416.3277, 2044.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H43 N O5","Frequency":"3","HMP ID":"","LMP ID":"LMFA08020090"},{"Metabolite":"N-stearoyl glutamine +13.283666","Annotations":"N-stearoyl glutamine [ C23 H44 N2 O4, overall=82.19, db=82.19, Lipid ID=LMFA08020130, METLIN ID=75512 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl glutamine +13.283666","Ionization mode":"+","Mass":"429.3562","Retention Time":"13.283666","Score":"82.19","KEGG ID":"","MS1 Composite Spectrum":"(430.3635, 11944.94)(431.3676, 3078.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 N2 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA08020130"},{"Metabolite":"N-tetradecanoyl-L-Homoserine lactone +9.953","Annotations":"N-tetradecanoyl-L-Homoserine lactone [ C18 H33 N O3, overall=45.14, db=45.14, CAS ID=202284-87-5, METLIN ID=64716 ]","CAS Number":"202284-87-5","ChEBI ID":"","Compound Name":"N-tetradecanoyl-L-Homoserine lactone +9.953","Ionization mode":"+","Mass":"311.2451","Retention Time":"9.953","Score":"45.14","KEGG ID":"","MS1 Composite Spectrum":"(334.2344, 1966.06)(312.2524, 1956.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylcypholophine","Annotations":"O-Acetylcypholophine [ C20 H28 N2 O4, overall=98.02, db=98.02, CAS ID=26482-11-1, KEGG ID=C10564, METLIN ID=68387 ]","CAS Number":"26482-11-1","ChEBI ID":"","Compound Name":"O-Acetylcypholophine","Ionization mode":"+","Mass":"360.2059","Retention Time":"7.3063335","Score":"98.02","KEGG ID":"C10564","MS1 Composite Spectrum":"(383.1956, 14393.15)(384.1996, 3390.23)(361.2123, 58082.0)(362.2163, 13226.05)(363.2199, 2700.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylcypholophine -7.308333","Annotations":"O-Acetylcypholophine [ C20 H28 N2 O4, overall=81.04, db=81.04, CAS ID=26482-11-1, KEGG ID=C10564, METLIN ID=68387 ]","CAS Number":"26482-11-1","ChEBI ID":"","Compound Name":"O-Acetylcypholophine -7.308333","Ionization mode":"-","Mass":"360.2038","Retention Time":"7.308333","Score":"81.04","KEGG ID":"C10564","MS1 Composite Spectrum":"(359.1965, 10227.75)(360.1996, 2260.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylhomoserine +1.844","Annotations":"O-Acetylhomoserine [ C6 H11 N O4, overall=86.47, db=86.47, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ]","CAS Number":"7540-67-2","ChEBI ID":"","Compound Name":"O-Acetylhomoserine +1.844","Ionization mode":"+","Mass":"161.0694","Retention Time":"1.844","Score":"86.47","KEGG ID":"C01077","MS1 Composite Spectrum":"(144.0658, 2487.39)(184.0594, 7090.21)(162.0765, 32146.59)(163.0799, 2275.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Obtusilic acid +13.010667","Annotations":"Obtusilic acid [ C10 H18 O2, overall=56.96, db=56.96, Lipid ID=LMFA01030031, METLIN ID=34721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Obtusilic acid +13.010667","Ionization mode":"+","Mass":"170.1317","Retention Time":"13.010667","Score":"56.96","KEGG ID":"","MS1 Composite Spectrum":"(171.139, 5391.6)(172.1358, 1239.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01030031"},{"Metabolite":"Obtusilic acid +9.433333","Annotations":"Obtusilic acid [ C10 H18 O2, overall=52.32, db=52.32, Lipid ID=LMFA01030031, METLIN ID=34721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Obtusilic acid +9.433333","Ionization mode":"+","Mass":"170.131","Retention Time":"9.433333","Score":"52.32","KEGG ID":"","MS1 Composite Spectrum":"(171.1381, 5083.52)(172.1389, 1497.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01030031"},{"Metabolite":"Olomoucine +3.5513332","Annotations":"Olomoucine [ C15 H18 N6 O, overall=76.13, db=76.13, CAS ID=101622-51-9, METLIN ID=45229 ]","CAS Number":"101622-51-9","ChEBI ID":"","Compound Name":"Olomoucine +3.5513332","Ionization mode":"+","Mass":"298.1531","Retention Time":"3.5513332","Score":"76.13","KEGG ID":"","MS1 Composite Spectrum":"(299.1604, 18656.86)(300.1612, 3053.72)(316.1883, 1732.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N6 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"ortho-Aminoazotoluene","Annotations":"ortho-Aminoazotoluene [ C14 H15 N3, overall=69.40, db=69.40, CAS ID=97-56-3, KEGG ID=C19188, METLIN ID=72917 ]","CAS Number":"97-56-3","ChEBI ID":"","Compound Name":"ortho-Aminoazotoluene","Ionization mode":"+","Mass":"247.1063","Retention Time":"0.94","Score":"69.4","KEGG ID":"C19188","MS1 Composite Spectrum":"(248.1136, 15309.81)(249.1219, 2574.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H15 N3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Otonecine +1.3889999","Annotations":"Otonecine [ C9 H15 N O3, overall=62.00, db=62.00, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine +1.3889999","Ionization mode":"+","Mass":"185.1053","Retention Time":"1.3889999","Score":"62","KEGG ID":"C10356","MS1 Composite Spectrum":"(186.1126, 61677.33)(187.1117, 11621.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Oxyayanin-B","Annotations":"Oxyayanin-B [ C18 H16 O8, overall=78.93, db=78.93, Lipid ID=LMPK12113001, KEGG ID=C10116, METLIN ID=51413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxyayanin-B","Ionization mode":"-","Mass":"360.0837","Retention Time":"4.396667","Score":"78.93","KEGG ID":"C10116","MS1 Composite Spectrum":"(359.0764, 5592.79)(360.08, 1308.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O8","Frequency":"3","HMP ID":"","LMP ID":"LMPK12113001"},{"Metabolite":"PA(12:0/0:0)","Annotations":"PA(12:0/0:0) [ C15 H31 O7 P, overall=29.39, db=29.39, Lipid ID=LMGP10050015, METLIN ID=82334 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(12:0/0:0)","Ionization mode":"+","Mass":"354.1793","Retention Time":"3.665","Score":"29.39","KEGG ID":"","MS1 Composite Spectrum":"(377.1678, 1587.95)(355.1867, 5686.3)(356.1885, 1791.54)(357.1756, 1266.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 O7 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP10050015"},{"Metabolite":"PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +0.8996666","Annotations":"PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C45 H79 O7 P, overall=42.39, db=42.39, Lipid ID=LMGP10020070, METLIN ID=82216 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +0.8996666","Ionization mode":"+","Mass":"762.5582","Retention Time":"0.8996666","Score":"42.39","KEGG ID":"","MS1 Composite Spectrum":"(785.5477, 8197.43)(780.5918, 7416.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H79 O7 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP10020070"},{"Metabolite":"Palmitic amide","Annotations":"Palmitic amide [ C16 H33 N O, overall=47.57, db=47.57, CAS ID=629-54-9, METLIN ID=62905, HMP ID=HMDB12273 ]","CAS Number":"629-54-9","ChEBI ID":"","Compound Name":"Palmitic amide","Ionization mode":"+","Mass":"255.2568","Retention Time":"12.976334","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(278.2469, 1962.74)(256.2636, 6921.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N O","Frequency":"3","HMP ID":"HMDB12273","LMP ID":""},{"Metabolite":"Palmityl Trifluoromethyl Ketone -12.177333","Annotations":"Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=78.03, db=78.03, CAS ID=141022-99-3, METLIN ID=63017 ]","CAS Number":"141022-99-3","ChEBI ID":"","Compound Name":"Palmityl Trifluoromethyl Ketone -12.177333","Ionization mode":"-","Mass":"368.2523","Retention Time":"12.177333","Score":"78.03","KEGG ID":"","MS1 Composite Spectrum":"(367.245, 17448.38)(368.2488, 4195.21)(369.2462, 1345.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 F3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pandamine +6.2706666","Annotations":"Pandamine [ C31 H44 N4 O5, overall=59.38, db=59.38, CAS ID=10233-81-5, KEGG ID=C10012, METLIN ID=68091 ]","CAS Number":"10233-81-5","ChEBI ID":"","Compound Name":"Pandamine +6.2706666","Ionization mode":"+","Mass":"552.3297","Retention Time":"6.2706666","Score":"59.38","KEGG ID":"C10012","MS1 Composite Spectrum":"(553.3369, 5405.69)(554.3423, 2773.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H44 N4 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Parrisaponin -5.913","Annotations":"Parrisaponin [ C52 H86 O20, overall=72.77, db=72.77, Lipid ID=LMST01080058, METLIN ID=84214 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Parrisaponin -5.913","Ionization mode":"-","Mass":"1090.5985","Retention Time":"5.913","Score":"72.77","KEGG ID":"","MS1 Composite Spectrum":"(1089.591, 3932.7)(1090.5944, 2200.62)(1091.5977, 933.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H86 O20","Frequency":"3","HMP ID":"","LMP ID":"LMST01080058"},{"Metabolite":"PC(O-11:1(10E)/2:0)","Annotations":"PC(O-11:1(10E)/2:0) [ C21 H43 N O7 P, overall=90.88, db=90.88, Lipid ID=LMGP01020146, CAS ID=, METLIN ID=40007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PC(O-11:1(10E)/2:0)","Ionization mode":"+","Mass":"434.2446","Retention Time":"5.5996666","Score":"90.88","KEGG ID":"","MS1 Composite Spectrum":"(435.2496, 2598.79)(452.2784, 70840.06)(453.2829, 14398.2)(454.2869, 1496.22)(886.5223, 4861.8)(887.5265, 2316.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H43 N O7 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP01020146"},{"Metabolite":"p-Chlorobenzenesulfonylurea","Annotations":"p-Chlorobenzenesulfonylurea [ C7 H7 Cl N2 O3 S, overall=67.74, db=67.74, CAS ID=22663-37-2, METLIN ID=1744 ]","CAS Number":"22663-37-2","ChEBI ID":"","Compound Name":"p-Chlorobenzenesulfonylurea","Ionization mode":"+","Mass":"251.014","Retention Time":"0.83966666","Score":"67.74","KEGG ID":"","MS1 Composite Spectrum":"(252.0213, 8582.01)(253.0226, 3046.41)(254.0163, 5650.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Cl N2 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"p-Coumaroylputrescine +1.574","Annotations":"p-Coumaroylputrescine [ C13 H18 N2 O2, overall=52.80, db=52.80, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ]","CAS Number":"34136-53-3","ChEBI ID":"","Compound Name":"p-Coumaroylputrescine +1.574","Ionization mode":"+","Mass":"251.1639","Retention Time":"1.574","Score":"52.8","KEGG ID":"C18326","MS1 Composite Spectrum":"(252.1711, 14157.07)(253.1673, 3973.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"p-Coumaroylputrescine +3.5556667","Annotations":"p-Coumaroylputrescine [ C13 H18 N2 O2, overall=70.28, db=70.28, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ]","CAS Number":"34136-53-3","ChEBI ID":"","Compound Name":"p-Coumaroylputrescine +3.5556667","Ionization mode":"+","Mass":"234.1375","Retention Time":"3.5556667","Score":"70.28","KEGG ID":"C18326","MS1 Composite Spectrum":"(235.1447, 6501.82)(236.1482, 1572.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"PE(12:0/18:3(6Z,9Z,12Z))","Annotations":"PE(12:0/18:3(6Z,9Z,12Z)) [ C35 H64 N O8 P, overall=56.62, db=56.62, Lipid ID=LMGP02010367, METLIN ID=76602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(12:0/18:3(6Z,9Z,12Z))","Ionization mode":"+","Mass":"679.4177","Retention Time":"7.235333","Score":"56.62","KEGG ID":"","MS1 Composite Spectrum":"(680.4245, 3126.13)(681.4269, 1707.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H64 N O8 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP02010367"},{"Metabolite":"PE(15:1(9Z)/0:0)","Annotations":"PE(15:1(9Z)/0:0) [ C20 H40 N O7 P, overall=47.16, db=47.16, Lipid ID=LMGP02050015, METLIN ID=77681 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(15:1(9Z)/0:0)","Ionization mode":"+","Mass":"437.2546","Retention Time":"6.726667","Score":"47.16","KEGG ID":"","MS1 Composite Spectrum":"(455.2885, 11812.38)(892.5426, 6163.99)(893.5446, 3075.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H40 N O7 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP02050015"},{"Metabolite":"PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))","Annotations":"PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)) [ C43 H74 N O8 P, overall=42.69, db=42.69, KEGG ID=C00350, METLIN ID=60541, HMP ID=HMDB09134 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))","Ionization mode":"+","Mass":"763.5168","Retention Time":"0.8996666","Score":"42.69","KEGG ID":"C00350","MS1 Composite Spectrum":"(786.5065, 11524.97)(781.5521, 8621.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H74 N O8 P","Frequency":"3","HMP ID":"HMDB09134","LMP ID":""},{"Metabolite":"PE(24:0/22:4(7Z,10Z,13Z,16Z)) -13.430667","Annotations":"PE(24:0/22:4(7Z,10Z,13Z,16Z)) [ C51 H94 N O8 P, overall=50.16, db=50.16, KEGG ID=C00350, METLIN ID=61120, HMP ID=HMDB09735 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(24:0/22:4(7Z,10Z,13Z,16Z)) -13.430667","Ionization mode":"-","Mass":"879.6723","Retention Time":"13.430667","Score":"50.16","KEGG ID":"C00350","MS1 Composite Spectrum":"(878.6633, 1595.54)(879.6629, 1066.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H94 N O8 P","Frequency":"3","HMP ID":"HMDB09735","LMP ID":""},{"Metabolite":"PE(O-20:0/18:0)","Annotations":"PE(O-20:0/18:0) [ C43 H88 N O7 P, overall=49.45, db=49.45, Lipid ID=LMGP02020071, METLIN ID=77550 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(O-20:0/18:0)","Ionization mode":"-","Mass":"807.6311","Retention Time":"13.427667","Score":"49.45","KEGG ID":"","MS1 Composite Spectrum":"(806.6255, 3144.0)(807.6255, 1091.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H88 N O7 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP02020071"},{"Metabolite":"Pederin +11.328334","Annotations":"Pederin [ C25 H45 N O9, overall=48.85, db=48.85, CAS ID=27973-72-4, KEGG ID=C15760, METLIN ID=71091 ]","CAS Number":"27973-72-4","ChEBI ID":"","Compound Name":"Pederin +11.328334","Ionization mode":"+","Mass":"503.3134","Retention Time":"11.328334","Score":"48.85","KEGG ID":"C15760","MS1 Composite Spectrum":"(504.3206, 4002.57)(505.324, 1432.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"pedilstatin -7.786667","Annotations":"pedilstatin [ C30 H40 O7, overall=54.52, db=54.52, KEGG ID=C09143, METLIN ID=53688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"pedilstatin -7.786667","Ionization mode":"-","Mass":"512.279","Retention Time":"7.786667","Score":"54.52","KEGG ID":"C09143","MS1 Composite Spectrum":"(511.272, 2950.57)(512.275, 1005.15)(513.286, 648.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid -3.6166668","Annotations":"Penicillic acid [ C8 H10 O4, overall=47.52, db=47.52, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid -3.6166668","Ionization mode":"-","Mass":"170.0579","Retention Time":"3.6166668","Score":"47.52","KEGG ID":"C19495","MS1 Composite Spectrum":"(339.112, 550.0)(169.0505, 4567.73)(215.0557, 3066.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pergolide +3.485","Annotations":"Pergolide [ C19 H26 N2 S, overall=69.19, db=69.19, CAS ID=66104-22-1, KEGG ID=C07425, METLIN ID=1787 ]","CAS Number":"66104-22-1","ChEBI ID":"","Compound Name":"Pergolide +3.485","Ionization mode":"+","Mass":"336.1662","Retention Time":"3.485","Score":"69.19","KEGG ID":"C07425","MS1 Composite Spectrum":"(337.1734, 18853.9)(338.1771, 5021.0)(339.1706, 2781.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A -6.4793334","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=78.87, db=78.87, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A -6.4793334","Ionization mode":"-","Mass":"322.1899","Retention Time":"6.4793334","Score":"78.87","KEGG ID":"","MS1 Composite Spectrum":"(321.1831, 6026.23)(322.1873, 1226.53)(367.1861, 1307.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pfaffoside A","Annotations":"Pfaffoside A [ C40 H60 O13, overall=52.25, db=52.25, CAS ID=90745-17-8, KEGG ID=C08966, METLIN ID=67311 ]","CAS Number":"90745-17-8","ChEBI ID":"","Compound Name":"Pfaffoside A","Ionization mode":"-","Mass":"808.4286","Retention Time":"5.831333","Score":"52.25","KEGG ID":"C08966","MS1 Composite Spectrum":"(807.4213, 3651.0)(808.4233, 1545.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H60 O13","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"PG(13:0/18:2(9Z,12Z))","Annotations":"PG(13:0/18:2(9Z,12Z)) [ C37 H69 O10 P, overall=75.50, db=75.50, Lipid ID=LMGP04010078, METLIN ID=78903 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(13:0/18:2(9Z,12Z))","Ionization mode":"-","Mass":"704.467","Retention Time":"10.588666","Score":"75.5","KEGG ID":"","MS1 Composite Spectrum":"(703.4597, 7615.79)(704.4641, 3470.74)(705.4636, 1016.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H69 O10 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04010078"},{"Metabolite":"PG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))","Annotations":"PG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) [ C44 H73 O10 P, overall=75.53, db=75.53, Lipid ID=LMGP04010447, METLIN ID=79272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))","Ionization mode":"-","Mass":"838.5032","Retention Time":"10.586666","Score":"75.53","KEGG ID":"","MS1 Composite Spectrum":"(837.496, 2739.05)(838.4992, 1521.24)(839.499, 691.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H73 O10 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04010447"},{"Metabolite":"PG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C48 H83 O10 P, overall=62.30, db=62.30, Lipid ID=LMGP04010861, METLIN ID=79686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"-","Mass":"850.5736","Retention Time":"10.5876665","Score":"62.3","KEGG ID":"","MS1 Composite Spectrum":"(849.5662, 2652.32)(850.5693, 1287.95)(851.5603, 990.59)(831.5558, 1081.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H83 O10 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04010861"},{"Metabolite":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.884999","Annotations":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) [ C46 H81 O10 P, overall=76.51, db=76.51, Lipid ID=LMGP04010666, METLIN ID=79491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.884999","Ionization mode":"+","Mass":"824.5619","Retention Time":"9.884999","Score":"76.51","KEGG ID":"","MS1 Composite Spectrum":"(847.5512, 9806.53)(848.5543, 5023.64)(849.5563, 1598.66)(842.5955, 3494.3)(843.5973, 1906.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H81 O10 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04010666"},{"Metabolite":"PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) -5.8276668","Annotations":"PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C48 H73 O10 P, overall=86.08, db=86.08, Lipid ID=LMGP04010840, METLIN ID=79665 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) -5.8276668","Ionization mode":"-","Mass":"886.497","Retention Time":"5.8276668","Score":"86.08","KEGG ID":"","MS1 Composite Spectrum":"(885.4897, 10245.75)(886.4932, 4460.78)(887.496, 1300.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H73 O10 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04010840"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z)) -10.396334","Annotations":"PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=97.08, db=97.08, Lipid ID=LMGP04020013, METLIN ID=79824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/20:2(11Z,14Z)) -10.396334","Ionization mode":"-","Mass":"806.5665","Retention Time":"10.396334","Score":"97.08","KEGG ID":"","MS1 Composite Spectrum":"(805.5592, 9034.71)(806.5623, 4267.76)(807.5654, 1087.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H81 O9 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04020013"},{"Metabolite":"PGD2-dihydroxypropanylamine","Annotations":"PGD2-dihydroxypropanylamine [ C23 H39 N O6, overall=93.41, db=93.41, Lipid ID=LMFA03010191, METLIN ID=74969 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGD2-dihydroxypropanylamine","Ionization mode":"-","Mass":"471.2816","Retention Time":"9.059333","Score":"93.41","KEGG ID":"","MS1 Composite Spectrum":"(470.2743, 28560.3)(471.2781, 7976.72)(472.279, 1402.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H39 N O6","Frequency":"3","HMP ID":"","LMP ID":"LMFA03010191"},{"Metabolite":"Phe Phe Gln","Annotations":"Phe Phe Gln [ C23 H28 N4 O5, overall=96.75, db=96.75, METLIN ID=23045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Gln","Ionization mode":"+","Mass":"440.2061","Retention Time":"5.674667","Score":"96.75","KEGG ID":"","MS1 Composite Spectrum":"(441.2134, 59580.7)(442.2162, 15414.75)(443.2224, 3751.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Pro Lys","Annotations":"Phe Pro Lys [ C20 H30 N4 O4, overall=61.81, db=61.81, METLIN ID=22173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Pro Lys","Ionization mode":"-","Mass":"450.2497","Retention Time":"9.662","Score":"61.81","KEGG ID":"","MS1 Composite Spectrum":"(449.2423, 3560.23)(450.2463, 1201.34)(451.2406, 1395.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Thr +3.186","Annotations":"Phe Thr [ C13 H18 N2 O4, overall=71.47, db=71.47, METLIN ID=23662 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Thr +3.186","Ionization mode":"+","Mass":"266.1271","Retention Time":"3.186","Score":"71.47","KEGG ID":"","MS1 Composite Spectrum":"(267.1341, 6611.98)(268.1297, 1366.37)(269.1392, 632.79)(284.1601, 2193.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phenformin","Annotations":"Phenformin [ C10 H15 N5, overall=45.79, db=45.79, CAS ID=114-86-3, KEGG ID=C07673, METLIN ID=66713 ]","CAS Number":"114-86-3","ChEBI ID":"","Compound Name":"Phenformin","Ionization mode":"+","Mass":"205.1323","Retention Time":"3.7556667","Score":"45.79","KEGG ID":"C07673","MS1 Composite Spectrum":"(228.1227, 1987.32)(206.1394, 7025.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate -4.9636664","Annotations":"Phenyl acetate [ C8 H8 O2, overall=44.56, db=44.56, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate -4.9636664","Ionization mode":"-","Mass":"136.0521","Retention Time":"4.9636664","Score":"44.56","KEGG ID":"C00548","MS1 Composite Spectrum":"(331.118, 2569.41)(135.0453, 1415.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide +3.141","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=61.84, db=61.84, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide +3.141","Ionization mode":"+","Mass":"270.0751","Retention Time":"3.141","Score":"61.84","KEGG ID":"","MS1 Composite Spectrum":"(293.0635, 1716.31)(271.0824, 4411.59)(272.0847, 1106.99)(541.1578, 1591.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide +3.816","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=76.05, db=76.05, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide +3.816","Ionization mode":"+","Mass":"270.0749","Retention Time":"3.816","Score":"76.05","KEGG ID":"","MS1 Composite Spectrum":"(293.0635, 9099.54)(294.0675, 1533.52)(271.0824, 13083.04)(272.0869, 2087.92)(288.1079, 3165.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide -1.3863333","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=60.96, db=60.96, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide -1.3863333","Ionization mode":"-","Mass":"270.0734","Retention Time":"1.3863333","Score":"60.96","KEGG ID":"","MS1 Composite Spectrum":"(269.0654, 3542.91)(329.0879, 3672.09)(330.0923, 1164.9)(315.0742, 1006.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylbutyrylglutamine","Annotations":"Phenylbutyrylglutamine [ C15 H20 N2 O4, overall=98.22, db=98.22, METLIN ID=62425, HMP ID=HMDB11687 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phenylbutyrylglutamine","Ionization mode":"+","Mass":"292.1431","Retention Time":"3.4473333","Score":"98.22","KEGG ID":"","MS1 Composite Spectrum":"(293.15, 47508.64)(294.1534, 8410.49)(295.1526, 1656.81)(310.1766, 1428.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O4","Frequency":"3","HMP ID":"HMDB11687","LMP ID":""},{"Metabolite":"Phillipsiaxanthin/ 1,1'-(OH)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene","Annotations":"Phillipsiaxanthin/ 1,1'-(OH)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene [ C40 H52 O4, overall=66.12, db=66.12, Lipid ID=LMPR01070215, METLIN ID=41465 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phillipsiaxanthin/ 1,1'-(OH)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene","Ionization mode":"+","Mass":"618.3704","Retention Time":"6.573666","Score":"66.12","KEGG ID":"","MS1 Composite Spectrum":"(619.3777, 8406.52)(620.3787, 3036.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H52 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPR01070215"},{"Metabolite":"Physoperuvine +3.882333","Annotations":"Physoperuvine [ C8 H15 N O, overall=82.09, db=82.09, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ]","CAS Number":"60723-27-5","ChEBI ID":"","Compound Name":"Physoperuvine +3.882333","Ionization mode":"+","Mass":"141.1156","Retention Time":"3.882333","Score":"82.09","KEGG ID":"C10864","MS1 Composite Spectrum":"(142.1227, 4897.38)(159.1495, 17353.7)(160.1508, 1979.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Physovenine","Annotations":"Physovenine [ C14 H18 N2 O3, overall=78.93, db=78.93, CAS ID=6091-05-0, KEGG ID=C09232, METLIN ID=67539 ]","CAS Number":"6091-05-0","ChEBI ID":"","Compound Name":"Physovenine","Ionization mode":"+","Mass":"262.1322","Retention Time":"4.6246667","Score":"78.93","KEGG ID":"C09232","MS1 Composite Spectrum":"(285.1182, 1174.43)(263.1395, 19987.18)(264.1433, 2211.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"PI(13:0/21:0) -9.059667","Annotations":"PI(13:0/21:0) [ C43 H83 O13 P, overall=98.49, db=98.49, Lipid ID=LMGP06010904, METLIN ID=80926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(13:0/21:0) -9.059667","Ionization mode":"-","Mass":"838.5569","Retention Time":"9.059667","Score":"98.49","KEGG ID":"","MS1 Composite Spectrum":"(837.5496, 83702.09)(838.553, 43725.12)(839.5559, 12506.92)(840.5604, 2930.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"PI(15:1(9Z)/22:4(7Z,10Z,13Z,16Z))","Annotations":"PI(15:1(9Z)/22:4(7Z,10Z,13Z,16Z)) [ C46 H79 O13 P, overall=78.73, db=78.73, Lipid ID=LMGP06010158, METLIN ID=80180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(15:1(9Z)/22:4(7Z,10Z,13Z,16Z))","Ionization mode":"-","Mass":"870.5222","Retention Time":"9.88","Score":"78.73","KEGG ID":"","MS1 Composite Spectrum":"(869.5149, 5747.48)(870.518, 3426.05)(871.5201, 1057.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H79 O13 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP06010158"},{"Metabolite":"PI(18:2(9Z,12Z)/16:1(9Z))","Annotations":"PI(18:2(9Z,12Z)/16:1(9Z)) [ C43 H77 O13 P, overall=74.71, db=74.71, Lipid ID=LMGP06010314, METLIN ID=80336 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(18:2(9Z,12Z)/16:1(9Z))","Ionization mode":"-","Mass":"878.5214","Retention Time":"7.772","Score":"74.71","KEGG ID":"","MS1 Composite Spectrum":"(877.5141, 94781.33)(878.5172, 50444.48)(879.518, 18113.46)(880.5194, 5226.69)(881.5228, 1390.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H77 O13 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP06010314"},{"Metabolite":"PI(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PI(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C51 H79 O13 P, overall=88.07, db=88.07, Lipid ID=LMGP06010616, METLIN ID=80638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"-","Mass":"930.524","Retention Time":"5.911","Score":"88.07","KEGG ID":"","MS1 Composite Spectrum":"(929.5167, 8948.84)(930.5201, 3913.99)(931.5233, 1302.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H79 O13 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP06010616"},{"Metabolite":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)","Annotations":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) [ C45 H77 O13 P, overall=56.27, db=56.27, Lipid ID=LMGP06010623, METLIN ID=80645 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)","Ionization mode":"+","Mass":"856.5133","Retention Time":"6.186667","Score":"56.27","KEGG ID":"","MS1 Composite Spectrum":"(857.5198, 6772.1)(858.5253, 2847.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H77 O13 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP06010623"},{"Metabolite":"PI(P-18:0/17:2(9Z,12Z)) +9.076333","Annotations":"PI(P-18:0/17:2(9Z,12Z)) [ C44 H81 O12 P, overall=86.98, db=86.98, Lipid ID=LMGP06030039, METLIN ID=81116 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-18:0/17:2(9Z,12Z)) +9.076333","Ionization mode":"+","Mass":"854.529","Retention Time":"9.076333","Score":"86.98","KEGG ID":"","MS1 Composite Spectrum":"(855.5374, 29090.87)(856.5416, 15024.25)(857.5414, 6614.03)(858.543, 2342.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H81 O12 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP06030039"},{"Metabolite":"PI(P-20:0/17:2(9Z,12Z)) -13.721667","Annotations":"PI(P-20:0/17:2(9Z,12Z)) [ C46 H85 O12 P, overall=31.48, db=31.48, Lipid ID=LMGP06030067, METLIN ID=81144 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-20:0/17:2(9Z,12Z)) -13.721667","Ionization mode":"-","Mass":"860.5776","Retention Time":"13.721667","Score":"31.48","KEGG ID":"","MS1 Composite Spectrum":"(859.5693, 2498.4)(860.5786, 1524.2)(861.5905, 1805.0)(862.5912, 739.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H85 O12 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP06030067"},{"Metabolite":"PIP(16:1(9Z)/18:0)","Annotations":"PIP(16:1(9Z)/18:0) [ C41 H78 O16 P2, overall=66.70, db=66.70, KEGG ID=C00626, METLIN ID=61322, HMP ID=HMDB09940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PIP(16:1(9Z)/18:0)","Ionization mode":"-","Mass":"948.4966","Retention Time":"10.591333","Score":"66.7","KEGG ID":"C00626","MS1 Composite Spectrum":"(947.4912, 1258.0)(948.4923, 753.21)(949.4911, 503.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H78 O16 P2","Frequency":"3","HMP ID":"HMDB09940","LMP ID":""},{"Metabolite":"Piperidine +0.9323333","Annotations":"Piperidine [ C5 H11 N, overall=85.55, db=85.55, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +0.9323333","Ionization mode":"+","Mass":"85.089","Retention Time":"0.9323333","Score":"85.55","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0963, 11631.83)(87.0996, 1416.07)(103.1227, 26188.97)(104.126, 2164.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidione +5.1913333","Annotations":"Piperidione [ C9 H15 N O2, overall=86.83, db=86.83, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ]","CAS Number":"77-03-2","ChEBI ID":"","Compound Name":"Piperidione +5.1913333","Ionization mode":"+","Mass":"169.111","Retention Time":"5.1913333","Score":"86.83","KEGG ID":"C17730","MS1 Composite Spectrum":"(170.1175, 36172.86)(171.1204, 4245.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pipobroman","Annotations":"Pipobroman [ C10 H16 Br2 N2 O2, overall=55.40, db=55.40, CAS ID=54-91-1, KEGG ID=C07362, METLIN ID=44132 ]","CAS Number":"54-91-1","ChEBI ID":"","Compound Name":"Pipobroman","Ionization mode":"+","Mass":"353.9607","Retention Time":"0.838","Score":"55.4","KEGG ID":"C07362","MS1 Composite Spectrum":"(354.968, 8554.78)(355.9665, 3682.54)(356.9633, 4088.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 Br2 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Piscidic Acid","Annotations":"Piscidic Acid [ C11 H12 O7, overall=53.92, db=53.92, CAS ID=35388-57-9, METLIN ID=43637 ]","CAS Number":"35388-57-9","ChEBI ID":"","Compound Name":"Piscidic Acid","Ionization mode":"+","Mass":"273.0865","Retention Time":"1.3946667","Score":"53.92","KEGG ID":"","MS1 Composite Spectrum":"(274.0937, 14577.73)(275.0881, 3921.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Podolide","Annotations":"Podolide [ C19 H22 O5, overall=67.85, db=67.85, CAS ID=55786-36-2, KEGG ID=C09173, METLIN ID=67486 ]","CAS Number":"55786-36-2","ChEBI ID":"","Compound Name":"Podolide","Ionization mode":"+","Mass":"330.149","Retention Time":"1.3983332","Score":"67.85","KEGG ID":"C09173","MS1 Composite Spectrum":"(353.1382, 70114.18)(354.1438, 13579.78)(355.144, 6541.77)(331.157, 4610.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Polidocanol","Annotations":"Polidocanol [ C30 H62 O10, overall=73.22, db=73.22, CAS ID=3055-99-0, KEGG ID=C13493, METLIN ID=69582 ]","CAS Number":"3055-99-0","ChEBI ID":"","Compound Name":"Polidocanol","Ionization mode":"+","Mass":"599.4611","Retention Time":"12.551666","Score":"73.22","KEGG ID":"C13493","MS1 Composite Spectrum":"(600.4683, 14663.18)(601.4706, 5348.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H62 O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Populin -6.3193336","Annotations":"Populin [ C20 H22 O8, overall=77.35, db=77.35, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ]","CAS Number":"99-17-2","ChEBI ID":"","Compound Name":"Populin -6.3193336","Ionization mode":"-","Mass":"390.1299","Retention Time":"6.3193336","Score":"77.35","KEGG ID":"C10823","MS1 Composite Spectrum":"(389.1227, 6697.89)(390.1261, 1516.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Powelline +4.7239995","Annotations":"Powelline [ C17 H19 N O4, overall=62.35, db=62.35, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ]","CAS Number":"7363-25-9","ChEBI ID":"","Compound Name":"Powelline +4.7239995","Ionization mode":"+","Mass":"318.1582","Retention Time":"4.7239995","Score":"62.35","KEGG ID":"C12163","MS1 Composite Spectrum":"(319.1653, 7995.19)(320.1676, 2931.67)(321.1755, 2259.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Powelline +6.766333","Annotations":"Powelline [ C17 H19 N O4, overall=80.64, db=80.64, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ]","CAS Number":"7363-25-9","ChEBI ID":"","Compound Name":"Powelline +6.766333","Ionization mode":"+","Mass":"318.1583","Retention Time":"6.766333","Score":"80.64","KEGG ID":"C12163","MS1 Composite Spectrum":"(319.1655, 16512.78)(320.1695, 3837.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Prasterone sulfate -6.6526666","Annotations":"Prasterone sulfate [ C19 H28 O5 S, overall=65.04, db=65.04, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ]","CAS Number":"78590-17-7","ChEBI ID":"","Compound Name":"Prasterone sulfate -6.6526666","Ionization mode":"-","Mass":"414.1705","Retention Time":"6.6526666","Score":"65.04","KEGG ID":"C04555","MS1 Composite Spectrum":"(413.1633, 5150.75)(414.166, 1542.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"3","HMP ID":"HMDB01032","LMP ID":""},{"Metabolite":"Prenyletin","Annotations":"Prenyletin [ C14 H14 O4, overall=46.53, db=46.53, CAS ID=15870-91-4, METLIN ID=43675 ]","CAS Number":"15870-91-4","ChEBI ID":"","Compound Name":"Prenyletin","Ionization mode":"+","Mass":"246.094","Retention Time":"1.0186666","Score":"46.53","KEGG ID":"","MS1 Composite Spectrum":"(269.0799, 2294.98)(247.097, 3367.04)(264.1287, 2209.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Prilocaine","Annotations":"Prilocaine [ C13 H20 N2 O, overall=82.51, db=82.51, CAS ID=721-50-6, KEGG ID=C07531, METLIN ID=2073 ]","CAS Number":"721-50-6","ChEBI ID":"","Compound Name":"Prilocaine","Ionization mode":"+","Mass":"220.1581","Retention Time":"4.8370004","Score":"82.51","KEGG ID":"C07531","MS1 Composite Spectrum":"(221.1654, 60281.57)(222.1687, 9840.22)(223.1554, 3883.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ala Asp","Annotations":"Pro Ala Asp [ C12 H19 N3 O6, overall=88.55, db=88.55, METLIN ID=17556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ala Asp","Ionization mode":"+","Mass":"301.1278","Retention Time":"0.937","Score":"88.55","KEGG ID":"","MS1 Composite Spectrum":"(302.1349, 6964.72)(319.1602, 37563.36)(320.1636, 6151.33)(321.1724, 2088.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Gln Val","Annotations":"Pro Gln Val [ C15 H26 N4 O5, overall=82.92, db=82.92, METLIN ID=20024 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gln Val","Ionization mode":"+","Mass":"342.1904","Retention Time":"4.1043334","Score":"82.92","KEGG ID":"","MS1 Composite Spectrum":"(343.1976, 21539.59)(344.2009, 4567.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N4 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Arg -7.3636665","Annotations":"Pro Pro Arg [ C16 H28 N6 O4, overall=65.40, db=65.40, METLIN ID=21182 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Arg -7.3636665","Ionization mode":"-","Mass":"368.2179","Retention Time":"7.3636665","Score":"65.4","KEGG ID":"","MS1 Composite Spectrum":"(367.2107, 11585.76)(368.2136, 3234.4)(369.2098, 2407.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Asn -7.5230002","Annotations":"Pro Val Asn [ C14 H24 N4 O5, overall=44.45, db=44.45, METLIN ID=22067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Asn -7.5230002","Ionization mode":"-","Mass":"328.1754","Retention Time":"7.5230002","Score":"44.45","KEGG ID":"","MS1 Composite Spectrum":"(327.1684, 3113.14)(373.1733, 2833.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Promacyl +7.6416664","Annotations":"Promacyl [ C16 H23 N O3, overall=97.65, db=97.65, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ]","CAS Number":"34264-24-9","ChEBI ID":"","Compound Name":"Promacyl +7.6416664","Ionization mode":"+","Mass":"277.1684","Retention Time":"7.6416664","Score":"97.65","KEGG ID":"C18955","MS1 Composite Spectrum":"(300.1572, 14774.22)(301.1612, 3426.51)(278.1757, 107146.52)(279.1791, 20509.66)(280.1838, 2716.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +1.9109999","Annotations":"Propoxur [ C11 H15 N O3, overall=83.34, db=83.34, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +1.9109999","Ionization mode":"+","Mass":"209.1059","Retention Time":"1.9109999","Score":"83.34","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1131, 20365.36)(211.1166, 2017.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +3.741","Annotations":"Propoxur [ C11 H15 N O3, overall=72.67, db=72.67, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +3.741","Ionization mode":"+","Mass":"209.1062","Retention Time":"3.741","Score":"72.67","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1135, 18732.93)(211.1131, 3104.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Proscillaridin A -11.765666","Annotations":"Proscillaridin A [ C30 H42 O8, overall=72.80, db=72.80, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -11.765666","Ionization mode":"-","Mass":"590.3083","Retention Time":"11.765666","Score":"72.8","KEGG ID":"C12816","MS1 Composite Spectrum":"(589.3011, 6641.38)(590.3041, 2410.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"3","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"Proscillaridin A -11.851666","Annotations":"Proscillaridin A [ C30 H42 O8, overall=70.83, db=70.83, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -11.851666","Ionization mode":"-","Mass":"590.3087","Retention Time":"11.851666","Score":"70.83","KEGG ID":"C12816","MS1 Composite Spectrum":"(589.3014, 6050.84)(590.3047, 2427.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"3","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"Proscillaridin A -11.896667","Annotations":"Proscillaridin A [ C30 H42 O8, overall=95.17, db=95.17, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -11.896667","Ionization mode":"-","Mass":"590.3087","Retention Time":"11.896667","Score":"95.17","KEGG ID":"C12816","MS1 Composite Spectrum":"(589.3014, 9984.66)(590.3042, 3572.59)(591.3105, 1084.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"3","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"PS(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PS(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C42 H74 N O9 P, overall=32.20, db=32.20, Lipid ID=LMGP03020074, METLIN ID=78721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"767.5091","Retention Time":"0.9036667","Score":"32.2","KEGG ID":"","MS1 Composite Spectrum":"(790.4954, 11749.84)(785.5475, 8708.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H74 N O9 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP03020074"},{"Metabolite":"Pseudoprotodioscin","Annotations":"Pseudoprotodioscin [ C52 H86 O21, overall=52.56, db=52.56, Lipid ID=LMST01070009, METLIN ID=84160 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pseudoprotodioscin","Ionization mode":"-","Mass":"1046.5717","Retention Time":"5.836333","Score":"52.56","KEGG ID":"","MS1 Composite Spectrum":"(1045.5627, 3066.31)(1046.5688, 1362.09)(1047.5769, 865.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H86 O21","Frequency":"3","HMP ID":"","LMP ID":"LMST01070009"},{"Metabolite":"Pymetrozine +3.805","Annotations":"Pymetrozine [ C10 H11 N5 O, overall=47.60, db=47.60, CAS ID=123312-89-0, KEGG ID=C18590, METLIN ID=72391 ]","CAS Number":"123312-89-0","ChEBI ID":"","Compound Name":"Pymetrozine +3.805","Ionization mode":"+","Mass":"217.0965","Retention Time":"3.805","Score":"47.6","KEGG ID":"C18590","MS1 Composite Spectrum":"(200.0931, 2709.7)(240.0863, 3370.06)(218.1037, 7005.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N5 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pyroquilon","Annotations":"Pyroquilon [ C11 H11 N O, overall=73.42, db=73.42, CAS ID=57369-32-1, KEGG ID=C18487, METLIN ID=72293 ]","CAS Number":"57369-32-1","ChEBI ID":"","Compound Name":"Pyroquilon","Ionization mode":"+","Mass":"173.0848","Retention Time":"3.9873333","Score":"73.42","KEGG ID":"C18487","MS1 Composite Spectrum":"(174.0921, 20619.64)(175.0963, 3733.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pyroquilon +4.4876666","Annotations":"Pyroquilon [ C11 H11 N O, overall=52.00, db=52.00, CAS ID=57369-32-1, KEGG ID=C18487, METLIN ID=72293 ]","CAS Number":"57369-32-1","ChEBI ID":"","Compound Name":"Pyroquilon +4.4876666","Ionization mode":"+","Mass":"173.0845","Retention Time":"4.4876666","Score":"52","KEGG ID":"C18487","MS1 Composite Spectrum":"(174.0915, 2907.32)(191.1189, 10882.72)(192.1268, 2174.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Quercetin 3-sambubioside-3'-glucoside","Annotations":"Quercetin 3-sambubioside-3'-glucoside [ C32 H38 O21, overall=47.61, db=47.61, Lipid ID=LMPK12112129, METLIN ID=50545 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetin 3-sambubioside-3'-glucoside","Ionization mode":"+","Mass":"379.0932","Retention Time":"3.4253337","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(397.1249, 2292.6)(776.2243, 2369.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H38 O21","Frequency":"3","HMP ID":"","LMP ID":"LMPK12112129"},{"Metabolite":"Quinidinone","Annotations":"Quinidinone [ C20 H22 N2 O2, overall=75.72, db=75.72, CAS ID=14528-53-1, KEGG ID=C16728, METLIN ID=71302 ]","CAS Number":"14528-53-1","ChEBI ID":"","Compound Name":"Quinidinone","Ionization mode":"+","Mass":"344.1504","Retention Time":"7.543667","Score":"75.72","KEGG ID":"C16728","MS1 Composite Spectrum":"(345.1577, 17658.32)(346.1617, 3292.01)(347.1591, 1887.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Retronecine +3.4016666","Annotations":"Retronecine [ C8 H13 N O2, overall=99.11, db=99.11, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ]","CAS Number":"480-85-3","ChEBI ID":"","Compound Name":"Retronecine +3.4016666","Ionization mode":"+","Mass":"172.1214","Retention Time":"3.4016666","Score":"99.11","KEGG ID":"C06177","MS1 Composite Spectrum":"(173.1287, 163077.48)(174.1321, 15520.24)(175.1339, 1329.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Rhipocephalin","Annotations":"Rhipocephalin [ C21 H28 O6, overall=84.25, db=84.25, CAS ID=71135-78-9, KEGG ID=C09714, METLIN ID=67902 ]","CAS Number":"71135-78-9","ChEBI ID":"","Compound Name":"Rhipocephalin","Ionization mode":"-","Mass":"376.1907","Retention Time":"7.7676673","Score":"84.25","KEGG ID":"C09714","MS1 Composite Spectrum":"(375.1834, 9755.49)(376.1876, 2351.91)(377.1873, 688.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Riboflavin (Vitamin B2)","Annotations":"Riboflavin (Vitamin B2) [ C17 H20 N4 O6, overall=52.57, db=52.57, CAS ID=83-88-5, KEGG ID=C00255, METLIN ID=233 ]","CAS Number":"83-88-5","ChEBI ID":"","Compound Name":"Riboflavin (Vitamin B2)","Ionization mode":"+","Mass":"376.1394","Retention Time":"4.7506666","Score":"52.57","KEGG ID":"C00255","MS1 Composite Spectrum":"(399.1293, 4019.44)(377.1463, 7305.52)(378.1566, 2013.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ripazepam","Annotations":"Ripazepam [ C15 H16 N4 O, overall=67.77, db=67.77, CAS ID=26308-28-1, KEGG ID=C19518, METLIN ID=73201 ]","CAS Number":"26308-28-1","ChEBI ID":"","Compound Name":"Ripazepam","Ionization mode":"+","Mass":"290.1127","Retention Time":"0.99333334","Score":"67.77","KEGG ID":"C19518","MS1 Composite Spectrum":"(273.1115, 3218.14)(291.1199, 14509.34)(292.1214, 3158.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin +3.9676666","Annotations":"Rishitin [ C14 H22 O2, overall=76.72, db=76.72, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin +3.9676666","Ionization mode":"+","Mass":"244.1427","Retention Time":"3.9676666","Score":"76.72","KEGG ID":"C09715","MS1 Composite Spectrum":"(227.1368, 1796.4)(245.1503, 15676.17)(246.1535, 3241.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"RU-0211","Annotations":"RU-0211 [ C20 H32 F2 O5, overall=60.18, db=60.18, CAS ID=136790-76-6, KEGG ID=C13707, METLIN ID=69649 ]","CAS Number":"136790-76-6","ChEBI ID":"","Compound Name":"RU-0211","Ionization mode":"+","Mass":"407.2493","Retention Time":"5.75","Score":"60.18","KEGG ID":"C13707","MS1 Composite Spectrum":"(408.2565, 53820.29)(409.2592, 3910.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 F2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Sachaliside 2","Annotations":"Sachaliside 2 [ C30 H32 O12, overall=73.97, db=73.97, Lipid ID=LMPK12020045, METLIN ID=47261 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sachaliside 2","Ionization mode":"+","Mass":"601.2155","Retention Time":"6.9396667","Score":"73.97","KEGG ID":"","MS1 Composite Spectrum":"(602.2228, 8179.38)(603.2256, 2797.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H32 O12","Frequency":"3","HMP ID":"","LMP ID":"LMPK12020045"},{"Metabolite":"Sachaliside 2 -6.9323335","Annotations":"Sachaliside 2 [ C30 H32 O12, overall=64.37, db=64.37, Lipid ID=LMPK12020045, METLIN ID=47261 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sachaliside 2 -6.9323335","Ionization mode":"-","Mass":"584.1877","Retention Time":"6.9323335","Score":"64.37","KEGG ID":"","MS1 Composite Spectrum":"(583.1805, 4764.62)(584.1842, 1976.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H32 O12","Frequency":"3","HMP ID":"","LMP ID":"LMPK12020045"},{"Metabolite":"S-Allyl-L-cysteine","Annotations":"S-Allyl-L-cysteine [ C6 H11 N O2 S, overall=98.41, db=98.41, CAS ID=21593-77-1, KEGG ID=C16759, METLIN ID=71319 ]","CAS Number":"21593-77-1","ChEBI ID":"","Compound Name":"S-Allyl-L-cysteine","Ionization mode":"+","Mass":"161.0514","Retention Time":"1.7210001","Score":"98.41","KEGG ID":"C16759","MS1 Composite Spectrum":"(162.0587, 53807.15)(163.0619, 4363.88)(164.0562, 2535.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Scarlet Red","Annotations":"Scarlet Red [ C24 H20 N4 O, overall=81.30, db=81.30, CAS ID=85-83-6, KEGG ID=C19520, METLIN ID=73202 ]","CAS Number":"85-83-6","ChEBI ID":"","Compound Name":"Scarlet Red","Ionization mode":"-","Mass":"380.1631","Retention Time":"10.595666","Score":"81.3","KEGG ID":"C19520","MS1 Composite Spectrum":"(379.1558, 2497.3)(380.1596, 738.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H20 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Schizandrin C","Annotations":"Schizandrin C [ C22 H24 O6, overall=74.68, db=74.68, CAS ID=61301-33-5, KEGG ID=C10893, METLIN ID=68663 ]","CAS Number":"61301-33-5","ChEBI ID":"","Compound Name":"Schizandrin C","Ionization mode":"-","Mass":"384.1592","Retention Time":"6.875","Score":"74.68","KEGG ID":"C10893","MS1 Composite Spectrum":"(383.1519, 4289.39)(384.1549, 1053.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Secnidazole -1.3566666","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=87.55, db=87.55, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole -1.3566666","Ionization mode":"-","Mass":"185.0798","Retention Time":"1.3566666","Score":"87.55","KEGG ID":"","MS1 Composite Spectrum":"(184.0726, 22314.42)(185.0752, 1997.87)(244.092, 862.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Asn Val -0.9353333","Annotations":"Ser Asn Val [ C12 H22 N4 O6, overall=96.23, db=96.23, METLIN ID=20238 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Asn Val -0.9353333","Ionization mode":"-","Mass":"318.153","Retention Time":"0.9353333","Score":"96.23","KEGG ID":"","MS1 Composite Spectrum":"(317.1457, 35443.94)(318.1493, 5392.67)(319.1505, 1242.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Serotonin","Annotations":"Serotonin [ C10 H12 N2 O, overall=71.88, db=71.88, CAS ID=50-67-9, KEGG ID=C00780, METLIN ID=74, HMP ID=HMDB00259 ]","CAS Number":"50-67-9","ChEBI ID":"","Compound Name":"Serotonin","Ionization mode":"+","Mass":"198.0764","Retention Time":"1.403","Score":"71.88","KEGG ID":"C00780","MS1 Composite Spectrum":"(181.0727, 9550.22)(199.0839, 28871.44)(200.0918, 5953.45)(201.089, 1851.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O","Frequency":"3","HMP ID":"HMDB00259","LMP ID":""},{"Metabolite":"Shihunine","Annotations":"Shihunine [ C12 H13 N O2, overall=83.35, db=83.35, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ]","CAS Number":"12/3/4031","ChEBI ID":"","Compound Name":"Shihunine","Ionization mode":"-","Mass":"249.0995","Retention Time":"5.796","Score":"83.35","KEGG ID":"C10615","MS1 Composite Spectrum":"(248.0922, 13576.49)(249.0953, 2280.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"S-Methyl-1-thio-D-glycerate","Annotations":"S-Methyl-1-thio-D-glycerate [ C4 H8 O3 S, overall=47.57, db=47.57, KEGG ID=C03804, METLIN ID=66049 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-Methyl-1-thio-D-glycerate","Ionization mode":"+","Mass":"136.0192","Retention Time":"1.44","Score":"47.57","KEGG ID":"C03804","MS1 Composite Spectrum":"(119.0161, 9762.98)(120.0227, 1255.27)(159.0075, 4372.48)(137.0266, 64749.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"S-Methyl-L-Thiocitrulline","Annotations":"S-Methyl-L-Thiocitrulline [ C7 H15 N3 O2 S, overall=29.18, db=29.18, CAS ID=209589-59-3, METLIN ID=44315 ]","CAS Number":"209589-59-3","ChEBI ID":"","Compound Name":"S-Methyl-L-Thiocitrulline","Ionization mode":"+","Mass":"205.0857","Retention Time":"3.0186665","Score":"29.18","KEGG ID":"","MS1 Composite Spectrum":"(206.0929, 7696.73)(207.094, 1864.39)(223.1163, 3491.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Soyasaponin III","Annotations":"Soyasaponin III [ C42 H68 O14, overall=77.74, db=77.74, CAS ID=55304-02-4, KEGG ID=C19865, METLIN ID=73400 ]","CAS Number":"55304-02-4","ChEBI ID":"","Compound Name":"Soyasaponin III","Ionization mode":"-","Mass":"842.4714","Retention Time":"5.7400002","Score":"77.74","KEGG ID":"C19865","MS1 Composite Spectrum":"(841.4641, 9520.74)(842.4665, 4184.48)(843.4692, 1163.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H68 O14","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Spenolimycin +1.3979999","Annotations":"Spenolimycin [ C15 H26 N2 O7, overall=88.76, db=88.76, CAS ID=95041-97-7, KEGG ID=C17970, METLIN ID=71966 ]","CAS Number":"95041-97-7","ChEBI ID":"","Compound Name":"Spenolimycin +1.3979999","Ionization mode":"+","Mass":"346.1747","Retention Time":"1.3979999","Score":"88.76","KEGG ID":"C17970","MS1 Composite Spectrum":"(369.1675, 1800.88)(347.182, 35691.01)(348.1832, 7418.84)(349.1854, 2594.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"S-Sulfanylglutathione","Annotations":"S-Sulfanylglutathione [ C10 H17 N3 O6 S2, overall=46.58, db=46.58, KEGG ID=C17267, METLIN ID=71616 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-Sulfanylglutathione","Ionization mode":"-","Mass":"339.0555","Retention Time":"3.662","Score":"46.58","KEGG ID":"C17267","MS1 Composite Spectrum":"(338.0491, 1336.63)(384.0535, 3221.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O6 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfoglycolithocholate","Annotations":"Sulfoglycolithocholate [ C26 H43 N O7 S, overall=90.03, db=90.03, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sulfoglycolithocholate","Ionization mode":"-","Mass":"513.2746","Retention Time":"6.122333","Score":"90.03","KEGG ID":"C11301","MS1 Composite Spectrum":"(512.2673, 6751.66)(513.2709, 2104.65)(514.2737, 836.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O7 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05030004"},{"Metabolite":"Supinidine","Annotations":"Supinidine [ C8 H13 N O, overall=85.40, db=85.40, CAS ID=551-59-7, KEGG ID=C10400, METLIN ID=68306 ]","CAS Number":"551-59-7","ChEBI ID":"","Compound Name":"Supinidine","Ionization mode":"+","Mass":"139.0998","Retention Time":"6.1426663","Score":"85.4","KEGG ID":"C10400","MS1 Composite Spectrum":"(162.0898, 1911.29)(140.1071, 99990.57)(141.1105, 11816.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tauroursocholic acid +4.9136662","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=68.26, db=68.26, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid +4.9136662","Ionization mode":"+","Mass":"515.2928","Retention Time":"4.9136662","Score":"68.26","KEGG ID":"","MS1 Composite Spectrum":"(516.3, 12357.1)(517.3032, 3416.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -5.6649995","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=93.20, db=93.20, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -5.6649995","Ionization mode":"-","Mass":"515.2899","Retention Time":"5.6649995","Score":"93.2","KEGG ID":"","MS1 Composite Spectrum":"(514.2826, 16818.44)(515.2864, 4992.38)(516.2847, 1541.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -6.4356666","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=92.55, db=92.55, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -6.4356666","Ionization mode":"-","Mass":"515.2898","Retention Time":"6.4356666","Score":"92.55","KEGG ID":"","MS1 Composite Spectrum":"(514.2825, 19414.87)(515.2861, 5653.39)(516.2853, 1877.45)(496.2723, 2012.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursodeoxycholic acid -7.2923336","Annotations":"Tauroursodeoxycholic acid [ C26 H45 N O6 S, overall=91.64, db=91.64, Lipid ID=LMST05040015, CAS ID=14605-22-2, KEGG ID=C16868, METLIN ID=205 ]","CAS Number":"14605-22-2","ChEBI ID":"","Compound Name":"Tauroursodeoxycholic acid -7.2923336","Ionization mode":"-","Mass":"499.2952","Retention Time":"7.2923336","Score":"91.64","KEGG ID":"C16868","MS1 Composite Spectrum":"(498.2879, 9959.17)(499.2909, 3270.63)(500.2908, 975.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05040015"},{"Metabolite":"Tebuconazole +5.7496667","Annotations":"Tebuconazole [ C16 H22 Cl N3 O, overall=48.03, db=48.03, CAS ID=107534-96-3, KEGG ID=C18489, METLIN ID=72295 ]","CAS Number":"107534-96-3","ChEBI ID":"","Compound Name":"Tebuconazole +5.7496667","Ionization mode":"+","Mass":"307.1433","Retention Time":"5.7496667","Score":"48.03","KEGG ID":"C18489","MS1 Composite Spectrum":"(330.1354, 1755.29)(308.1502, 5535.67)(309.1591, 1799.95)(325.1762, 5037.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 Cl N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"tert-butyl p-Toluate","Annotations":"tert-butyl p-Toluate [ C12 H16 O2, overall=47.00, db=47.00, CAS ID=13756-42-8, METLIN ID=45038 ]","CAS Number":"13756-42-8","ChEBI ID":"","Compound Name":"tert-butyl p-Toluate","Ionization mode":"+","Mass":"232.1087","Retention Time":"1.1353333","Score":"47","KEGG ID":"","MS1 Composite Spectrum":"(215.1039, 12174.14)(255.0994, 9974.27)(233.116, 2850.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tetrahydropteridine","Annotations":"Tetrahydropteridine [ C6 H8 N4, overall=45.30, db=45.30, CAS ID=10593-78-9, KEGG ID=C05650, METLIN ID=6086, HMP ID=HMDB01216 ]","CAS Number":"10593-78-9","ChEBI ID":"","Compound Name":"Tetrahydropteridine","Ionization mode":"+","Mass":"136.0743","Retention Time":"1.1713333","Score":"45.3","KEGG ID":"C05650","MS1 Composite Spectrum":"(159.0635, 8803.92)(137.0815, 2007.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N4","Frequency":"3","HMP ID":"HMDB01216","LMP ID":""},{"Metabolite":"Tetranitromethane","Annotations":"Tetranitromethane [ C N4 O8, overall=47.58, db=47.58, CAS ID=509-14-8, KEGG ID=C19300, METLIN ID=73012 ]","CAS Number":"509-14-8","ChEBI ID":"","Compound Name":"Tetranitromethane","Ionization mode":"+","Mass":"195.9714","Retention Time":"0.839","Score":"47.58","KEGG ID":"C19300","MS1 Composite Spectrum":"(196.9788, 2731.33)(214.0056, 2409.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C N4 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6]","Annotations":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] [ C55 H100 O6, overall=73.10, db=73.10, Lipid ID=LMGL03010135, CAS ID=, METLIN ID=4832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6]","Ionization mode":"+","Mass":"873.7783","Retention Time":"13.738335","Score":"73.1","KEGG ID":"","MS1 Composite Spectrum":"(874.7856, 4135.54)(875.7884, 2999.09)(876.797, 1768.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H100 O6","Frequency":"3","HMP ID":"","LMP ID":"LMGL03010135"},{"Metabolite":"Thalsimine +6.9429994","Annotations":"Thalsimine [ C38 H40 N2 O7, overall=54.34, db=54.34, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ]","CAS Number":"5525-36-0","ChEBI ID":"","Compound Name":"Thalsimine +6.9429994","Ionization mode":"+","Mass":"636.2887","Retention Time":"6.9429994","Score":"54.34","KEGG ID":"C09661","MS1 Composite Spectrum":"(637.296, 4791.93)(638.2905, 2905.0)(639.2985, 2682.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H40 N2 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thiacetazone +0.876","Annotations":"Thiacetazone [ C10 H12 N4 O S, overall=58.44, db=58.44, CAS ID=104-06-3, METLIN ID=2827 ]","CAS Number":"104-06-3","ChEBI ID":"","Compound Name":"Thiacetazone +0.876","Ionization mode":"+","Mass":"258.0572","Retention Time":"0.876","Score":"58.44","KEGG ID":"","MS1 Composite Spectrum":"(259.0648, 24081.77)(260.0676, 3401.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thiacetazone +3.3666668","Annotations":"Thiacetazone [ C10 H12 N4 O S, overall=44.99, db=44.99, CAS ID=104-06-3, METLIN ID=2827 ]","CAS Number":"104-06-3","ChEBI ID":"","Compound Name":"Thiacetazone +3.3666668","Ionization mode":"+","Mass":"231.1161","Retention Time":"3.3666668","Score":"44.99","KEGG ID":"","MS1 Composite Spectrum":"(254.1078, 4491.85)(485.2191, 2882.74)(232.1269, 2110.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid","Annotations":"Thiodiacetic acid [ C4 H6 O4 S, overall=76.12, db=76.12, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ]","CAS Number":"123-93-3","ChEBI ID":"","Compound Name":"Thiodiacetic acid","Ionization mode":"-","Mass":"210.0196","Retention Time":"1.1056668","Score":"76.12","KEGG ID":"C14872","MS1 Composite Spectrum":"(209.0123, 15843.38)(210.0162, 1152.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -1.011","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=91.98, db=91.98, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -1.011","Ionization mode":"-","Mass":"226.0144","Retention Time":"1.011","Score":"91.98","KEGG ID":"C14873","MS1 Composite Spectrum":"(225.0072, 23272.76)(226.0107, 1789.65)(227.0128, 1337.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thiothixene","Annotations":"Thiothixene [ C23 H29 N3 O2 S2, overall=81.73, db=81.73, CAS ID=5591-45-7, KEGG ID=D00374, METLIN ID=43349 ]","CAS Number":"5591-45-7","ChEBI ID":"","Compound Name":"Thiothixene","Ionization mode":"+","Mass":"465.1539","Retention Time":"4.261333","Score":"81.73","KEGG ID":"D00374","MS1 Composite Spectrum":"(466.1612, 17654.84)(467.1639, 3939.39)(468.1592, 3140.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N3 O2 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu +1.3696666","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=73.68, db=73.68, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu +1.3696666","Ionization mode":"+","Mass":"232.1428","Retention Time":"1.3696666","Score":"73.68","KEGG ID":"","MS1 Composite Spectrum":"(215.1378, 3682.53)(255.1341, 3426.86)(233.1501, 13921.82)(234.1493, 1021.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu -3.6439998","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=98.54, db=98.54, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu -3.6439998","Ionization mode":"-","Mass":"232.1419","Retention Time":"3.6439998","Score":"98.54","KEGG ID":"","MS1 Composite Spectrum":"(463.2754, 1658.53)(231.1346, 43550.92)(232.1378, 5828.09)(233.1396, 634.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Ser Thr","Annotations":"Thr Ser Thr [ C11 H21 N3 O7, overall=50.09, db=50.09, METLIN ID=22796 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ser Thr","Ionization mode":"+","Mass":"324.1679","Retention Time":"3.1466665","Score":"50.09","KEGG ID":"","MS1 Composite Spectrum":"(325.1751, 5799.74)(326.1702, 2280.93)(327.1631, 1298.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tocoretinate","Annotations":"Tocoretinate [ C49 H76 O3, overall=57.11, db=57.11, CAS ID=40516-48-1, KEGG ID=C12967, METLIN ID=69519 ]","CAS Number":"40516-48-1","ChEBI ID":"","Compound Name":"Tocoretinate","Ionization mode":"+","Mass":"712.5765","Retention Time":"13.122334","Score":"57.11","KEGG ID":"C12967","MS1 Composite Spectrum":"(713.5838, 5750.54)(714.5945, 2746.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H76 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Todralazine +1.6253333","Annotations":"Todralazine [ C11 H12 N4 O2, overall=45.80, db=45.80, CAS ID=14679-73-3, METLIN ID=43492 ]","CAS Number":"14679-73-3","ChEBI ID":"","Compound Name":"Todralazine +1.6253333","Ionization mode":"+","Mass":"249.1201","Retention Time":"1.6253333","Score":"45.8","KEGG ID":"","MS1 Composite Spectrum":"(232.1176, 1704.88)(250.1292, 4111.31)(499.2489, 3887.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"TPEN","Annotations":"TPEN [ C26 H28 N6, overall=94.61, db=94.61, CAS ID=16858-02-9, METLIN ID=64817 ]","CAS Number":"16858-02-9","ChEBI ID":"","Compound Name":"TPEN","Ionization mode":"+","Mass":"441.2622","Retention Time":"5.1913333","Score":"94.61","KEGG ID":"","MS1 Composite Spectrum":"(442.2703, 38200.32)(443.2727, 10742.58)(444.2762, 2168.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"trans,cis-Lauro-2,6-dienoyl-CoA","Annotations":"trans,cis-Lauro-2,6-dienoyl-CoA [ C33 H54 N7 O17 P3 S, overall=59.54, db=59.54, KEGG ID=C05279, METLIN ID=61989, HMP ID=HMDB11123 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans,cis-Lauro-2,6-dienoyl-CoA","Ionization mode":"-","Mass":"1005.274","Retention Time":"0.89033335","Score":"59.54","KEGG ID":"C05279","MS1 Composite Spectrum":"(1004.2708, 3369.17)(1005.2702, 3264.97)(1006.265, 4375.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H54 N7 O17 P3 S","Frequency":"3","HMP ID":"HMDB11123","LMP ID":""},{"Metabolite":"Tremetone","Annotations":"Tremetone [ C13 H14 O2, overall=71.53, db=71.53, CAS ID=4976-25-4, KEGG ID=C08992, METLIN ID=67334 ]","CAS Number":"4976-25-4","ChEBI ID":"","Compound Name":"Tremetone","Ionization mode":"+","Mass":"202.1002","Retention Time":"11.701","Score":"71.53","KEGG ID":"C08992","MS1 Composite Spectrum":"(203.1075, 9856.31)(204.1119, 2039.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Triacetin +0.93899995","Annotations":"Triacetin [ C9 H14 O6, overall=66.37, db=66.37, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin +0.93899995","Ionization mode":"+","Mass":"253.1163","Retention Time":"0.93899995","Score":"66.37","KEGG ID":"","MS1 Composite Spectrum":"(236.113, 14230.07)(237.1175, 2898.13)(254.1234, 9343.66)(255.1356, 2277.3)(256.1283, 1905.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"3","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Triamcinolone Diacetate -9.232333","Annotations":"Triamcinolone Diacetate [ C25 H31 F O8, overall=66.87, db=66.87, CAS ID=67-78-7, KEGG ID=C08184, METLIN ID=44154 ]","CAS Number":"67-78-7","ChEBI ID":"","Compound Name":"Triamcinolone Diacetate -9.232333","Ionization mode":"-","Mass":"538.2212","Retention Time":"9.232333","Score":"66.87","KEGG ID":"C08184","MS1 Composite Spectrum":"(537.2139, 4598.04)(538.2178, 1611.99)(539.2155, 1252.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H31 F O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Triamiphos","Annotations":"Triamiphos [ C12 H19 N6 O P, overall=48.15, db=48.15, CAS ID=1031-47-6, KEGG ID=C18927, METLIN ID=72688 ]","CAS Number":"1031-47-6","ChEBI ID":"","Compound Name":"Triamiphos","Ionization mode":"+","Mass":"294.1325","Retention Time":"3.2093334","Score":"48.15","KEGG ID":"C18927","MS1 Composite Spectrum":"(295.1398, 9932.13)(296.1437, 2371.39)(312.1644, 3468.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N6 O P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A +8.6","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=86.15, db=86.15, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +8.6","Ionization mode":"+","Mass":"302.1633","Retention Time":"8.6","Score":"86.15","KEGG ID":"","MS1 Composite Spectrum":"(303.1705, 12787.2)(304.1748, 2741.24)(305.1757, 1237.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"3","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichostatin A +9.185333","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=74.87, db=74.87, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +9.185333","Ionization mode":"+","Mass":"302.1635","Retention Time":"9.185333","Score":"74.87","KEGG ID":"","MS1 Composite Spectrum":"(303.1703, 7987.18)(304.1748, 2087.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"3","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichostatin A +9.2456665","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=80.78, db=80.78, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +9.2456665","Ionization mode":"+","Mass":"302.1633","Retention Time":"9.2456665","Score":"80.78","KEGG ID":"","MS1 Composite Spectrum":"(303.1705, 12870.78)(304.175, 2887.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"3","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trimeprazine","Annotations":"Trimeprazine [ C18 H22 N2 S, overall=64.99, db=64.99, CAS ID=84-96-8, KEGG ID=C07172, METLIN ID=2942 ]","CAS Number":"84-96-8","ChEBI ID":"","Compound Name":"Trimeprazine","Ionization mode":"+","Mass":"298.1532","Retention Time":"1.399","Score":"64.99","KEGG ID":"C07172","MS1 Composite Spectrum":"(299.1605, 32566.89)(300.1576, 10042.69)(301.1509, 3615.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Triterpenoid","Annotations":"Triterpenoid [ C30 H48 O7 S, overall=92.58, db=92.58, METLIN ID=7049, HMP ID=HMDB04309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triterpenoid","Ionization mode":"-","Mass":"552.3103","Retention Time":"7.7439995","Score":"92.58","KEGG ID":"","MS1 Composite Spectrum":"(551.303, 14476.13)(552.3061, 4732.75)(553.3062, 1709.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O7 S","Frequency":"3","HMP ID":"HMDB04309","LMP ID":""},{"Metabolite":"Tromethamine","Annotations":"Tromethamine [ C4 H11 N O3, overall=47.59, db=47.59, CAS ID=, KEGG ID=C07182, METLIN ID=43366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tromethamine","Ionization mode":"+","Mass":"104.0471","Retention Time":"0.92333335","Score":"47.59","KEGG ID":"C07182","MS1 Composite Spectrum":"(122.0811, 8559.8)(226.1273, 2423.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Gln Ala","Annotations":"Trp Gln Ala [ C19 H25 N5 O5, overall=70.01, db=70.01, METLIN ID=21697 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Gln Ala","Ionization mode":"+","Mass":"420.2103","Retention Time":"3.8493335","Score":"70.01","KEGG ID":"","MS1 Composite Spectrum":"(421.2176, 7763.71)(422.2191, 2036.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N5 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Ser Ser","Annotations":"Trp Ser Ser [ C17 H22 N4 O6, overall=70.59, db=70.59, METLIN ID=16659 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Ser Ser","Ionization mode":"+","Mass":"395.1793","Retention Time":"1.3556668","Score":"70.59","KEGG ID":"","MS1 Composite Spectrum":"(378.1776, 2318.81)(396.1876, 4734.75)(397.1897, 1642.79)(398.1934, 1693.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Val Val","Annotations":"Trp Val Val [ C21 H30 N4 O4, overall=62.68, db=62.68, METLIN ID=23565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Val Val","Ionization mode":"-","Mass":"448.2338","Retention Time":"9.877666","Score":"62.68","KEGG ID":"","MS1 Composite Spectrum":"(447.2266, 4525.48)(448.2301, 1144.8)(449.2252, 1562.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trp-P-1","Annotations":"Trp-P-1 [ C13 H13 N3, overall=73.80, db=73.80, CAS ID=62450-06-0, KEGG ID=C19306, METLIN ID=73018 ]","CAS Number":"62450-06-0","ChEBI ID":"","Compound Name":"Trp-P-1","Ionization mode":"+","Mass":"228.1373","Retention Time":"7.7973332","Score":"73.8","KEGG ID":"C19306","MS1 Composite Spectrum":"(211.132, 1345.13)(229.1446, 6665.77)(230.1478, 1615.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide A +1.2036667","Annotations":"Tuliposide A [ C11 H18 O8, overall=52.32, db=52.32, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ]","CAS Number":"19870-30-5","ChEBI ID":"","Compound Name":"Tuliposide A +1.2036667","Ionization mode":"+","Mass":"278.1013","Retention Time":"1.2036667","Score":"52.32","KEGG ID":"C08561","MS1 Composite Spectrum":"(301.091, 3948.52)(279.1083, 7836.99)(280.1078, 2401.26)(296.1356, 2093.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide B +1.0913333","Annotations":"Tuliposide B [ C11 H18 O9, overall=80.84, db=80.84, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ]","CAS Number":"19870-33-8","ChEBI ID":"","Compound Name":"Tuliposide B +1.0913333","Ionization mode":"+","Mass":"316.077","Retention Time":"1.0913333","Score":"80.84","KEGG ID":"C08570","MS1 Composite Spectrum":"(317.0843, 8597.02)(318.0871, 1395.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tussilagine +3.4096668","Annotations":"Tussilagine [ C10 H17 N O3, overall=83.57, db=83.57, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ]","CAS Number":"80151-77-5","ChEBI ID":"","Compound Name":"Tussilagine +3.4096668","Ionization mode":"+","Mass":"199.1218","Retention Time":"3.4096668","Score":"83.57","KEGG ID":"C10411","MS1 Composite Spectrum":"(222.1133, 8585.7)(217.1552, 20646.84)(218.1579, 3036.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Gly Pro","Annotations":"Tyr Gly Pro [ C16 H21 N3 O5, overall=68.85, db=68.85, METLIN ID=18039 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Gly Pro","Ionization mode":"+","Mass":"352.1745","Retention Time":"3.9763334","Score":"68.85","KEGG ID":"","MS1 Composite Spectrum":"(353.1818, 10345.5)(354.1838, 3053.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Pro Glu","Annotations":"Tyr Pro Glu [ C19 H25 N3 O7, overall=60.58, db=60.58, METLIN ID=17352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Pro Glu","Ionization mode":"+","Mass":"407.1693","Retention Time":"3.4239998","Score":"60.58","KEGG ID":"","MS1 Composite Spectrum":"(408.1771, 4370.27)(409.1815, 1106.41)(410.1759, 1417.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N3 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Val +3.695","Annotations":"Tyr Val [ C14 H20 N2 O4, overall=57.80, db=57.80, METLIN ID=23784 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Val +3.695","Ionization mode":"+","Mass":"280.1429","Retention Time":"3.695","Score":"57.8","KEGG ID":"","MS1 Composite Spectrum":"(281.1501, 11167.35)(282.1519, 4373.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"UDP-3-ketoglucose","Annotations":"UDP-3-ketoglucose [ C15 H22 N2 O17 P2, overall=37.39, db=37.39, CAS ID=, KEGG ID=C12210, METLIN ID=63727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"UDP-3-ketoglucose","Ionization mode":"+","Mass":"586.0258","Retention Time":"6.692","Score":"37.39","KEGG ID":"C12210","MS1 Composite Spectrum":"(587.0331, 65282.39)(588.0333, 2990.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O17 P2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Undecanedioic acid +3.026","Annotations":"Undecanedioic acid [ C11 H20 O4, overall=97.49, db=97.49, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ]","CAS Number":"1852-04-6","ChEBI ID":"","Compound Name":"Undecanedioic acid +3.026","Ionization mode":"+","Mass":"233.1634","Retention Time":"3.026","Score":"97.49","KEGG ID":"","MS1 Composite Spectrum":"(234.1707, 124463.38)(235.1741, 15446.39)(236.1762, 2055.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O4","Frequency":"3","HMP ID":"HMDB00888","LMP ID":"LMFA01170007"},{"Metabolite":"Urothion","Annotations":"Urothion [ C11 H11 N5 O3 S2, overall=47.62, db=47.62, CAS ID=19295-31-9, METLIN ID=6653, HMP ID=HMDB02377 ]","CAS Number":"19295-31-9","ChEBI ID":"","Compound Name":"Urothion","Ionization mode":"+","Mass":"325.03","Retention Time":"4.0143332","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(348.0187, 2505.45)(326.0376, 4584.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O3 S2","Frequency":"3","HMP ID":"HMDB02377","LMP ID":""},{"Metabolite":"Urothion -4.002","Annotations":"Urothion [ C11 H11 N5 O3 S2, overall=63.04, db=63.04, CAS ID=19295-31-9, METLIN ID=6653, HMP ID=HMDB02377 ]","CAS Number":"19295-31-9","ChEBI ID":"","Compound Name":"Urothion -4.002","Ionization mode":"-","Mass":"325.0292","Retention Time":"4.002","Score":"63.04","KEGG ID":"","MS1 Composite Spectrum":"(324.0219, 5482.69)(325.0251, 793.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O3 S2","Frequency":"3","HMP ID":"HMDB02377","LMP ID":""},{"Metabolite":"Val Ala Ile","Annotations":"Val Ala Ile [ C14 H27 N3 O4, overall=64.83, db=64.83, METLIN ID=17739 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ala Ile","Ionization mode":"+","Mass":"323.1848","Retention Time":"3.0673332","Score":"64.83","KEGG ID":"","MS1 Composite Spectrum":"(324.1916, 14313.73)(325.1947, 4096.31)(326.182, 1142.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Arg","Annotations":"Val Arg [ C11 H23 N5 O3, overall=83.79, db=83.79, METLIN ID=23912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg","Ionization mode":"+","Mass":"273.1807","Retention Time":"1.3936666","Score":"83.79","KEGG ID":"","MS1 Composite Spectrum":"(296.1659, 5514.33)(274.1879, 35575.59)(275.1899, 5936.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asn Gly +1.1413333","Annotations":"Val Asn Gly [ C11 H20 N4 O5, overall=64.09, db=64.09, METLIN ID=15916 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asn Gly +1.1413333","Ionization mode":"+","Mass":"288.142","Retention Time":"1.1413333","Score":"64.09","KEGG ID":"","MS1 Composite Spectrum":"(289.1502, 9753.15)(290.1503, 1792.84)(291.1541, 1760.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N4 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asp Gly","Annotations":"Val Asp Gly [ C11 H19 N3 O6, overall=97.20, db=97.20, METLIN ID=18123 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asp Gly","Ionization mode":"+","Mass":"289.1278","Retention Time":"1.3406668","Score":"97.2","KEGG ID":"","MS1 Composite Spectrum":"(290.135, 81346.62)(291.1382, 10189.77)(292.1412, 3329.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Gly Tyr +4.089333","Annotations":"Val Gly Tyr [ C16 H23 N3 O5, overall=88.67, db=88.67, METLIN ID=21785 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Gly Tyr +4.089333","Ionization mode":"+","Mass":"354.1902","Retention Time":"4.089333","Score":"88.67","KEGG ID":"","MS1 Composite Spectrum":"(355.1975, 20633.74)(356.2002, 4877.45)(357.1968, 1273.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys +1.3466667","Annotations":"Val Lys [ C11 H23 N3 O3, overall=96.77, db=96.77, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys +1.3466667","Ionization mode":"+","Mass":"245.1746","Retention Time":"1.3466667","Score":"96.77","KEGG ID":"","MS1 Composite Spectrum":"(268.1649, 2497.81)(246.1819, 54383.09)(247.185, 8015.08)(248.1881, 1445.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +1.1253333","Annotations":"Val Val [ C10 H20 N2 O3, overall=33.25, db=33.25, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +1.1253333","Ionization mode":"+","Mass":"216.1482","Retention Time":"1.1253333","Score":"33.25","KEGG ID":"","MS1 Composite Spectrum":"(239.1376, 2309.32)(217.1555, 4342.92)(218.1497, 2171.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Valerianine +3.6056669","Annotations":"Valerianine [ C11 H15 N O, overall=85.74, db=85.74, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ]","CAS Number":"30634-66-3","ChEBI ID":"","Compound Name":"Valerianine +3.6056669","Ionization mode":"+","Mass":"177.1158","Retention Time":"3.6056669","Score":"85.74","KEGG ID":"C09991","MS1 Composite Spectrum":"(200.105, 3102.19)(178.123, 18123.29)(179.1259, 2615.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Valiolone","Annotations":"Valiolone [ C7 H12 O6, overall=47.20, db=47.20, KEGG ID=C12113, METLIN ID=69312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valiolone","Ionization mode":"-","Mass":"192.0633","Retention Time":"1.6209999","Score":"47.2","KEGG ID":"C12113","MS1 Composite Spectrum":"(191.0564, 2936.41)(251.076, 1444.71)(173.0454, 2838.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Valproic acid glucuronide","Annotations":"Valproic acid glucuronide [ C14 H24 O8, overall=61.73, db=61.73, CAS ID=60113-83-9, KEGG ID=C03033, METLIN ID=2991, HMP ID=HMDB00901 ]","CAS Number":"60113-83-9","ChEBI ID":"","Compound Name":"Valproic acid glucuronide","Ionization mode":"+","Mass":"320.1486","Retention Time":"4.3473334","Score":"61.73","KEGG ID":"C03033","MS1 Composite Spectrum":"(321.1559, 20773.44)(322.1599, 5296.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O8","Frequency":"3","HMP ID":"HMDB00901","LMP ID":""},{"Metabolite":"Veracevine","Annotations":"Veracevine [ C27 H43 N O8, overall=59.63, db=59.63, CAS ID=5876-23-3, KEGG ID=C10828, METLIN ID=68611 ]","CAS Number":"5876-23-3","ChEBI ID":"","Compound Name":"Veracevine","Ionization mode":"+","Mass":"509.2982","Retention Time":"5.84","Score":"59.63","KEGG ID":"C10828","MS1 Composite Spectrum":"(510.3055, 11738.57)(511.3071, 1661.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"V-PYRRO/NO","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=85.59, db=85.59, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO","Ionization mode":"+","Mass":"157.0854","Retention Time":"1.159","Score":"85.59","KEGG ID":"","MS1 Composite Spectrum":"(337.1623, 2248.41)(158.0927, 62236.99)(159.0961, 5384.39)(175.1185, 5200.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"V-PYRRO/NO +1.289","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=90.98, db=90.98, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO +1.289","Ionization mode":"+","Mass":"157.0856","Retention Time":"1.289","Score":"90.98","KEGG ID":"","MS1 Composite Spectrum":"(140.0809, 8430.34)(158.0929, 21374.35)(159.0951, 2167.35)(160.0979, 1079.61)(315.1766, 2503.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Westiellamide +7.8700004","Annotations":"Westiellamide [ C27 H42 N6 O6, overall=57.10, db=57.10, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ]","CAS Number":"131998-54-4","ChEBI ID":"","Compound Name":"Westiellamide +7.8700004","Ionization mode":"+","Mass":"546.3193","Retention Time":"7.8700004","Score":"57.1","KEGG ID":"C15739","MS1 Composite Spectrum":"(547.3266, 12949.16)(548.3301, 5236.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 N6 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Westiellamide +9.048","Annotations":"Westiellamide [ C27 H42 N6 O6, overall=50.92, db=50.92, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ]","CAS Number":"131998-54-4","ChEBI ID":"","Compound Name":"Westiellamide +9.048","Ionization mode":"+","Mass":"546.3206","Retention Time":"9.048","Score":"50.92","KEGG ID":"C15739","MS1 Composite Spectrum":"(569.3109, 2777.92)(547.3277, 10045.14)(548.3301, 4051.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 N6 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Xanthosine","Annotations":"Xanthosine [ C10 H12 N4 O6, overall=76.16, db=76.16, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ]","CAS Number":"146-80-5","ChEBI ID":"","Compound Name":"Xanthosine","Ionization mode":"-","Mass":"284.0755","Retention Time":"3.1373336","Score":"76.16","KEGG ID":"C01762","MS1 Composite Spectrum":"(283.0682, 9312.04)(284.0742, 1425.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O6","Frequency":"3","HMP ID":"HMDB00299","LMP ID":""},{"Metabolite":"Yellow OB","Annotations":"Yellow OB [ C17 H15 N3, overall=39.22, db=39.22, CAS ID=131-79-3, KEGG ID=C19553, METLIN ID=73226 ]","CAS Number":"131-79-3","ChEBI ID":"","Compound Name":"Yellow OB","Ionization mode":"+","Mass":"261.1257","Retention Time":"1.3973333","Score":"39.22","KEGG ID":"C19553","MS1 Composite Spectrum":"(262.1354, 6045.31)(279.1594, 2716.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H15 N3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Zalcitabine +1.133","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=65.88, db=65.88, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine +1.133","Ionization mode":"+","Mass":"211.0966","Retention Time":"1.133","Score":"65.88","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1039, 20272.29)(213.1096, 3201.85)(229.1293, 6171.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Zaprinast +1.297","Annotations":"Zaprinast [ C13 H13 N5 O2, overall=75.16, db=75.16, CAS ID=37762-06-4, METLIN ID=44292 ]","CAS Number":"37762-06-4","ChEBI ID":"","Compound Name":"Zaprinast +1.297","Ionization mode":"+","Mass":"271.1069","Retention Time":"1.297","Score":"75.16","KEGG ID":"","MS1 Composite Spectrum":"(272.1142, 10712.65)(273.1142, 2176.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N5 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Cassaic acid","Annotations":"(-)-Cassaic acid [ C20 H30 O4, overall=75.16, db=75.16, METLIN ID=53618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Cassaic acid","Ionization mode":"-","Mass":"380.2185","Retention Time":"7.3585","Score":"75.16","KEGG ID":"","MS1 Composite Spectrum":"(379.2112, 15514.56)(380.2152, 4152.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Fusicoplagin A","Annotations":"(-)-Fusicoplagin A [ C24 H38 O7, overall=64.20, db=64.20, METLIN ID=53690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Fusicoplagin A","Ionization mode":"+","Mass":"438.2634","Retention Time":"5.3055","Score":"64.2","KEGG ID":"","MS1 Composite Spectrum":"(439.2706, 12508.51)(440.2734, 1944.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Illudin M","Annotations":"(-)-Illudin M [ C15 H20 O3, overall=47.33, db=47.33, KEGG ID=C09687, METLIN ID=53504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Illudin M","Ionization mode":"+","Mass":"248.1406","Retention Time":"1.1475","Score":"47.33","KEGG ID":"C09687","MS1 Composite Spectrum":"(271.1302, 8114.31)(249.1451, 4078.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Jolkinol A","Annotations":"(-)-Jolkinol A [ C29 H36 O6, overall=29.32, db=29.32, METLIN ID=53682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Jolkinol A","Ionization mode":"+","Mass":"480.2471","Retention Time":"9.882","Score":"29.32","KEGG ID":"","MS1 Composite Spectrum":"(503.2351, 1611.08)(481.2552, 2136.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Kanshone A +10.746","Annotations":"(-)-Kanshone A [ C15 H24 O2, overall=62.41, db=62.41, METLIN ID=53426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Kanshone A +10.746","Ionization mode":"+","Mass":"236.1783","Retention Time":"10.746","Score":"62.41","KEGG ID":"","MS1 Composite Spectrum":"(259.1676, 2663.38)(237.1854, 5214.94)(238.1875, 1598.98)(254.2128, 4611.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Kanshone A +4.4560003","Annotations":"(-)-Kanshone A [ C15 H24 O2, overall=62.34, db=62.34, METLIN ID=53426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Kanshone A +4.4560003","Ionization mode":"+","Mass":"258.1583","Retention Time":"4.4560003","Score":"62.34","KEGG ID":"","MS1 Composite Spectrum":"(259.1656, 6256.32)(260.17, 1770.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Methallenestrilphenol +1.6270001","Annotations":"(-)-Methallenestrilphenol [ C17 H20 O3, overall=14.44, db=14.44, KEGG ID=C15153, METLIN ID=70643 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Methallenestrilphenol +1.6270001","Ionization mode":"+","Mass":"272.1397","Retention Time":"1.6270001","Score":"14.44","KEGG ID":"C15153","MS1 Composite Spectrum":"(295.1318, 1707.26)(273.147, 6838.95)(274.142, 3142.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Quercitol","Annotations":"(+)-Quercitol [ C6 H12 O5, overall=78.35, db=78.35, CAS ID=488-73-3, KEGG ID=C08258, METLIN ID=66869 ]","CAS Number":"488-73-3","ChEBI ID":"","Compound Name":"(+)-Quercitol","Ionization mode":"+","Mass":"186.0511","Retention Time":"1.1265","Score":"78.35","KEGG ID":"C08258","MS1 Composite Spectrum":"(187.0584, 12544.48)(188.0606, 1307.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Veraguensin","Annotations":"(+)-Veraguensin [ C22 H28 O5, overall=72.40, db=72.40, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ]","CAS Number":"19950-55-1","ChEBI ID":"","Compound Name":"(+)-Veraguensin","Ionization mode":"-","Mass":"372.1954","Retention Time":"6.7255","Score":"72.4","KEGG ID":"C10892","MS1 Composite Spectrum":"(371.1881, 5195.36)(372.1916, 1457.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Veraguensin -7.1425","Annotations":"(+)-Veraguensin [ C22 H28 O5, overall=77.27, db=77.27, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ]","CAS Number":"19950-55-1","ChEBI ID":"","Compound Name":"(+)-Veraguensin -7.1425","Ionization mode":"-","Mass":"372.1958","Retention Time":"7.1425","Score":"77.27","KEGG ID":"C10892","MS1 Composite Spectrum":"(371.1885, 10413.86)(372.1919, 2902.63)(373.1893, 993.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.847","Annotations":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=52.83, db=52.83, KEGG ID=C04875, METLIN ID=66272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.847","Ionization mode":"-","Mass":"339.2027","Retention Time":"8.847","Score":"52.83","KEGG ID":"C04875","MS1 Composite Spectrum":"(338.1955, 2232.81)(339.2004, 879.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol +1.3034999","Annotations":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=46.00, db=46.00, KEGG ID=C04166, METLIN ID=66125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol +1.3034999","Ionization mode":"+","Mass":"224.139","Retention Time":"1.3034999","Score":"46","KEGG ID":"C04166","MS1 Composite Spectrum":"(247.1297, 1492.38)(225.1463, 12581.01)(226.1424, 2079.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(±)5-HETE","Annotations":"(±)5-HETE [ C20 H32 O3, overall=61.93, db=61.93, Lipid ID=LMFA03060084, CAS ID=73307-52-5, METLIN ID=36336 ]","CAS Number":"73307-52-5","ChEBI ID":"","Compound Name":"(±)5-HETE","Ionization mode":"+","Mass":"342.2172","Retention Time":"11.3064995","Score":"61.93","KEGG ID":"","MS1 Composite Spectrum":"(343.2245, 15314.39)(344.2297, 5453.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA03060084"},{"Metabolite":"(10S)-Juvenile hormone III diol","Annotations":"(10S)-Juvenile hormone III diol [ C16 H28 O4, overall=47.60, db=47.60, CAS ID=, KEGG ID=C16505, METLIN ID=64605 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III diol","Ionization mode":"+","Mass":"284.1988","Retention Time":"10.6235","Score":"47.6","KEGG ID":"C16505","MS1 Composite Spectrum":"(285.2061, 1938.17)(302.2326, 1900.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(11Z)-8,18-propano-retinal","Annotations":"(11Z)-8,18-propano-retinal [ C23 H32 O, overall=75.55, db=75.55, Lipid ID=LMPR01090045, METLIN ID=41535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(11Z)-8,18-propano-retinal","Ionization mode":"+","Mass":"324.2455","Retention Time":"9.9995","Score":"75.55","KEGG ID":"","MS1 Composite Spectrum":"(325.2528, 8655.76)(326.2564, 2377.47)(327.2636, 1170.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32 O","Frequency":"2","HMP ID":"","LMP ID":"LMPR01090045"},{"Metabolite":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.6355","Annotations":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=68.34, db=68.34, CAS ID=819850-13-0, METLIN ID=44983 ]","CAS Number":"819850-13-0","ChEBI ID":"","Compound Name":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.6355","Ionization mode":"+","Mass":"231.1123","Retention Time":"1.6355","Score":"68.34","KEGG ID":"","MS1 Composite Spectrum":"(232.1196, 15088.47)(233.1202, 2867.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.271","Annotations":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=76.13, db=76.13, CAS ID=819850-13-0, METLIN ID=44983 ]","CAS Number":"819850-13-0","ChEBI ID":"","Compound Name":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.271","Ionization mode":"+","Mass":"253.096","Retention Time":"4.271","Score":"76.13","KEGG ID":"","MS1 Composite Spectrum":"(254.1033, 34761.09)(255.1084, 6094.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +11.8175","Annotations":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=78.09, db=78.09, Lipid ID=LMFA02010014, METLIN ID=74959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +11.8175","Ionization mode":"+","Mass":"268.2043","Retention Time":"11.8175","Score":"78.09","KEGG ID":"","MS1 Composite Spectrum":"(291.1923, 2375.21)(286.2381, 5936.05)(287.2405, 1408.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA02010014"},{"Metabolite":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.6245","Annotations":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=47.30, db=47.30, KEGG ID=C19831, METLIN ID=73385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.6245","Ionization mode":"-","Mass":"155.0583","Retention Time":"1.6245","Score":"47.3","KEGG ID":"C19831","MS1 Composite Spectrum":"(154.0512, 2182.4)(200.0563, 1912.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.226","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=85.18, db=85.18, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.226","Ionization mode":"+","Mass":"257.1996","Retention Time":"5.226","Score":"85.18","KEGG ID":"","MS1 Composite Spectrum":"(258.2069, 10948.85)(259.2099, 1878.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.876","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=78.71, db=78.71, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.876","Ionization mode":"+","Mass":"408.2866","Retention Time":"7.876","Score":"78.71","KEGG ID":"","MS1 Composite Spectrum":"(431.2782, 1793.16)(426.3205, 12031.27)(427.3232, 3364.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.2215","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.50, db=99.50, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.2215","Ionization mode":"+","Mass":"408.2877","Retention Time":"8.2215","Score":"99.5","KEGG ID":"","MS1 Composite Spectrum":"(431.277, 5181.9)(432.281, 2265.01)(426.3215, 32379.27)(427.3248, 8957.2)(428.3261, 1627.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0775","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=98.37, db=98.37, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0775","Ionization mode":"+","Mass":"408.2882","Retention Time":"9.0775","Score":"98.37","KEGG ID":"","MS1 Composite Spectrum":"(431.2768, 24144.81)(432.2809, 7369.92)(433.2847, 1675.02)(426.322, 341015.53)(427.3248, 99054.26)(428.3272, 15623.41)(429.3295, 1601.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.0405","Annotations":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=72.17, db=72.17, METLIN ID=42697 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.0405","Ionization mode":"-","Mass":"408.286","Retention Time":"7.0405","Score":"72.17","KEGG ID":"","MS1 Composite Spectrum":"(407.2787, 3360.02)(408.2809, 937.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.9705","Annotations":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=70.83, db=70.83, METLIN ID=42697 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.9705","Ionization mode":"-","Mass":"408.2859","Retention Time":"8.9705","Score":"70.83","KEGG ID":"","MS1 Composite Spectrum":"(407.2786, 4835.76)(408.2826, 1544.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine","Annotations":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=60.89, db=60.89, Lipid ID=LMST05040007, METLIN ID=57993 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine","Ionization mode":"+","Mass":"574.365","Retention Time":"8.2215","Score":"60.89","KEGG ID":"","MS1 Composite Spectrum":"(575.371, 4400.55)(576.3752, 1822.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H51 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040007"},{"Metabolite":"(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +12.354","Annotations":"(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol [ C27 H48 O7, overall=59.41, db=59.41, Lipid ID=LMST01010327, METLIN ID=83928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +12.354","Ionization mode":"+","Mass":"501.3663","Retention Time":"12.354","Score":"59.41","KEGG ID":"","MS1 Composite Spectrum":"(502.3738, 2591.08)(503.3775, 1841.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST01010327"},{"Metabolite":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.98","Annotations":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone [ C19 H18 O3, overall=83.73, db=83.73, CAS ID=52490-15-0, KEGG ID=C15049, METLIN ID=70543 ]","CAS Number":"52490-15-0","ChEBI ID":"","Compound Name":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.98","Ionization mode":"+","Mass":"334.1189","Retention Time":"11.98","Score":"83.73","KEGG ID":"C15049","MS1 Composite Spectrum":"(317.1153, 7665.12)(318.1194, 1498.71)(335.1253, 1212.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +4.152","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=78.57, db=78.57, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +4.152","Ionization mode":"+","Mass":"99.0684","Retention Time":"4.152","Score":"78.57","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0757, 20998.08)(101.0757, 1632.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-O-Phospho-3-sulfolactate","Annotations":"(2R)-O-Phospho-3-sulfolactate [ C3 H7 O9 P S, overall=57.82, db=57.82, KEGG ID=C11536, METLIN ID=69090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-O-Phospho-3-sulfolactate","Ionization mode":"-","Mass":"295.9603","Retention Time":"0.861","Score":"57.82","KEGG ID":"C11536","MS1 Composite Spectrum":"(294.9531, 9406.66)(295.9545, 1892.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 O9 P S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(2R,4S)-2,4-Diaminopentanoate +0.8775","Annotations":"(2R,4S)-2,4-Diaminopentanoate [ C5 H12 N2 O2, overall=47.24, db=47.24, CAS ID=, KEGG ID=C03943, METLIN ID=63633 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R,4S)-2,4-Diaminopentanoate +0.8775","Ionization mode":"+","Mass":"132.0902","Retention Time":"0.8775","Score":"47.24","KEGG ID":"C03943","MS1 Composite Spectrum":"(155.0796, 6473.33)(133.0974, 8636.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(2R,4S)-2,4-Diaminopentanoate +1.6775","Annotations":"(2R,4S)-2,4-Diaminopentanoate [ C5 H12 N2 O2, overall=81.38, db=81.38, CAS ID=, KEGG ID=C03943, METLIN ID=63633 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R,4S)-2,4-Diaminopentanoate +1.6775","Ionization mode":"+","Mass":"132.0902","Retention Time":"1.6775","Score":"81.38","KEGG ID":"C03943","MS1 Composite Spectrum":"(155.0818, 8217.39)(133.0974, 13325.24)(134.1003, 1416.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside)","Annotations":"(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) [ C48 H70 O6, overall=47.16, db=47.16, CAS ID=, KEGG ID=C15935, METLIN ID=64116 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside)","Ionization mode":"-","Mass":"802.5361","Retention Time":"10.604","Score":"47.16","KEGG ID":"C15935","MS1 Composite Spectrum":"(801.5289, 1343.1)(802.5314, 901.28)(803.543, 12137.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H70 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid","Annotations":"(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid [ C16 H28 O7, overall=57.34, db=57.34, Lipid ID=LMFA01170074, KEGG ID=C04655, METLIN ID=45917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid","Ionization mode":"+","Mass":"332.1826","Retention Time":"3.7735","Score":"57.34","KEGG ID":"C04655","MS1 Composite Spectrum":"(315.1779, 2221.18)(333.1909, 3854.84)(334.193, 1812.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O7","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170074"},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline +1.3425","Annotations":"(2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=61.41, db=61.41, KEGG ID=C17366, METLIN ID=71640 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,5S)-trans-Carboxymethylproline +1.3425","Ionization mode":"+","Mass":"173.0697","Retention Time":"1.3425","Score":"61.41","KEGG ID":"C17366","MS1 Composite Spectrum":"(174.077, 12048.06)(175.0768, 2050.09)(191.1055, 3620.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid +6.0015","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=44.18, db=44.18, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid +6.0015","Ionization mode":"+","Mass":"184.1109","Retention Time":"6.0015","Score":"44.18","KEGG ID":"C11405","MS1 Composite Spectrum":"(167.1073, 3121.14)(207.101, 2253.33)(185.1183, 5098.88)(202.1446, 6465.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"(4OH,8Z,t18:1) sphingosine +5.8875","Annotations":"(4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=85.78, db=85.78, Lipid ID=LMSP01080009, METLIN ID=53909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4OH,8Z,t18:1) sphingosine +5.8875","Ionization mode":"+","Mass":"315.2773","Retention Time":"5.8875","Score":"85.78","KEGG ID":"","MS1 Composite Spectrum":"(316.2845, 9926.88)(317.2881, 1943.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O3","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080009"},{"Metabolite":"(6S)-dehydrovomifoliol +0.9715","Annotations":"(6S)-dehydrovomifoliol [ C13 H18 O3, overall=80.80, db=80.80, KEGG ID=C02533, METLIN ID=53371 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(6S)-dehydrovomifoliol +0.9715","Ionization mode":"+","Mass":"244.1064","Retention Time":"0.9715","Score":"80.8","KEGG ID":"C02533","MS1 Composite Spectrum":"(245.1137, 19158.23)(246.1173, 3117.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +12.3155","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=37.61, db=37.61, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ]","CAS Number":"81135-57-1","ChEBI ID":"","Compound Name":"(E)-2-Butenyl-4-methyl-threonine +12.3155","Ionization mode":"+","Mass":"187.1222","Retention Time":"12.3155","Score":"37.61","KEGG ID":"C12029","MS1 Composite Spectrum":"(170.1217, 2314.97)(188.1296, 3488.29)(375.2515, 2318.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +4.851","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=81.97, db=81.97, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ]","CAS Number":"81135-57-1","ChEBI ID":"","Compound Name":"(E)-2-Butenyl-4-methyl-threonine +4.851","Ionization mode":"+","Mass":"187.1218","Retention Time":"4.851","Score":"81.97","KEGG ID":"C12029","MS1 Composite Spectrum":"(210.1125, 5207.69)(188.1288, 33351.63)(189.1316, 4540.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-3-methylglutaconic acid +1.6255","Annotations":"(E)-3-methylglutaconic acid [ C6 H8 O4, overall=47.41, db=47.41, Lipid ID=LMFA01170068, METLIN ID=45911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(E)-3-methylglutaconic acid +1.6255","Ionization mode":"+","Mass":"144.0423","Retention Time":"1.6255","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(145.0499, 3490.09)(162.0759, 3720.04)(289.0951, 1377.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170068"},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.622","Annotations":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=47.28, db=47.28, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ]","CAS Number":"4042-36-8","ChEBI ID":"","Compound Name":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.622","Ionization mode":"+","Mass":"129.0428","Retention Time":"1.622","Score":"47.28","KEGG ID":"C02237","MS1 Composite Spectrum":"(130.0501, 9453.07)(276.118, 4000.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O3","Frequency":"2","HMP ID":"HMDB00805","LMP ID":""},{"Metabolite":"(R)-2-Hydroxybutane-1,2,4-tricarboxylate","Annotations":"(R)-2-Hydroxybutane-1,2,4-tricarboxylate [ C7 H10 O7, overall=85.64, db=85.64, CAS ID=, KEGG ID=C01251, METLIN ID=63241 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-2-Hydroxybutane-1,2,4-tricarboxylate","Ionization mode":"-","Mass":"206.0431","Retention Time":"1.385","Score":"85.64","KEGG ID":"C01251","MS1 Composite Spectrum":"(205.035, 1981.5)(265.0579, 827.56)(187.0253, 22465.5)(188.0286, 1506.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-Flurbiprofen","Annotations":"(R)-Flurbiprofen [ C15 H13 F O2, overall=44.78, db=44.78, CAS ID=51543-40-9, METLIN ID=63045 ]","CAS Number":"51543-40-9","ChEBI ID":"","Compound Name":"(R)-Flurbiprofen","Ionization mode":"+","Mass":"244.0894","Retention Time":"4.8715","Score":"44.78","KEGG ID":"","MS1 Composite Spectrum":"(267.0789, 1741.47)(245.0964, 7260.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 F O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-6-O-Methylnorlaudanosoline","Annotations":"(S)-6-O-Methylnorlaudanosoline [ C17 H19 N O4, overall=62.68, db=62.68, CAS ID=, KEGG ID=C06517, METLIN ID=64411 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-6-O-Methylnorlaudanosoline","Ionization mode":"+","Mass":"301.1315","Retention Time":"4.0039997","Score":"62.68","KEGG ID":"C06517","MS1 Composite Spectrum":"(302.1388, 5652.58)(303.1435, 1845.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Mevalonic acid","Annotations":"(S)-Mevalonic acid [ C6 H12 O4, overall=47.54, db=47.54, Lipid ID=LMFA01050352, CAS ID=150-97-0, KEGG ID=C02104, METLIN ID=127, HMP ID=HMDB00227 ]","CAS Number":"150-97-0","ChEBI ID":"","Compound Name":"(S)-Mevalonic acid","Ionization mode":"+","Mass":"74.0368","Retention Time":"0.921","Score":"47.54","KEGG ID":"C02104","MS1 Composite Spectrum":"(92.0706, 6488.19)(166.1075, 9472.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O4","Frequency":"2","HMP ID":"HMDB00227","LMP ID":"LMFA01050352"},{"Metabolite":"?,?-Trehalose +0.997","Annotations":"?,?-Trehalose [ C12 H22 O11, overall=54.34, db=54.34, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ]","CAS Number":"99-20-7","ChEBI ID":"","Compound Name":"?,?-Trehalose +0.997","Ionization mode":"+","Mass":"342.1182","Retention Time":"0.997","Score":"54.34","KEGG ID":"C01083","MS1 Composite Spectrum":"(325.1139, 1259.76)(343.1265, 6374.94)(344.1315, 1315.57)(360.1505, 7082.53)(361.1488, 1933.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-Cyano-3-Hydroxycinnamic Acid","Annotations":"?-Cyano-3-Hydroxycinnamic Acid [ C10 H7 N O3, overall=79.21, db=79.21, CAS ID=54673-07-3, METLIN ID=44302 ]","CAS Number":"54673-07-3","ChEBI ID":"","Compound Name":"?-Cyano-3-Hydroxycinnamic Acid","Ionization mode":"-","Mass":"189.042","Retention Time":"4.484","Score":"79.21","KEGG ID":"","MS1 Composite Spectrum":"(188.0348, 6650.83)(189.0387, 1075.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl","Annotations":"?-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl [ C20 H28 N2 O8, overall=81.34, db=81.34, CAS ID=93860-29-8, METLIN ID=1945 ]","CAS Number":"93860-29-8","ChEBI ID":"","Compound Name":"?-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl","Ionization mode":"+","Mass":"424.185","Retention Time":"4.194","Score":"81.34","KEGG ID":"","MS1 Composite Spectrum":"(425.1923, 21639.64)(426.1946, 5191.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-aminobutyraldehyde +1.1485","Annotations":"?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=63.95, db=63.95, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminobutyraldehyde +1.1485","Ionization mode":"+","Mass":"216.1097","Retention Time":"1.1485","Score":"63.95","KEGG ID":"C15700","MS1 Composite Spectrum":"(217.118, 7615.34)(234.1433, 14301.95)(235.1458, 2384.0)(236.1494, 6818.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-aminopropiononitrile +1.3835","Annotations":"?-Glutamyl-?-aminopropiononitrile [ C8 H13 N3 O3, overall=61.11, db=61.11, CAS ID=, KEGG ID=C06114, METLIN ID=63620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminopropiononitrile +1.3835","Ionization mode":"+","Mass":"199.0957","Retention Time":"1.3835","Score":"61.11","KEGG ID":"C06114","MS1 Composite Spectrum":"(421.1845, 2876.79)(217.1294, 12208.08)(218.1358, 2341.24)(219.1345, 10898.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-Hexalactone +3.6315","Annotations":"?-Hexalactone [ C6 H10 O2, overall=86.87, db=86.87, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone +3.6315","Ionization mode":"+","Mass":"114.0681","Retention Time":"3.6315","Score":"86.87","KEGG ID":"","MS1 Composite Spectrum":"(115.0756, 1871.62)(132.1019, 22911.68)(133.1048, 1987.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"2","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"?-Hexalactone +5.6145","Annotations":"?-Hexalactone [ C6 H10 O2, overall=39.49, db=39.49, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone +5.6145","Ionization mode":"+","Mass":"114.0682","Retention Time":"5.6145","Score":"39.49","KEGG ID":"","MS1 Composite Spectrum":"(115.0755, 6326.49)(116.0717, 1667.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"2","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"?-hydroxy Farnesyl Phosphonic Acid","Annotations":"?-hydroxy Farnesyl Phosphonic Acid [ C15 H27 O4 P, overall=55.71, db=55.71, CAS ID=148796-53-6, METLIN ID=63021 ]","CAS Number":"148796-53-6","ChEBI ID":"","Compound Name":"?-hydroxy Farnesyl Phosphonic Acid","Ionization mode":"+","Mass":"302.1638","Retention Time":"7.651","Score":"55.71","KEGG ID":"","MS1 Composite Spectrum":"(303.171, 6067.91)(304.1773, 2022.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 O4 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?methasone valerate","Annotations":"?methasone valerate [ C27 H37 F O6, overall=73.23, db=73.23, CAS ID=2152-44-5, METLIN ID=3937 ]","CAS Number":"2152-44-5","ChEBI ID":"","Compound Name":"?methasone valerate","Ionization mode":"+","Mass":"498.2415","Retention Time":"1.6285","Score":"73.23","KEGG ID":"","MS1 Composite Spectrum":"(499.2488, 14259.61)(500.2511, 3535.12)(501.2569, 1848.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H37 F O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?methasone valerate -8.044001","Annotations":"?methasone valerate [ C27 H37 F O6, overall=70.80, db=70.80, CAS ID=2152-44-5, METLIN ID=3937 ]","CAS Number":"2152-44-5","ChEBI ID":"","Compound Name":"?methasone valerate -8.044001","Ionization mode":"-","Mass":"536.2792","Retention Time":"8.044001","Score":"70.8","KEGG ID":"","MS1 Composite Spectrum":"(535.2719, 3923.96)(536.2755, 1517.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H37 F O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-Phenylcyclohexylglycolic acid","Annotations":"?-Phenylcyclohexylglycolic acid [ C14 H18 O3, overall=42.77, db=42.77, CAS ID=4335-77-7, METLIN ID=1688 ]","CAS Number":"4335-77-7","ChEBI ID":"","Compound Name":"?-Phenylcyclohexylglycolic acid","Ionization mode":"+","Mass":"234.1264","Retention Time":"3.125","Score":"42.77","KEGG ID":"","MS1 Composite Spectrum":"(257.1159, 3238.79)(491.2466, 2009.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +1.3935001","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=47.16, db=47.16, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +1.3935001","Ionization mode":"+","Mass":"179.0953","Retention Time":"1.3935001","Score":"47.16","KEGG ID":"","MS1 Composite Spectrum":"(381.1785, 1641.46)(180.1022, 11338.07)(197.1304, 3683.32)(376.2176, 1501.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +2.1625","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=84.49, db=84.49, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +2.1625","Ionization mode":"+","Mass":"179.095","Retention Time":"2.1625","Score":"84.49","KEGG ID":"","MS1 Composite Spectrum":"(180.1023, 11729.85)(181.1046, 1554.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +2.2165","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=85.97, db=85.97, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +2.2165","Ionization mode":"+","Mass":"179.0951","Retention Time":"2.2165","Score":"85.97","KEGG ID":"","MS1 Composite Spectrum":"(180.1024, 13650.04)(181.1052, 1412.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +4.08","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=74.14, db=74.14, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +4.08","Ionization mode":"+","Mass":"179.0953","Retention Time":"4.08","Score":"74.14","KEGG ID":"","MS1 Composite Spectrum":"(381.1833, 1225.44)(180.1025, 9184.17)(181.1027, 1433.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +7.2644997","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=90.40, db=90.40, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +7.2644997","Ionization mode":"+","Mass":"179.0951","Retention Time":"7.2644997","Score":"90.4","KEGG ID":"","MS1 Composite Spectrum":"(180.1024, 77672.02)(181.1073, 7815.87)(182.1148, 1340.14)(359.1966, 4207.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-(1-Oxopropyl)-1H-imidazole","Annotations":"1-(1-Oxopropyl)-1H-imidazole [ C6 H8 N2 O, overall=86.51, db=86.51, CAS ID=4122-52-5, KEGG ID=C03007, METLIN ID=65880 ]","CAS Number":"4122-52-5","ChEBI ID":"","Compound Name":"1-(1-Oxopropyl)-1H-imidazole","Ionization mode":"-","Mass":"124.0638","Retention Time":"1.079","Score":"86.51","KEGG ID":"C03007","MS1 Composite Spectrum":"(123.0563, 1200.63)(169.062, 14016.41)(170.0655, 1295.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole","Annotations":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, overall=72.58, db=72.58, METLIN ID=693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole","Ionization mode":"+","Mass":"204.0855","Retention Time":"0.87399995","Score":"72.58","KEGG ID":"","MS1 Composite Spectrum":"(205.093, 26664.06)(206.0943, 4127.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-(3-Aminopropyl)-4-aminobutanal +5.6875","Annotations":"1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=56.82, db=56.82, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(3-Aminopropyl)-4-aminobutanal +5.6875","Ionization mode":"+","Mass":"166.1077","Retention Time":"5.6875","Score":"56.82","KEGG ID":"","MS1 Composite Spectrum":"(167.1159, 9959.0)(168.1168, 2337.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O","Frequency":"2","HMP ID":"HMDB12135","LMP ID":""},{"Metabolite":"1-(4'-Hydroxyphenyl)ethanol +3.465","Annotations":"1-(4'-Hydroxyphenyl)ethanol [ C8 H10 O2, overall=67.21, db=67.21, CAS ID=2380-91-8, KEGG ID=C13638, METLIN ID=69613 ]","CAS Number":"2380-91-8","ChEBI ID":"","Compound Name":"1-(4'-Hydroxyphenyl)ethanol +3.465","Ionization mode":"+","Mass":"138.0679","Retention Time":"3.465","Score":"67.21","KEGG ID":"C13638","MS1 Composite Spectrum":"(139.0752, 9669.84)(140.073, 1327.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-(5-Hydroxy-2-pyrimidinyl)piperazine","Annotations":"1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=46.15, db=46.15, CAS ID=55745-85-2, METLIN ID=1453 ]","CAS Number":"55745-85-2","ChEBI ID":"","Compound Name":"1-(5-Hydroxy-2-pyrimidinyl)piperazine","Ionization mode":"+","Mass":"180.1005","Retention Time":"1.857","Score":"46.15","KEGG ID":"","MS1 Composite Spectrum":"(203.0898, 10277.02)(181.1076, 5696.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-(5-Hydroxy-2-pyrimidinyl)piperazine +1.9565","Annotations":"1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=84.02, db=84.02, CAS ID=55745-85-2, METLIN ID=1453 ]","CAS Number":"55745-85-2","ChEBI ID":"","Compound Name":"1-(5-Hydroxy-2-pyrimidinyl)piperazine +1.9565","Ionization mode":"+","Mass":"180.1004","Retention Time":"1.9565","Score":"84.02","KEGG ID":"","MS1 Composite Spectrum":"(203.0897, 15977.8)(204.093, 1934.03)(181.1077, 9178.56)(198.1342, 3169.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,1,2-Triphenylpropane","Annotations":"1,1,2-Triphenylpropane [ C21 H20, overall=80.19, db=80.19, CAS ID=94871-36-0, KEGG ID=C14278, METLIN ID=69935 ]","CAS Number":"94871-36-0","ChEBI ID":"","Compound Name":"1,1,2-Triphenylpropane","Ionization mode":"+","Mass":"294.1381","Retention Time":"8.558001","Score":"80.19","KEGG ID":"C14278","MS1 Composite Spectrum":"(295.1454, 8793.21)(296.15, 2378.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,1,2-Triphenylpropane +8.593","Annotations":"1,1,2-Triphenylpropane [ C21 H20, overall=82.19, db=82.19, CAS ID=94871-36-0, KEGG ID=C14278, METLIN ID=69935 ]","CAS Number":"94871-36-0","ChEBI ID":"","Compound Name":"1,1,2-Triphenylpropane +8.593","Ionization mode":"+","Mass":"294.1383","Retention Time":"8.593","Score":"82.19","KEGG ID":"C14278","MS1 Composite Spectrum":"(295.1456, 9813.14)(296.1499, 2569.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,1-Diphenyl-2-(4-methoxyphenyl)propene","Annotations":"1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=75.19, db=75.19, KEGG ID=C15179, METLIN ID=70669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,1-Diphenyl-2-(4-methoxyphenyl)propene","Ionization mode":"+","Mass":"322.1357","Retention Time":"4.9445","Score":"75.19","KEGG ID":"C15179","MS1 Composite Spectrum":"(323.143, 172032.75)(324.1459, 33788.56)(325.1444, 10495.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,1-Diphenyl-2-(4-methoxyphenyl)propene +5.644","Annotations":"1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=74.73, db=74.73, KEGG ID=C15179, METLIN ID=70669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,1-Diphenyl-2-(4-methoxyphenyl)propene +5.644","Ionization mode":"+","Mass":"322.1356","Retention Time":"5.644","Score":"74.73","KEGG ID":"C15179","MS1 Composite Spectrum":"(323.1428, 143736.44)(324.1459, 27220.29)(325.1444, 9177.91)(326.1519, 2126.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Bis(chloromethoxy)ethane","Annotations":"1,2-Bis(chloromethoxy)ethane [ C4 H8 Cl2 O2, overall=57.13, db=57.13, CAS ID=13483-18-6, KEGG ID=C19348, METLIN ID=73053 ]","CAS Number":"13483-18-6","ChEBI ID":"","Compound Name":"1,2-Bis(chloromethoxy)ethane","Ionization mode":"+","Mass":"136.0077","Retention Time":"0.836","Score":"57.13","KEGG ID":"C19348","MS1 Composite Spectrum":"(158.9968, 37434.52)(159.9998, 2129.52)(295.0098, 3172.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 Cl2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dihexanoyl-sn-glycerol","Annotations":"1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=98.39, db=98.39, CAS ID=30403-47-5, METLIN ID=45140 ]","CAS Number":"30403-47-5","ChEBI ID":"","Compound Name":"1,2-Dihexanoyl-sn-glycerol","Ionization mode":"+","Mass":"310.1761","Retention Time":"5.1870003","Score":"98.39","KEGG ID":"","MS1 Composite Spectrum":"(311.1834, 57364.9)(312.1863, 8984.99)(313.1886, 1770.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dihexanoyl-sn-glycerol -5.1685","Annotations":"1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=98.45, db=98.45, CAS ID=30403-47-5, METLIN ID=45140 ]","CAS Number":"30403-47-5","ChEBI ID":"","Compound Name":"1,2-Dihexanoyl-sn-glycerol -5.1685","Ionization mode":"-","Mass":"288.1931","Retention Time":"5.1685","Score":"98.45","KEGG ID":"","MS1 Composite Spectrum":"(575.378, 876.19)(287.1858, 65782.12)(288.189, 10695.06)(289.1916, 1539.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dihydroxytacrine -4.8245","Annotations":"1,2-Dihydroxytacrine [ C13 H14 N2 O2, overall=84.74, db=84.74, CAS ID=146345-80-4, METLIN ID=2628 ]","CAS Number":"146345-80-4","ChEBI ID":"","Compound Name":"1,2-Dihydroxytacrine -4.8245","Ionization mode":"-","Mass":"230.106","Retention Time":"4.8245","Score":"84.74","KEGG ID":"","MS1 Composite Spectrum":"(505.2094, 1601.39)(229.0987, 4574.08)(230.1015, 792.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino]","Annotations":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] [ C12 H19 N O4, overall=56.92, db=56.92, CAS ID=10461-27-5, METLIN ID=1573 ]","CAS Number":"10461-27-5","ChEBI ID":"","Compound Name":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino]","Ionization mode":"+","Mass":"258.1586","Retention Time":"3.5865","Score":"56.92","KEGG ID":"","MS1 Composite Spectrum":"(259.1659, 6106.75)(260.1665, 1804.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Dimethyl-6,8-isoquinolinediol +7.1879997","Annotations":"1,3-Dimethyl-6,8-isoquinolinediol [ C11 H11 N O2, overall=77.47, db=77.47, KEGG ID=C12345, METLIN ID=69445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,3-Dimethyl-6,8-isoquinolinediol +7.1879997","Ionization mode":"+","Mass":"189.0797","Retention Time":"7.1879997","Score":"77.47","KEGG ID":"C12345","MS1 Composite Spectrum":"(212.0686, 1190.1)(190.0869, 12991.0)(191.0921, 1810.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Diphenyltetramethyldisiloxane","Annotations":"1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=34.86, db=34.86, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ]","CAS Number":"56-33-7","ChEBI ID":"","Compound Name":"1,3-Diphenyltetramethyldisiloxane","Ionization mode":"+","Mass":"286.1177","Retention Time":"3.1625","Score":"34.86","KEGG ID":"C14251","MS1 Composite Spectrum":"(309.1068, 1850.16)(287.1251, 6373.07)(288.1205, 1428.02)(289.1311, 1367.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O Si2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Diphenyltetramethyldisiloxane +1.3995","Annotations":"1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=58.08, db=58.08, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ]","CAS Number":"56-33-7","ChEBI ID":"","Compound Name":"1,3-Diphenyltetramethyldisiloxane +1.3995","Ionization mode":"+","Mass":"286.1183","Retention Time":"1.3995","Score":"58.08","KEGG ID":"C14251","MS1 Composite Spectrum":"(287.1267, 3880.73)(304.151, 3678.08)(305.1514, 1655.5)(306.1547, 6780.33)(307.15, 2131.35)(308.1596, 2431.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O Si2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid +2.174","Annotations":"1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=67.89, db=67.89, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ]","CAS Number":"1026078-50-1","ChEBI ID":"","Compound Name":"1,4'-Bipiperidine-1'-carboxylic acid +2.174","Ionization mode":"+","Mass":"229.1797","Retention Time":"2.174","Score":"67.89","KEGG ID":"C16836","MS1 Composite Spectrum":"(230.1869, 14553.96)(231.1894, 3477.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,5-Naphthalenediamine +1.3970001","Annotations":"1,5-Naphthalenediamine [ C10 H10 N2, overall=39.83, db=39.83, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ]","CAS Number":"2243-62-1","ChEBI ID":"","Compound Name":"1,5-Naphthalenediamine +1.3970001","Ionization mode":"+","Mass":"158.0831","Retention Time":"1.3970001","Score":"39.83","KEGG ID":"C19463","MS1 Composite Spectrum":"(181.0724, 2953.45)(339.1527, 2356.31)(317.173, 2264.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.696","Annotations":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=82.43, db=82.43, KEGG ID=C15089, METLIN ID=70582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.696","Ionization mode":"+","Mass":"273.1007","Retention Time":"2.696","Score":"82.43","KEGG ID":"C15089","MS1 Composite Spectrum":"(274.108, 26045.04)(275.1113, 5168.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 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1?,25-dihydroxy-24-oxo-23-azaergocalciferol","Ionization mode":"+","Mass":"445.319","Retention Time":"7.251","Score":"62.45","KEGG ID":"","MS1 Composite Spectrum":"(446.3262, 3592.69)(447.3284, 1635.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O4","Frequency":"2","HMP ID":"","LMP ID":"LMST03010007"},{"Metabolite":"1002.401@3.4629998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1002.401@3.4629998","Ionization mode":"+","Mass":"1002.401","Retention Time":"3.4629998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(985.3985, 2174.15)(986.402, 1866.04)(1003.4081, 6004.02)(1004.4112, 2272.93)(1005.4149, 1137.03)(1020.4345, 5000.5)(1021.4369, 2318.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1008.2728@0.8895","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1008.2728@0.8895","Ionization mode":"-","Mass":"1008.2728","Retention Time":"0.8895","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1007.2655, 3529.62)(1008.2614, 3271.17)(1009.26, 2436.37)(1067.2793, 787.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1011.2759@0.8895","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1011.2759@0.8895","Ionization mode":"-","Mass":"1011.2759","Retention Time":"0.8895","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1010.2621, 3806.47)(1011.2643, 2369.99)(1012.2638, 2594.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1016.2621@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1016.2621@0.891","Ionization mode":"-","Mass":"1016.2621","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1015.2548, 3201.48)(1016.2517, 3346.87)(1017.2504, 2372.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1021.2631@0.89049995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1021.2631@0.89049995","Ionization mode":"-","Mass":"1021.2631","Retention Time":"0.89049995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1020.2435, 3126.13)(1021.2459, 2103.24)(1022.2414, 3345.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1071.2369@0.889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1071.2369@0.889","Ionization mode":"-","Mass":"1071.2369","Retention Time":"0.889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1070.2297, 2346.83)(1071.2223, 1857.81)(1072.2169, 2619.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1074.2166@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1074.2166@0.89","Ionization mode":"-","Mass":"1074.2166","Retention Time":"0.89","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1073.2094, 2374.45)(1074.1996, 2538.06)(1075.21, 1548.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1077.2301@0.89100003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1077.2301@0.89100003","Ionization mode":"-","Mass":"1077.2301","Retention Time":"0.89100003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1076.2228, 2158.47)(1077.231, 1148.75)(1078.2205, 1861.85)(1079.2301, 482.85)(1080.2203, 1545.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1082.424@3.739","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1082.424@3.739","Ionization mode":"+","Mass":"1082.424","Retention Time":"3.739","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1083.432, 1748.47)(1084.4388, 1700.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1082.4257@3.866","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1082.4257@3.866","Ionization mode":"+","Mass":"1082.4257","Retention Time":"3.866","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1083.4327, 3440.18)(1084.4355, 1998.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1082.9113@13.722","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1082.9113@13.722","Ionization mode":"-","Mass":"1082.9113","Retention Time":"13.722","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1081.904, 8180.08)(1082.9067, 5520.68)(1083.9019, 2297.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1083.651@12.354","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1083.651@12.354","Ionization mode":"+","Mass":"1083.651","Retention Time":"12.354","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1084.6583, 3067.35)(1085.6625, 2216.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1095.21@0.8905","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1095.21@0.8905","Ionization mode":"-","Mass":"1095.21","Retention Time":"0.8905","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1094.2028, 1732.96)(1095.2072, 1924.54)(1096.2041, 2248.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1099.2173@0.89100003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1099.2173@0.89100003","Ionization mode":"-","Mass":"1099.2173","Retention Time":"0.89100003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1098.2101, 2475.27)(1099.2142, 1671.28)(1100.2089, 2576.89)(1101.2019, 1497.21)(1102.2025, 2851.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-amino-decanoic acid +4.4775","Annotations":"10-amino-decanoic acid [ C10 H21 N O2, overall=84.38, db=84.38, METLIN ID=35921 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-amino-decanoic acid +4.4775","Ionization mode":"+","Mass":"187.1579","Retention Time":"4.4775","Score":"84.38","KEGG ID":"","MS1 Composite Spectrum":"(188.1652, 10733.16)(189.1682, 1411.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.4280005","Annotations":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=44.52, db=44.52, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ]","CAS Number":"60410-89-1","ChEBI ID":"","Compound Name":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.4280005","Ionization mode":"+","Mass":"320.2005","Retention Time":"7.4280005","Score":"44.52","KEGG ID":"C09685","MS1 Composite Spectrum":"(343.1923, 1640.07)(321.2051, 1396.36)(338.2316, 3256.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.965","Annotations":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=82.83, db=82.83, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ]","CAS Number":"60410-89-1","ChEBI ID":"","Compound Name":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.965","Ionization mode":"+","Mass":"337.2258","Retention Time":"7.965","Score":"82.83","KEGG ID":"C09685","MS1 Composite Spectrum":"(338.2331, 19247.97)(339.2359, 4526.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-dodecynoic acid +9.254499","Annotations":"10-dodecynoic acid [ C12 H20 O2, overall=41.55, db=41.55, METLIN ID=35127 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-dodecynoic acid +9.254499","Ionization mode":"+","Mass":"196.1484","Retention Time":"9.254499","Score":"41.55","KEGG ID":"","MS1 Composite Spectrum":"(219.1382, 1667.69)(214.1813, 2615.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid","Annotations":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=81.85, db=81.85, Lipid ID=LMFA01030787, METLIN ID=45792 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid","Ionization mode":"+","Mass":"229.1684","Retention Time":"4.178","Score":"81.85","KEGG ID":"","MS1 Composite Spectrum":"(230.1757, 18998.58)(231.1779, 3153.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030787"},{"Metabolite":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +5.2815","Annotations":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=78.62, db=78.62, Lipid ID=LMFA01030787, METLIN ID=45792 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +5.2815","Ionization mode":"+","Mass":"212.1418","Retention Time":"5.2815","Score":"78.62","KEGG ID":"","MS1 Composite Spectrum":"(213.1491, 12238.96)(214.1521, 2278.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030787"},{"Metabolite":"10-keto stearic acid +10.017","Annotations":"10-keto stearic acid [ C18 H34 O3, overall=47.26, db=47.26, Lipid ID=LMFA01060066, METLIN ID=35760 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-keto stearic acid +10.017","Ionization mode":"+","Mass":"298.2504","Retention Time":"10.017","Score":"47.26","KEGG ID":"","MS1 Composite Spectrum":"(299.2573, 1708.27)(316.2843, 4050.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060066"},{"Metabolite":"10-oxo-nonadecanoic acid +13.325001","Annotations":"10-oxo-nonadecanoic acid [ C19 H36 O3, overall=46.33, db=46.33, Lipid ID=LMFA01060128, METLIN ID=74766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-oxo-nonadecanoic acid +13.325001","Ionization mode":"+","Mass":"312.2652","Retention Time":"13.325001","Score":"46.33","KEGG ID":"","MS1 Composite Spectrum":"(335.2538, 2175.47)(313.2731, 2240.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060128"},{"Metabolite":"10S,11R-epoxy-punaglandin 4","Annotations":"10S,11R-epoxy-punaglandin 4 [ C25 H35 Cl O9, overall=58.65, db=58.65, Lipid ID=LMFA03120040, METLIN ID=36423 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10S,11R-epoxy-punaglandin 4","Ionization mode":"-","Mass":"560.2026","Retention Time":"9.704","Score":"58.65","KEGG ID":"","MS1 Composite Spectrum":"(559.1945, 2006.42)(560.1979, 1021.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 Cl O9","Frequency":"2","HMP ID":"","LMP ID":"LMFA03120040"},{"Metabolite":"11,12-dihydroxy stearic acid +10.907499","Annotations":"11,12-dihydroxy stearic acid [ C18 H36 O4, overall=78.02, db=78.02, Lipid ID=LMFA01050093, METLIN ID=35470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11,12-dihydroxy stearic acid +10.907499","Ionization mode":"+","Mass":"316.2612","Retention Time":"10.907499","Score":"78.02","KEGG ID":"","MS1 Composite Spectrum":"(339.2505, 12787.93)(340.2525, 3142.05)(317.269, 1694.9)(334.2941, 2152.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050093"},{"Metabolite":"11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol","Annotations":"11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol [ C28 H45 Cl O3, overall=54.77, db=54.77, Lipid ID=LMST03020327, METLIN ID=42261 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol","Ionization mode":"+","Mass":"486.2863","Retention Time":"6.375","Score":"54.77","KEGG ID":"","MS1 Composite Spectrum":"(487.2962, 3060.03)(488.3002, 1387.23)(504.3188, 2644.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H45 Cl O3","Frequency":"2","HMP ID":"","LMP ID":"LMST03020327"},{"Metabolite":"1103.2015@0.8895","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1103.2015@0.8895","Ionization mode":"-","Mass":"1103.2015","Retention Time":"0.8895","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1102.1975, 2643.51)(1103.1941, 1983.75)(1104.1984, 2257.58)(1105.1927, 1375.18)(1148.1945, 1821.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1107.2075@0.8885","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1107.2075@0.8885","Ionization mode":"-","Mass":"1107.2075","Retention 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828.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one","Annotations":"13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one [ C21 H24 O3, overall=47.45, db=47.45, CAS ID=51102-20-6, METLIN ID=3091 ]","CAS Number":"51102-20-6","ChEBI ID":"","Compound Name":"13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one","Ionization mode":"+","Mass":"324.1724","Retention Time":"1.398","Score":"47.45","KEGG ID":"","MS1 Composite Spectrum":"(307.1696, 2196.94)(325.1775, 1951.16)(342.2066, 2585.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One +4.375","Annotations":"13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One [ C16 H20 O, overall=78.51, db=78.51, CAS ID=, METLIN ID=43709 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One +4.375","Ionization mode":"+","Mass":"250.1324","Retention Time":"4.375","Score":"78.51","KEGG ID":"","MS1 Composite Spectrum":"(251.1396, 26281.31)(252.1436, 5703.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"13Z-octadecenoic acid","Annotations":"13Z-octadecenoic acid [ C18 H34 O2, overall=85.31, db=85.31, Lipid ID=LMFA01030290, METLIN ID=34954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13Z-octadecenoic acid","Ionization mode":"+","Mass":"282.2564","Retention Time":"12.188999","Score":"85.31","KEGG ID":"","MS1 Composite Spectrum":"(265.2536, 4366.89)(283.2637, 32234.61)(284.267, 6195.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030290"},{"Metabolite":"13Z-octadecenoic acid -13.473","Annotations":"13Z-octadecenoic acid [ C18 H34 O2, overall=73.65, db=73.65, Lipid ID=LMFA01030290, METLIN ID=34954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13Z-octadecenoic acid -13.473","Ionization mode":"-","Mass":"282.2548","Retention Time":"13.473","Score":"73.65","KEGG ID":"","MS1 Composite Spectrum":"(281.248, 2193.59)(282.2518, 614.57)(327.2513, 767.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030290"},{"Metabolite":"1400W","Annotations":"1400W [ C10 H15 N3, overall=47.63, db=47.63, CAS ID=214358-33-5, METLIN ID=62976 ]","CAS Number":"214358-33-5","ChEBI ID":"","Compound Name":"1400W","Ionization mode":"-","Mass":"237.1479","Retention Time":"9.5655","Score":"47.63","KEGG ID":"","MS1 Composite Spectrum":"(236.1406, 2337.62)(237.1462, 1068.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"141.9319@0.872","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"141.9319@0.872","Ionization mode":"+","Mass":"141.9319","Retention Time":"0.872","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(164.921, 6189.94)(142.9395, 3979.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"146.949@0.829","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"146.949@0.829","Ionization mode":"-","Mass":"146.949","Retention Time":"0.829","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(145.9417, 12633.68)(146.9391, 4994.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1486.8344@6.425","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1486.8344@6.425","Ionization mode":"-","Mass":"1486.8344","Retention Time":"6.425","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1485.8243, 1250.19)(1486.8282, 1125.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester +7.2580004","Annotations":"15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=63.30, db=63.30, CAS ID=130273-87-9, METLIN ID=45718 ]","CAS Number":"130273-87-9","ChEBI ID":"","Compound Name":"15(R)-17-phenyl trinor PGF2? isopropyl ester +7.2580004","Ionization mode":"+","Mass":"430.2693","Retention Time":"7.2580004","Score":"63.3","KEGG ID":"","MS1 Composite Spectrum":"(453.2599, 1179.87)(431.2765, 9985.96)(432.2796, 3176.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester +9.071501","Annotations":"15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=88.50, db=88.50, CAS ID=130273-87-9, METLIN ID=45718 ]","CAS Number":"130273-87-9","ChEBI ID":"","Compound Name":"15(R)-17-phenyl trinor PGF2? isopropyl ester +9.071501","Ionization mode":"+","Mass":"430.2696","Retention Time":"9.071501","Score":"88.5","KEGG ID":"","MS1 Composite Spectrum":"(453.2603, 1190.52)(431.2769, 34090.11)(432.2803, 9888.4)(433.2839, 2005.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester -13.1105","Annotations":"15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=73.41, db=73.41, CAS ID=130273-87-9, METLIN ID=45718 ]","CAS Number":"130273-87-9","ChEBI ID":"","Compound Name":"15(R)-17-phenyl trinor PGF2? isopropyl ester -13.1105","Ionization mode":"-","Mass":"430.2733","Retention Time":"13.1105","Score":"73.41","KEGG ID":"","MS1 Composite Spectrum":"(429.2661, 3007.83)(430.2677, 965.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"15-deoxy-?-12,14-PGJ2-d4","Annotations":"15-deoxy-?-12,14-PGJ2-d4 [ C20 H24 D4 O3, overall=57.99, db=57.99, Lipid ID=LMFA03010177, METLIN ID=36224 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-deoxy-?-12,14-PGJ2-d4","Ionization mode":"+","Mass":"337.2581","Retention Time":"10.016","Score":"57.99","KEGG ID":"","MS1 Composite Spectrum":"(338.2654, 5588.64)(339.2556, 1893.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 D4 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010177"},{"Metabolite":"15-HETE-G +12.089001","Annotations":"15-HETE-G [ C23 H38 O5, overall=70.61, db=70.61, Lipid ID=LMGL01010030, METLIN ID=75561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-HETE-G +12.089001","Ionization mode":"+","Mass":"394.2697","Retention Time":"12.089001","Score":"70.61","KEGG ID":"","MS1 Composite Spectrum":"(395.277, 31517.22)(396.281, 6664.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O5","Frequency":"2","HMP ID":"","LMP ID":"LMGL01010030"},{"Metabolite":"15-Lipoxygenase Inhibitor 1","Annotations":"15-Lipoxygenase Inhibitor 1 [ C16 H19 N5 S, overall=90.15, db=90.15, CAS ID=928853-86-5, METLIN ID=45267 ]","CAS Number":"928853-86-5","ChEBI ID":"","Compound Name":"15-Lipoxygenase Inhibitor 1","Ionization mode":"+","Mass":"313.1353","Retention Time":"4.813","Score":"90.15","KEGG ID":"","MS1 Composite Spectrum":"(314.1425, 19493.65)(315.146, 4286.15)(316.148, 1351.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"15-oxo-hexadecanoic acid -11.871","Annotations":"15-oxo-hexadecanoic acid [ C16 H30 O3, overall=62.10, db=62.10, Lipid ID=LMFA01060105, METLIN ID=74743 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-oxo-hexadecanoic acid -11.871","Ionization mode":"-","Mass":"270.219","Retention Time":"11.871","Score":"62.1","KEGG ID":"","MS1 Composite Spectrum":"(269.2118, 2334.92)(270.2149, 794.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060105"},{"Metabolite":"15-oxo-hexadecanoic acid -12.2005005","Annotations":"15-oxo-hexadecanoic acid [ C16 H30 O3, overall=59.95, db=59.95, Lipid ID=LMFA01060105, METLIN ID=74743 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-oxo-hexadecanoic acid -12.2005005","Ionization mode":"-","Mass":"270.219","Retention Time":"12.2005005","Score":"59.95","KEGG ID":"","MS1 Composite Spectrum":"(269.2115, 2251.51)(270.2144, 769.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060105"},{"Metabolite":"16alpha,17alpha-Dihydroxyprogesterone acetophenide","Annotations":"16alpha,17alpha-Dihydroxyprogesterone acetophenide [ C29 H36 O4, overall=47.27, db=47.27, CAS ID=1179-87-9, KEGG ID=C14674, METLIN ID=70251 ]","CAS Number":"1179-87-9","ChEBI ID":"","Compound Name":"16alpha,17alpha-Dihydroxyprogesterone acetophenide","Ionization mode":"+","Mass":"448.2608","Retention Time":"6.7645","Score":"47.27","KEGG ID":"C14674","MS1 Composite Spectrum":"(466.2948, 12095.42)(914.5542, 3264.11)(915.5556, 1540.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"16-Hydroxy-4-carboxyretinoic acid","Annotations":"16-Hydroxy-4-carboxyretinoic acid [ C20 H24 O5, overall=45.97, db=45.97, CAS ID=99665-36-8, METLIN ID=2286 ]","CAS Number":"99665-36-8","ChEBI ID":"","Compound Name":"16-Hydroxy-4-carboxyretinoic acid","Ionization mode":"+","Mass":"344.1598","Retention Time":"0.945","Score":"45.97","KEGG ID":"","MS1 Composite Spectrum":"(345.1674, 7040.56)(346.1668, 2520.38)(347.1761, 3524.81)(362.1926, 3501.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione +11.6625","Annotations":"17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione [ C21 H27 F O4, overall=69.56, db=69.56, CAS ID=336-77-6, KEGG ID=C15309, METLIN ID=70782 ]","CAS Number":"336-77-6","ChEBI ID":"","Compound Name":"17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione +11.6625","Ionization mode":"+","Mass":"384.1726","Retention Time":"11.6625","Score":"69.56","KEGG ID":"C15309","MS1 Composite Spectrum":"(385.1798, 5250.89)(386.185, 1457.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 F O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Pyrazol-3-ylandrost-5-en-3beta-ol","Annotations":"17beta-Pyrazol-3-ylandrost-5-en-3beta-ol [ C22 H32 N2 O, overall=76.58, db=76.58, KEGG ID=C15197, METLIN ID=70685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Pyrazol-3-ylandrost-5-en-3beta-ol","Ionization mode":"+","Mass":"362.2321","Retention Time":"7.2644997","Score":"76.58","KEGG ID":"C15197","MS1 Composite Spectrum":"(363.2394, 5486.31)(364.2432, 1599.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=57.43, db=57.43, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide","Ionization mode":"-","Mass":"514.2764","Retention Time":"10.587999","Score":"57.43","KEGG ID":"C03033","MS1 Composite Spectrum":"(513.2687, 2430.35)(514.2728, 605.13)(515.2718, 919.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"2","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +10.13","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=56.76, db=56.76, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +10.13","Ionization mode":"+","Mass":"314.2483","Retention Time":"10.13","Score":"56.76","KEGG ID":"","MS1 Composite Spectrum":"(297.2431, 2495.22)(315.2564, 5133.36)(316.2583, 1174.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +10.4345","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=83.48, db=83.48, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +10.4345","Ionization mode":"+","Mass":"331.2721","Retention Time":"10.4345","Score":"83.48","KEGG ID":"","MS1 Composite Spectrum":"(332.2794, 19793.39)(333.2828, 4544.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +10.621","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=84.81, db=84.81, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +10.621","Ionization mode":"+","Mass":"314.2458","Retention Time":"10.621","Score":"84.81","KEGG ID":"","MS1 Composite Spectrum":"(337.2351, 27005.56)(338.2392, 5352.33)(332.2797, 17705.34)(333.283, 4684.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +13.7345","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=57.48, db=57.48, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +13.7345","Ionization mode":"+","Mass":"331.2727","Retention Time":"13.7345","Score":"57.48","KEGG ID":"","MS1 Composite Spectrum":"(332.28, 3962.82)(333.285, 1461.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"196.8181@0.949","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"196.8181@0.949","Ionization mode":"-","Mass":"196.8181","Retention Time":"0.949","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(195.8104, 30842.82)(196.8108, 1066.96)(197.8073, 37413.28)(198.8082, 878.4)(199.8044, 18574.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"19-hydroxy-Resolvin E1 -7.1795","Annotations":"19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=72.71, db=72.71, Lipid ID=LMFA03070045, METLIN ID=75045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-Resolvin E1 -7.1795","Ionization mode":"-","Mass":"366.2027","Retention Time":"7.1795","Score":"72.71","KEGG ID":"","MS1 Composite Spectrum":"(365.1954, 11379.24)(366.1992, 3080.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA03070045"},{"Metabolite":"1a,1b-dihomo-PGJ2","Annotations":"1a,1b-dihomo-PGJ2 [ C22 H34 O4, overall=21.85, db=21.85, Lipid ID=LMFA03010158, METLIN ID=36207 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1a,1b-dihomo-PGJ2","Ionization mode":"+","Mass":"362.2441","Retention Time":"13.552","Score":"21.85","KEGG ID":"","MS1 Composite Spectrum":"(385.232, 2975.82)(363.2524, 3285.39)(364.2681, 1839.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010158"},{"Metabolite":"1-Aminocyclohexanecarboxylic acid","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=86.55, db=86.55, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid","Ionization mode":"+","Mass":"143.0949","Retention Time":"3.8375","Score":"86.55","KEGG ID":"","MS1 Composite Spectrum":"(144.1021, 33288.95)(145.1051, 3288.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"2","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Aminocyclopropane-1-carboxylic acid","Annotations":"1-Aminocyclopropane-1-carboxylic acid [ C4 H7 N O2, overall=86.06, db=86.06, CAS ID=22059-21-8, KEGG ID=C01234, METLIN ID=6029, HMP ID=HMDB01135 ]","CAS Number":"22059-21-8","ChEBI ID":"","Compound Name":"1-Aminocyclopropane-1-carboxylic acid","Ionization mode":"+","Mass":"101.0475","Retention Time":"0.95","Score":"86.06","KEGG ID":"C01234","MS1 Composite Spectrum":"(84.0442, 9263.08)(102.0545, 31014.91)(103.0581, 1193.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O2","Frequency":"2","HMP ID":"HMDB01135","LMP ID":""},{"Metabolite":"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol","Annotations":"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol [ C7 H16 N4 O4, overall=48.02, db=48.02, CAS ID=, KEGG ID=C01298, METLIN ID=64557 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol","Ionization mode":"+","Mass":"237.1449","Retention Time":"3.8105001","Score":"48.02","KEGG ID":"C01298","MS1 Composite Spectrum":"(220.1413, 1130.2)(238.1522, 5937.22)(239.1474, 2186.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Epideacetylbowdensine","Annotations":"1-Epideacetylbowdensine [ C19 H23 N O6, overall=75.82, db=75.82, KEGG ID=C12169, METLIN ID=69339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Epideacetylbowdensine","Ionization mode":"+","Mass":"378.1794","Retention Time":"3.885","Score":"75.82","KEGG ID":"C12169","MS1 Composite Spectrum":"(379.1867, 6436.39)(380.1886, 1772.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate","Annotations":"1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate [ C7 H16 N3 O8 P, overall=64.54, db=64.54, CAS ID=, KEGG ID=C01294, METLIN ID=64554 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate","Ionization mode":"+","Mass":"318.0932","Retention Time":"1.3405","Score":"64.54","KEGG ID":"C01294","MS1 Composite Spectrum":"(301.0901, 3358.02)(319.1007, 5214.97)(320.1024, 1060.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N3 O8 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1H-Indole-3-carboxylic acid, octahydro-3-hydroxy-2,6-methano-2H-quinolizin-8-yl ester, N-oxide","Annotations":"1H-Indole-3-carboxylic acid, octahydro-3-hydroxy-2,6-methano-2H-quinolizin-8-yl ester, N-oxide [ C19 H22 N2 O3, overall=77.48, db=77.48, CAS ID=168560-03-0, METLIN ID=2355 ]","CAS Number":"168560-03-0","ChEBI ID":"","Compound Name":"1H-Indole-3-carboxylic acid, octahydro-3-hydroxy-2,6-methano-2H-quinolizin-8-yl ester, N-oxide","Ionization mode":"+","Mass":"348.1445","Retention Time":"0.9425","Score":"77.48","KEGG ID":"","MS1 Composite Spectrum":"(349.1518, 17759.04)(350.158, 3272.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone","Annotations":"1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone [ C16 H17 N O2, overall=50.01, db=50.01, KEGG ID=C14901, METLIN ID=70403 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone","Ionization mode":"+","Mass":"255.1223","Retention Time":"1.392","Score":"50.01","KEGG ID":"C14901","MS1 Composite Spectrum":"(256.131, 11794.15)(257.1405, 5198.4)(273.1554, 10929.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylhypoxanthine","Annotations":"1-Methylhypoxanthine [ C6 H6 N4 O, overall=61.41, db=61.41, CAS ID=1125-39-9, METLIN ID=3779 ]","CAS Number":"1125-39-9","ChEBI ID":"","Compound Name":"1-Methylhypoxanthine","Ionization mode":"+","Mass":"150.0543","Retention Time":"3.3365","Score":"61.41","KEGG ID":"","MS1 Composite Spectrum":"(151.0616, 21187.4)(152.0678, 3370.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide","Annotations":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide [ C25 H34 N4 O8, overall=54.38, db=54.38, CAS ID=, METLIN ID=3146 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide","Ionization mode":"-","Mass":"518.2378","Retention Time":"10.5975","Score":"54.38","KEGG ID":"","MS1 Composite Spectrum":"(517.2305, 1807.67)(518.2324, 727.48)(519.2284, 818.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N4 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyluric acid -2.9015","Annotations":"1-Methyluric acid [ C6 H6 N4 O3, overall=47.52, db=47.52, CAS ID=708-79-2, KEGG ID=C16359, METLIN ID=2821, HMP ID=HMDB03099 ]","CAS Number":"708-79-2","ChEBI ID":"","Compound Name":"1-Methyluric acid -2.9015","Ionization mode":"-","Mass":"182.0439","Retention Time":"2.9015","Score":"47.52","KEGG ID":"C16359","MS1 Composite Spectrum":"(181.0366, 3874.87)(182.0454, 873.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O3","Frequency":"2","HMP ID":"HMDB03099","LMP ID":""},{"Metabolite":"1-Naphthylmethanol glucuronide","Annotations":"1-Naphthylmethanol glucuronide [ C17 H18 O7, overall=73.21, db=73.21, CAS ID=99473-19-5, METLIN ID=2761 ]","CAS Number":"99473-19-5","ChEBI ID":"","Compound Name":"1-Naphthylmethanol glucuronide","Ionization mode":"-","Mass":"380.1094","Retention Time":"4.0175","Score":"73.21","KEGG ID":"","MS1 Composite Spectrum":"(379.1021, 4969.39)(380.1063, 1236.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.375","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=44.90, db=44.90, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.375","Ionization mode":"+","Mass":"207.054","Retention Time":"4.375","Score":"44.9","KEGG ID":"C14801","MS1 Composite Spectrum":"(230.0434, 3276.25)(208.0612, 12841.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.0945001","Annotations":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol [ C14 H25 N O11, overall=92.05, db=92.05, KEGG ID=C19784, METLIN ID=73358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.0945001","Ionization mode":"+","Mass":"383.1424","Retention Time":"1.0945001","Score":"92.05","KEGG ID":"C19784","MS1 Composite Spectrum":"(406.1315, 26336.04)(407.1355, 3739.25)(408.1426, 1516.26)(384.1506, 3799.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-O-Feruloyl-?-D-glucose -3.416","Annotations":"1-O-Feruloyl-?-D-glucose [ C16 H20 O9, overall=68.62, db=68.62, CAS ID=, KEGG ID=C17759, METLIN ID=64481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-O-Feruloyl-?-D-glucose -3.416","Ionization mode":"-","Mass":"416.1313","Retention Time":"3.416","Score":"68.62","KEGG ID":"C17759","MS1 Composite Spectrum":"(415.124, 3703.85)(416.1276, 1107.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Phenylbiguanide +1.348","Annotations":"1-Phenylbiguanide [ C8 H11 N5, overall=51.81, db=51.81, CAS ID=102-02-3, METLIN ID=44226 ]","CAS Number":"102-02-3","ChEBI ID":"","Compound Name":"1-Phenylbiguanide +1.348","Ionization mode":"+","Mass":"160.0741","Retention Time":"1.348","Score":"51.81","KEGG ID":"","MS1 Composite Spectrum":"(161.0823, 6095.56)(178.1071, 7335.36)(179.1176, 2048.1)(338.1802, 1845.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2 -(Butylamido)-4-hydroxybutanoic acid +3.6035","Annotations":"2 -(Butylamido)-4-hydroxybutanoic acid [ C8 H15 N O4, overall=83.19, db=83.19, KEGG ID=C11843, METLIN ID=69240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2 -(Butylamido)-4-hydroxybutanoic acid +3.6035","Ionization mode":"+","Mass":"189.1017","Retention Time":"3.6035","Score":"83.19","KEGG ID":"C11843","MS1 Composite Spectrum":"(212.0928, 7133.75)(190.1082, 18410.57)(191.1112, 2035.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(Acetamidomethylene)succinate -1.3665","Annotations":"2-(Acetamidomethylene)succinate [ C7 H9 N O5, overall=82.73, db=82.73, CAS ID=, KEGG ID=C01215, METLIN ID=63871 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(Acetamidomethylene)succinate -1.3665","Ionization mode":"-","Mass":"187.0482","Retention Time":"1.3665","Score":"82.73","KEGG ID":"C01215","MS1 Composite Spectrum":"(186.0409, 8649.46)(187.0448, 977.43)(246.0632, 2593.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol","Annotations":"2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol [ C14 H23 N O10, overall=77.36, db=77.36, CAS ID=868264-13-5, METLIN ID=58114, HMP ID=HMDB02282 ]","CAS Number":"868264-13-5","ChEBI ID":"","Compound Name":"2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol","Ionization mode":"-","Mass":"365.1312","Retention Time":"1.384","Score":"77.36","KEGG ID":"","MS1 Composite Spectrum":"(364.124, 9069.31)(365.1275, 1852.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N O10","Frequency":"2","HMP ID":"HMDB02282","LMP ID":""},{"Metabolite":"2-(ethylamino)-4'-hydroxy-Propiophenone","Annotations":"2-(ethylamino)-4'-hydroxy-Propiophenone [ C11 H15 N O2, overall=65.26, db=65.26, CAS ID=18300-92-0, METLIN ID=2019 ]","CAS Number":"18300-92-0","ChEBI ID":"","Compound Name":"2-(ethylamino)-4'-hydroxy-Propiophenone","Ionization mode":"+","Mass":"210.1372","Retention Time":"4.118","Score":"65.26","KEGG ID":"","MS1 Composite Spectrum":"(211.1445, 10371.81)(212.1463, 2518.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(ethylamino)-4'-hydroxy-Propiophenone +1.2065","Annotations":"2-(ethylamino)-4'-hydroxy-Propiophenone [ C11 H15 N O2, overall=77.81, db=77.81, CAS ID=18300-92-0, METLIN ID=2019 ]","CAS Number":"18300-92-0","ChEBI ID":"","Compound Name":"2-(ethylamino)-4'-hydroxy-Propiophenone +1.2065","Ionization mode":"+","Mass":"215.0915","Retention Time":"1.2065","Score":"77.81","KEGG ID":"","MS1 Composite Spectrum":"(216.0987, 42826.35)(217.1039, 3911.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate","Annotations":"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate [ C8 H11 N O6, overall=38.97, db=38.97, CAS ID=, KEGG ID=C04690, METLIN ID=63868 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate","Ionization mode":"-","Mass":"217.0598","Retention Time":"1.385","Score":"38.97","KEGG ID":"C04690","MS1 Composite Spectrum":"(216.0528, 4495.79)(276.0731, 3664.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=71.10, db=71.10, CAS ID=4432-31-9, METLIN ID=44696 ]","CAS Number":"4432-31-9","ChEBI ID":"","Compound Name":"2-(N-morpholino)ethanesulfonic acid","Ionization mode":"-","Mass":"241.0621","Retention Time":"1.2509999","Score":"71.1","KEGG ID":"","MS1 Composite Spectrum":"(240.0548, 8593.89)(241.0579, 1237.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate","Annotations":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=74.85, db=74.85, KEGG ID=C15061, METLIN ID=70555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate","Ionization mode":"+","Mass":"444.2285","Retention Time":"8.440001","Score":"74.85","KEGG ID":"C15061","MS1 Composite Spectrum":"(445.2358, 5219.37)(446.2386, 1818.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.4035","Annotations":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate [ C23 H24 O5, overall=81.46, db=81.46, KEGG ID=C15050, METLIN ID=70544 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.4035","Ionization mode":"-","Mass":"380.1619","Retention Time":"10.4035","Score":"81.46","KEGG ID":"C15050","MS1 Composite Spectrum":"(379.1547, 3054.18)(380.1588, 821.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.264","Annotations":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=91.87, db=91.87, CAS ID=, METLIN ID=44018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.264","Ionization mode":"-","Mass":"552.3102","Retention Time":"7.264","Score":"91.87","KEGG ID":"","MS1 Composite Spectrum":"(551.3029, 10601.14)(552.3065, 3821.42)(553.3065, 1188.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dihydroisogedunin -10.000999","Annotations":"2,3-Dihydroisogedunin [ C28 H36 O7, overall=73.34, db=73.34, CAS ID=, METLIN ID=44041 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Dihydroisogedunin -10.000999","Ionization mode":"-","Mass":"484.2473","Retention Time":"10.000999","Score":"73.34","KEGG ID":"","MS1 Composite Spectrum":"(483.24, 4092.22)(484.2425, 1425.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dihydroxy-3-methylbutyric acid +3.0215","Annotations":"2,3-dihydroxy-3-methylbutyric acid [ C5 H10 O4, overall=47.54, db=47.54, CAS ID=19451-56-0, KEGG ID=C04272, METLIN ID=3257 ]","CAS Number":"19451-56-0","ChEBI ID":"","Compound Name":"2,3-dihydroxy-3-methylbutyric acid +3.0215","Ionization mode":"+","Mass":"134.0583","Retention Time":"3.0215","Score":"47.54","KEGG ID":"C04272","MS1 Composite Spectrum":"(117.0574, 1343.04)(157.0474, 2960.47)(135.0653, 4591.68)(152.0927, 3682.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dihydroxynaphthalene","Annotations":"2,3-Dihydroxynaphthalene [ C10 H8 O2, overall=83.60, db=83.60, CAS ID=92-44-4, KEGG ID=C16213, METLIN ID=71154 ]","CAS Number":"92-44-4","ChEBI ID":"","Compound Name":"2,3-Dihydroxynaphthalene","Ionization mode":"+","Mass":"177.0795","Retention Time":"1.3255","Score":"83.6","KEGG ID":"C16213","MS1 Composite Spectrum":"(178.0868, 31175.37)(179.0901, 4386.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 -8.0655","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=80.03, db=80.03, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 -8.0655","Ionization mode":"-","Mass":"344.2189","Retention Time":"8.0655","Score":"80.03","KEGG ID":"","MS1 Composite Spectrum":"(343.2116, 10175.54)(344.2145, 2190.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor, 6-keto-PGF1? +13.738501","Annotations":"2,3-dinor, 6-keto-PGF1? [ C18 H30 O6, overall=59.56, db=59.56, Lipid ID=LMFA03010089, METLIN ID=36156 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor, 6-keto-PGF1? +13.738501","Ionization mode":"+","Mass":"359.2304","Retention Time":"13.738501","Score":"59.56","KEGG ID":"","MS1 Composite Spectrum":"(342.2257, 1706.99)(360.238, 3156.16)(361.2407, 1403.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010089"},{"Metabolite":"2,4,2',4'-Tetrahydroxychalcone","Annotations":"2,4,2',4'-Tetrahydroxychalcone [ C15 H12 O5, overall=15.57, db=15.57, Lipid ID=LMPK12120128, METLIN ID=51932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,2',4'-Tetrahydroxychalcone","Ionization mode":"-","Mass":"272.0653","Retention Time":"1.2235","Score":"15.57","KEGG ID":"","MS1 Composite Spectrum":"(271.0579, 1530.3)(331.0786, 3151.47)(317.0672, 959.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120128"},{"Metabolite":"2,4,5-Trihydroxytoluene","Annotations":"2,4,5-Trihydroxytoluene [ C7 H8 O3, overall=36.57, db=36.57, CAS ID=1124-09-0, KEGG ID=C18317, METLIN ID=72152 ]","CAS Number":"1124-09-0","ChEBI ID":"","Compound Name":"2,4,5-Trihydroxytoluene","Ionization mode":"+","Mass":"140.0487","Retention Time":"3.668","Score":"36.57","KEGG ID":"C18317","MS1 Composite Spectrum":"(141.057, 1371.42)(158.0826, 3768.13)(298.1311, 1846.82)(281.1087, 2166.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,6,8,10-dodecapentaenal","Annotations":"2,4,6,8,10-dodecapentaenal [ C12 H14 O, overall=55.13, db=55.13, METLIN ID=36593 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,6,8,10-dodecapentaenal","Ionization mode":"+","Mass":"214.0968","Retention Time":"3.3595","Score":"55.13","KEGG ID":"","MS1 Composite Spectrum":"(197.0922, 5214.3)(198.0981, 1316.12)(451.1837, 2405.76)(215.1044, 1909.81)(429.2002, 2932.74)(430.196, 1184.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,6,8,10-dodecapentaenal +3.288","Annotations":"2,4,6,8,10-dodecapentaenal [ C12 H14 O, overall=77.48, db=77.48, METLIN ID=36593 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,6,8,10-dodecapentaenal +3.288","Ionization mode":"+","Mass":"196.0853","Retention Time":"3.288","Score":"77.48","KEGG ID":"","MS1 Composite Spectrum":"(197.0926, 19019.22)(198.0977, 2996.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,6-Trimethylacetophenone imine","Annotations":"2,4,6-Trimethylacetophenone imine [ C11 H15 N, overall=84.46, db=84.46, CAS ID=20173-89-1, METLIN ID=517 ]","CAS Number":"20173-89-1","ChEBI ID":"","Compound Name":"2,4,6-Trimethylacetophenone imine","Ionization mode":"+","Mass":"183.1017","Retention Time":"3.0960002","Score":"84.46","KEGG ID":"","MS1 Composite Spectrum":"(184.109, 25550.11)(185.1123, 2701.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,6-Trimethylacetophenone imine +1.3295","Annotations":"2,4,6-Trimethylacetophenone imine [ C11 H15 N, overall=75.03, db=75.03, CAS ID=20173-89-1, METLIN ID=517 ]","CAS Number":"20173-89-1","ChEBI ID":"","Compound Name":"2,4,6-Trimethylacetophenone imine +1.3295","Ionization mode":"+","Mass":"161.1226","Retention Time":"1.3295","Score":"75.03","KEGG ID":"","MS1 Composite Spectrum":"(184.1094, 1339.49)(162.1289, 13777.94)(163.1327, 1173.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +1.6275","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=34.89, db=34.89, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +1.6275","Ionization mode":"+","Mass":"203.0688","Retention Time":"1.6275","Score":"34.89","KEGG ID":"","MS1 Composite Spectrum":"(221.1015, 5323.1)(424.1742, 3814.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +4.067","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=43.70, db=43.70, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +4.067","Ionization mode":"+","Mass":"220.0962","Retention Time":"4.067","Score":"43.7","KEGG ID":"","MS1 Composite Spectrum":"(243.0843, 2588.42)(238.128, 1790.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline -1.3870001","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=72.13, db=72.13, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline -1.3870001","Ionization mode":"-","Mass":"220.0941","Retention Time":"1.3870001","Score":"72.13","KEGG ID":"","MS1 Composite Spectrum":"(219.0875, 2448.79)(279.1079, 12266.52)(280.1115, 1878.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,5,6-Trihydroxy-5,6-dihydroquinoline","Annotations":"2,5,6-Trihydroxy-5,6-dihydroquinoline [ C9 H9 N O3, overall=39.12, db=39.12, KEGG ID=C06339, METLIN ID=66377 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,5,6-Trihydroxy-5,6-dihydroquinoline","Ionization mode":"+","Mass":"179.0594","Retention Time":"1.629","Score":"39.12","KEGG ID":"C06339","MS1 Composite Spectrum":"(180.0663, 2525.47)(197.0934, 3928.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,5-Xylidine","Annotations":"2,5-Xylidine [ C8 H11 N, overall=85.99, db=85.99, CAS ID=95-78-3, KEGG ID=C18993, METLIN ID=72749 ]","CAS Number":"95-78-3","ChEBI ID":"","Compound Name":"2,5-Xylidine","Ionization mode":"+","Mass":"138.1157","Retention Time":"4.5415","Score":"85.99","KEGG ID":"C18993","MS1 Composite Spectrum":"(139.1229, 8719.41)(140.1255, 1028.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Diamino-7-hydroxy-azelaic acid","Annotations":"2,6-Diamino-7-hydroxy-azelaic acid [ C9 H18 N2 O5, overall=46.32, db=46.32, KEGG ID=C12025, METLIN ID=69262 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,6-Diamino-7-hydroxy-azelaic acid","Ionization mode":"+","Mass":"234.1233","Retention Time":"1.1265","Score":"46.32","KEGG ID":"C12025","MS1 Composite Spectrum":"(257.1137, 4528.0)(235.1294, 5657.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Dibromophenol","Annotations":"2,6-Dibromophenol [ C6 H4 Br2 O, overall=40.50, db=40.50, CAS ID=608-33-3, KEGG ID=C16247, METLIN ID=71160 ]","CAS Number":"608-33-3","ChEBI ID":"","Compound Name":"2,6-Dibromophenol","Ionization mode":"+","Mass":"227.8811","Retention Time":"0.8895","Score":"40.5","KEGG ID":"C16247","MS1 Composite Spectrum":"(250.8688, 10096.69)(478.7554, 6956.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Br2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid","Annotations":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=80.58, db=80.58, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid","Ionization mode":"+","Mass":"404.2564","Retention Time":"7.9455","Score":"80.58","KEGG ID":"","MS1 Composite Spectrum":"(405.2637, 7141.02)(406.2666, 2064.78)(422.2898, 1503.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-[(2-methylphenyl)phenylmethoxy]-Ethanol","Annotations":"2-[(2-methylphenyl)phenylmethoxy]-Ethanol [ C16 H18 O2, overall=85.58, db=85.58, CAS ID=216581-61-2, METLIN ID=1667 ]","CAS Number":"216581-61-2","ChEBI ID":"","Compound Name":"2-[(2-methylphenyl)phenylmethoxy]-Ethanol","Ionization mode":"-","Mass":"242.1303","Retention Time":"6.135","Score":"85.58","KEGG ID":"","MS1 Composite Spectrum":"(241.123, 5294.3)(242.1271, 946.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +0.9375","Annotations":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol [ C21 H25 F3 O2, overall=57.94, db=57.94, KEGG ID=C15340, METLIN ID=70813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +0.9375","Ionization mode":"+","Mass":"388.1587","Retention Time":"0.9375","Score":"57.94","KEGG ID":"C15340","MS1 Composite Spectrum":"(389.1669, 12366.98)(390.1754, 2517.6)(391.1746, 1741.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 F3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +4.4110003","Annotations":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol [ C21 H25 F3 O2, overall=54.42, db=54.42, KEGG ID=C15340, METLIN ID=70813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +4.4110003","Ionization mode":"+","Mass":"366.1792","Retention Time":"4.4110003","Score":"54.42","KEGG ID":"C15340","MS1 Composite Spectrum":"(349.1757, 6128.83)(350.1792, 2645.94)(367.1864, 1701.6)(384.2121, 1703.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 F3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"20-Dihydrodexamethasone -8.432501","Annotations":"20-Dihydrodexamethasone [ C22 H31 F O5, overall=69.39, db=69.39, CAS ID=55879-48-6, METLIN ID=614 ]","CAS Number":"55879-48-6","ChEBI ID":"","Compound Name":"20-Dihydrodexamethasone -8.432501","Ionization mode":"-","Mass":"454.237","Retention Time":"8.432501","Score":"69.39","KEGG ID":"","MS1 Composite Spectrum":"(453.2297, 2164.36)(454.2333, 791.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 F O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"20-hydroxy-PGE2","Annotations":"20-hydroxy-PGE2 [ C20 H32 O6, overall=80.91, db=80.91, Lipid ID=LMFA03010014, METLIN ID=36096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20-hydroxy-PGE2","Ionization mode":"-","Mass":"368.2191","Retention Time":"5.956","Score":"80.91","KEGG ID":"","MS1 Composite Spectrum":"(367.2118, 6451.68)(368.2145, 1448.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010014"},{"Metabolite":"214.9869@0.83","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"214.9869@0.83","Ionization mode":"+","Mass":"214.9869","Retention Time":"0.83","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(215.9942, 7947.04)(216.9913, 2695.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"220.8523@0.91700006","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"220.8523@0.91700006","Ionization mode":"-","Mass":"220.8523","Retention Time":"0.91700006","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(219.845, 8183.44)(220.8493, 1455.49)(221.8421, 6255.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"239.8221@0.901","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"239.8221@0.901","Ionization mode":"+","Mass":"239.8221","Retention Time":"0.901","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(262.8132, 1767.37)(502.6325, 7810.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol","Annotations":"24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol [ C27 H42 F2 O2, overall=76.34, db=76.34, Lipid ID=LMST03020141, METLIN ID=42080 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol","Ionization mode":"-","Mass":"482.3223","Retention Time":"8.226","Score":"76.34","KEGG ID":"","MS1 Composite Spectrum":"(481.315, 2975.41)(482.3178, 880.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 F2 O2","Frequency":"2","HMP ID":"","LMP ID":"LMST03020141"},{"Metabolite":"241.1039@1.4005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"241.1039@1.4005","Ionization mode":"+","Mass":"241.1039","Retention Time":"1.4005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(242.1111, 9517.14)(243.1052, 3307.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"25-hydroxyvitamin D2 / 25-hydroxyergocalciferol +14.125999","Annotations":"25-hydroxyvitamin D2 / 25-hydroxyergocalciferol [ C28 H44 O2, overall=55.11, db=55.11, Lipid ID=LMST03010030, METLIN ID=41907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"25-hydroxyvitamin D2 / 25-hydroxyergocalciferol +14.125999","Ionization mode":"+","Mass":"434.3146","Retention Time":"14.125999","Score":"55.11","KEGG ID":"","MS1 Composite Spectrum":"(435.3219, 3825.67)(436.3278, 2160.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 O2","Frequency":"2","HMP ID":"","LMP ID":"LMST03010030"},{"Metabolite":"269.9146@0.83599997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"269.9146@0.83599997","Ionization mode":"+","Mass":"269.9146","Retention Time":"0.83599997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(270.9218, 4577.37)(271.9177, 1808.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=57.03, db=57.03, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide","Ionization mode":"+","Mass":"496.3391","Retention Time":"9.731001","Score":"57.03","KEGG ID":"C19874","MS1 Composite Spectrum":"(519.3287, 6567.01)(520.3336, 2597.76)(521.3421, 2926.97)(497.3453, 1895.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide +9.8955","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=59.09, db=59.09, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide +9.8955","Ionization mode":"+","Mass":"496.3395","Retention Time":"9.8955","Score":"59.09","KEGG ID":"C19874","MS1 Composite Spectrum":"(519.3288, 3881.11)(520.3325, 1747.68)(521.3437, 1384.72)(497.3466, 1854.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"275.8169@0.89699996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"275.8169@0.89699996","Ionization mode":"+","Mass":"275.8169","Retention Time":"0.89699996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(298.8048, 3147.59)(574.6244, 5520.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol","Annotations":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, overall=80.25, db=80.25, Lipid ID=LMST01010213, METLIN ID=57654 ]","CAS Number":"","ChEBI ID":"","Compound Name":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol","Ionization mode":"+","Mass":"438.3343","Retention Time":"8.9115","Score":"80.25","KEGG ID":"","MS1 Composite Spectrum":"(461.3227, 2879.75)(456.3683, 9086.85)(457.3725, 2684.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H46 O5","Frequency":"2","HMP ID":"","LMP ID":"LMST01010213"},{"Metabolite":"2-Amino-1,2-bis(p-chlorophenyl)ethanol -2.1915","Annotations":"2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=44.34, db=44.34, KEGG ID=C15427, METLIN ID=70896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-1,2-bis(p-chlorophenyl)ethanol -2.1915","Ionization mode":"-","Mass":"281.0352","Retention Time":"2.1915","Score":"44.34","KEGG ID":"C15427","MS1 Composite Spectrum":"(280.0279, 8534.93)(281.0314, 1392.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 Cl2 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine","Annotations":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine [ C13 H12 N4, overall=85.45, db=85.45, CAS ID=105650-23-5, KEGG ID=C16038, METLIN ID=71126 ]","CAS Number":"105650-23-5","ChEBI ID":"","Compound Name":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine","Ionization mode":"+","Mass":"224.1058","Retention Time":"5.3970003","Score":"85.45","KEGG ID":"C16038","MS1 Composite Spectrum":"(225.1131, 38197.32)(226.1168, 6433.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-2-deoxyisochorismate","Annotations":"2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=44.11, db=44.11, KEGG ID=C18054, METLIN ID=72009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-2-deoxyisochorismate","Ionization mode":"+","Mass":"225.0685","Retention Time":"1.391","Score":"44.11","KEGG ID":"C18054","MS1 Composite Spectrum":"(208.0646, 1844.04)(226.0719, 3399.12)(243.1038, 2553.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid","Annotations":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid [ C7 H13 N O5, overall=7.19, db=7.19, CAS ID=, KEGG ID=C16850, METLIN ID=63567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid","Ionization mode":"+","Mass":"191.0781","Retention Time":"1.3725","Score":"7.19","KEGG ID":"C16850","MS1 Composite Spectrum":"(214.0713, 1979.32)(192.0877, 2499.16)(383.1618, 4602.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4-cyano-butanoic acid","Annotations":"2-amino-4-cyano-butanoic acid [ C5 H8 N2 O2, overall=84.98, db=84.98, KEGG ID=C05717, METLIN ID=35948 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-4-cyano-butanoic acid","Ionization mode":"+","Mass":"128.0586","Retention Time":"1.3594999","Score":"84.98","KEGG ID":"C05717","MS1 Composite Spectrum":"(129.0647, 1580.89)(146.0928, 34856.44)(147.0944, 2952.86)(257.1215, 7046.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin","Annotations":"2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin [ C9 H15 N5 O6, overall=40.95, db=40.95, KEGG ID=C05253, METLIN ID=62810, HMP ID=HMDB12144 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin","Ionization mode":"+","Mass":"289.0997","Retention Time":"4.403","Score":"40.95","KEGG ID":"C05253","MS1 Composite Spectrum":"(290.1069, 6426.63)(291.1066, 1325.03)(307.1284, 1234.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N5 O6","Frequency":"2","HMP ID":"HMDB12144","LMP ID":""},{"Metabolite":"2-amino-8-oxo-9,10-epoxy-decanoic acid +3.838","Annotations":"2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=80.20, db=80.20, KEGG ID=C12027, METLIN ID=35859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-8-oxo-9,10-epoxy-decanoic acid +3.838","Ionization mode":"+","Mass":"215.1165","Retention Time":"3.838","Score":"80.2","KEGG ID":"C12027","MS1 Composite Spectrum":"(238.1071, 11110.56)(216.1236, 18041.76)(217.1256, 2725.82)(233.1498, 1698.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-8-oxo-9,10-epoxy-decanoic acid +4.252","Annotations":"2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=51.50, db=51.50, KEGG ID=C12027, METLIN ID=35859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-8-oxo-9,10-epoxy-decanoic acid +4.252","Ionization mode":"+","Mass":"215.117","Retention Time":"4.252","Score":"51.5","KEGG ID":"C12027","MS1 Composite Spectrum":"(198.1133, 5232.26)(238.1075, 2461.01)(216.1238, 6399.14)(217.1182, 1566.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-tetradecanoic acid +10.1380005","Annotations":"2-amino-tetradecanoic acid [ C14 H29 N O2, overall=80.48, db=80.48, Lipid ID=LMFA01100007, METLIN ID=74860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-tetradecanoic acid +10.1380005","Ionization mode":"+","Mass":"243.2208","Retention Time":"10.1380005","Score":"80.48","KEGG ID":"","MS1 Composite Spectrum":"(244.2281, 7292.4)(245.2309, 1391.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01100007"},{"Metabolite":"2-Benzimidazolinone, 1-(4-piperidyl)-","Annotations":"2-Benzimidazolinone, 1-(4-piperidyl)- [ C12 H15 N3 O, overall=28.00, db=28.00, CAS ID=20662-53-7, METLIN ID=1939 ]","CAS Number":"20662-53-7","ChEBI ID":"","Compound Name":"2-Benzimidazolinone, 1-(4-piperidyl)-","Ionization mode":"+","Mass":"217.1216","Retention Time":"1.617","Score":"28","KEGG ID":"","MS1 Composite Spectrum":"(240.1156, 2328.24)(218.1289, 4032.33)(219.1339, 1524.2)(220.1197, 1807.04)(452.2845, 1686.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Benzimidazolinone, 1-(4-piperidyl)- +5.5959997","Annotations":"2-Benzimidazolinone, 1-(4-piperidyl)- [ C12 H15 N3 O, overall=63.36, db=63.36, CAS ID=20662-53-7, METLIN ID=1939 ]","CAS Number":"20662-53-7","ChEBI ID":"","Compound Name":"2-Benzimidazolinone, 1-(4-piperidyl)- +5.5959997","Ionization mode":"+","Mass":"217.1227","Retention Time":"5.5959997","Score":"63.36","KEGG ID":"","MS1 Composite Spectrum":"(218.1304, 16588.42)(219.1334, 3748.83)(452.2786, 16143.46)(453.2815, 3044.92)(435.251, 1675.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-carboxy-Pyrimidine","Annotations":"2-carboxy-Pyrimidine [ C5 H4 N2 O2, overall=49.45, db=49.45, CAS ID=31519-62-7, METLIN ID=45034 ]","CAS Number":"31519-62-7","ChEBI ID":"","Compound Name":"2-carboxy-Pyrimidine","Ionization mode":"+","Mass":"141.0541","Retention Time":"3.17","Score":"49.45","KEGG ID":"","MS1 Composite Spectrum":"(142.0614, 6745.28)(143.0704, 2040.4)(144.0656, 2358.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Deoxy-2-dimethylamino-alpha-D-Glucose","Annotations":"2-Deoxy-2-dimethylamino-alpha-D-Glucose [ C8 H17 N O5, overall=39.67, db=39.67, KEGG ID=C12067, METLIN ID=69286 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Deoxy-2-dimethylamino-alpha-D-Glucose","Ionization mode":"+","Mass":"207.1121","Retention Time":"1.2195001","Score":"39.67","KEGG ID":"C12067","MS1 Composite Spectrum":"(190.1068, 1446.7)(230.1023, 2603.06)(208.1193, 3804.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Deoxy-L-arabinose","Annotations":"2-Deoxy-L-arabinose [ C5 H10 O4, overall=83.96, db=83.96, KEGG ID=C02783, METLIN ID=65830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Deoxy-L-arabinose","Ionization mode":"+","Mass":"156.0403","Retention Time":"1.141","Score":"83.96","KEGG ID":"C02783","MS1 Composite Spectrum":"(157.0476, 21302.9)(158.0511, 1732.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Deoxy-scyllo-inosamine +1.1915","Annotations":"2-Deoxy-scyllo-inosamine [ C6 H13 N O4, overall=47.23, db=47.23, CAS ID=72075-06-0, KEGG ID=C17580, METLIN ID=71789 ]","CAS Number":"72075-06-0","ChEBI ID":"","Compound Name":"2-Deoxy-scyllo-inosamine +1.1915","Ionization mode":"+","Mass":"163.0847","Retention Time":"1.1915","Score":"47.23","KEGG ID":"C17580","MS1 Composite Spectrum":"(146.0808, 1136.81)(186.0755, 2287.24)(164.092, 7592.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.9165001","Annotations":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=85.67, db=85.67, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ]","CAS Number":"40778-16-3","ChEBI ID":"","Compound Name":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.9165001","Ionization mode":"+","Mass":"167.1064","Retention Time":"1.9165001","Score":"85.67","KEGG ID":"C10916","MS1 Composite Spectrum":"(168.1137, 31807.87)(169.1168, 3115.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2E-hexenol +0.788","Annotations":"2E-hexenol [ C6 H12 O, overall=87.42, db=87.42, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol +0.788","Ionization mode":"+","Mass":"117.1153","Retention Time":"0.788","Score":"87.42","KEGG ID":"","MS1 Composite Spectrum":"(118.1226, 36274.16)(119.1258, 2114.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate","Annotations":"2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate [ C7 H7 F O4, overall=21.67, db=21.67, KEGG ID=C16482, METLIN ID=71223 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate","Ionization mode":"-","Mass":"174.0338","Retention Time":"0.9595","Score":"21.67","KEGG ID":"C16482","MS1 Composite Spectrum":"(347.0567, 1070.22)(173.0282, 2240.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 F O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Formyloxymethylclavam +1.634","Annotations":"2-Formyloxymethylclavam [ C7 H9 N O4, overall=40.77, db=40.77, KEGG ID=C17356, METLIN ID=71630 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Formyloxymethylclavam +1.634","Ionization mode":"+","Mass":"171.0536","Retention Time":"1.634","Score":"40.77","KEGG ID":"C17356","MS1 Composite Spectrum":"(172.0616, 5002.79)(189.0861, 2090.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Formyloxymethylclavam -1.615","Annotations":"2-Formyloxymethylclavam [ C7 H9 N O4, overall=40.51, db=40.51, KEGG ID=C17356, METLIN ID=71630 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Formyloxymethylclavam -1.615","Ionization mode":"-","Mass":"171.054","Retention Time":"1.615","Score":"40.51","KEGG ID":"C17356","MS1 Composite Spectrum":"(170.0458, 1316.91)(230.0682, 3046.8)(216.0526, 1220.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- -3.2995","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.48, db=47.48, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- -3.2995","Ionization mode":"-","Mass":"128.0473","Retention Time":"3.2995","Score":"47.48","KEGG ID":"","MS1 Composite Spectrum":"(127.0403, 1585.84)(187.0612, 937.52)(173.0454, 2393.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +5.9145","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=45.18, db=45.18, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +5.9145","Ionization mode":"+","Mass":"388.1166","Retention Time":"5.9145","Score":"45.18","KEGG ID":"","MS1 Composite Spectrum":"(371.1132, 1644.71)(411.1055, 3535.66)(389.1236, 3306.32)(406.1506, 4193.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-Hydroxy-3-carboxybenzalpyruvate -2.178","Annotations":"2-Hydroxy-3-carboxybenzalpyruvate [ C11 H8 O6, overall=46.49, db=46.49, CAS ID=162794-83-4, KEGG ID=C14095, METLIN ID=69790 ]","CAS Number":"162794-83-4","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxybenzalpyruvate -2.178","Ionization mode":"-","Mass":"282.0385","Retention Time":"2.178","Score":"46.49","KEGG ID":"C14095","MS1 Composite Spectrum":"(281.0312, 6528.95)(282.0278, 2473.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxypyridine +1.1435","Annotations":"2-Hydroxypyridine [ C5 H5 N O, overall=47.59, db=47.59, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ]","CAS Number":"142-08-5","ChEBI ID":"","Compound Name":"2-Hydroxypyridine +1.1435","Ionization mode":"+","Mass":"130.0745","Retention Time":"1.1435","Score":"47.59","KEGG ID":"C02502","MS1 Composite Spectrum":"(113.071, 4873.44)(131.0819, 3299.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Iodophenol methyl ether","Annotations":"2-Iodophenol methyl ether [ C7 H7 I O, overall=30.87, db=30.87, KEGG ID=C03575, METLIN ID=66002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Iodophenol methyl ether","Ionization mode":"+","Mass":"116.9761","Retention Time":"0.8355","Score":"30.87","KEGG ID":"C03575","MS1 Composite Spectrum":"(139.9659, 1601.32)(256.9412, 2296.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 I O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2methyl-3-ketovaleric acid","Annotations":"2methyl-3-ketovaleric acid [ C5 H8 O3, overall=86.70, db=86.70, Lipid ID=LMFA01060192, METLIN ID=45873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2methyl-3-ketovaleric acid","Ionization mode":"+","Mass":"116.0471","Retention Time":"0.958","Score":"86.7","KEGG ID":"","MS1 Composite Spectrum":"(134.0814, 21977.54)(135.0846, 1612.78)(250.1255, 1904.1)(233.1005, 15204.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060192"},{"Metabolite":"2methyl-3-ketovaleric acid +1.041","Annotations":"2methyl-3-ketovaleric acid [ C5 H8 O3, overall=86.23, db=86.23, Lipid ID=LMFA01060192, METLIN ID=45873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2methyl-3-ketovaleric acid +1.041","Ionization mode":"+","Mass":"116.0477","Retention Time":"1.041","Score":"86.23","KEGG ID":"","MS1 Composite Spectrum":"(117.0543, 2694.61)(134.0815, 24723.75)(135.0846, 1846.28)(250.1302, 2337.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060192"},{"Metabolite":"2methyl-3-ketovaleric acid +1.144","Annotations":"2methyl-3-ketovaleric acid [ C5 H8 O3, overall=46.08, db=46.08, Lipid ID=LMFA01060192, METLIN ID=45873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2methyl-3-ketovaleric acid +1.144","Ionization mode":"+","Mass":"94.0656","Retention Time":"1.144","Score":"46.08","KEGG ID":"","MS1 Composite Spectrum":"(117.0551, 4254.72)(211.1195, 2583.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060192"},{"Metabolite":"2methyl-3-ketovaleric acid +3.3515","Annotations":"2methyl-3-ketovaleric acid [ C5 H8 O3, overall=46.08, db=46.08, Lipid ID=LMFA01060192, METLIN ID=45873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2methyl-3-ketovaleric acid +3.3515","Ionization mode":"+","Mass":"116.0475","Retention Time":"3.3515","Score":"46.08","KEGG ID":"","MS1 Composite Spectrum":"(99.0442, 2217.6)(139.0367, 2068.7)(117.0551, 3088.85)(250.1285, 1883.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060192"},{"Metabolite":"2-Methyl-5-hydroxytryptamine","Annotations":"2-Methyl-5-hydroxytryptamine [ C11 H14 N2 O, overall=44.40, db=44.40, KEGG ID=C13665, METLIN ID=69619 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Methyl-5-hydroxytryptamine","Ionization mode":"+","Mass":"190.1115","Retention Time":"3.4215","Score":"44.4","KEGG ID":"C13665","MS1 Composite Spectrum":"(403.21, 1914.1)(191.1187, 12108.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid -1.6615","Annotations":"2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=83.09, db=83.09, Lipid ID=LMFA01170047, METLIN ID=74922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylene-4-oxo-pentanedioic acid -1.6615","Ionization mode":"-","Mass":"158.0215","Retention Time":"1.6615","Score":"83.09","KEGG ID":"","MS1 Composite Spectrum":"(157.0142, 23222.81)(158.0173, 2361.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170047"},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid -1.6930001","Annotations":"2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=98.70, db=98.70, Lipid ID=LMFA01170047, METLIN ID=74922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylene-4-oxo-pentanedioic acid -1.6930001","Ionization mode":"-","Mass":"158.0215","Retention Time":"1.6930001","Score":"98.7","KEGG ID":"","MS1 Composite Spectrum":"(157.0142, 27440.9)(158.0174, 1629.72)(159.0164, 650.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170047"},{"Metabolite":"2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane","Annotations":"2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane [ C18 H24 O4, overall=60.06, db=60.06, CAS ID=, METLIN ID=44604 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane","Ionization mode":"+","Mass":"326.15","Retention Time":"3.5825","Score":"60.06","KEGG ID":"","MS1 Composite Spectrum":"(327.1562, 6477.45)(328.155, 970.98)(329.1631, 1463.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-tridecanedioic acid","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=68.83, db=68.83, Lipid ID=LMFA01170015, METLIN ID=74906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid","Ionization mode":"+","Mass":"258.1819","Retention Time":"8.9865","Score":"68.83","KEGG ID":"","MS1 Composite Spectrum":"(281.1733, 3857.23)(259.1907, 3151.9)(276.2156, 24228.08)(277.2163, 4271.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170015"},{"Metabolite":"2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate","Annotations":"2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate [ C15 H18 O5 S, overall=67.09, db=67.09, CAS ID=91488-16-3, METLIN ID=1379 ]","CAS Number":"91488-16-3","ChEBI ID":"","Compound Name":"2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate","Ionization mode":"-","Mass":"370.1098","Retention Time":"1.3245001","Score":"67.09","KEGG ID":"","MS1 Composite Spectrum":"(369.1026, 5061.58)(370.1055, 1148.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxazolidinone","Annotations":"2-Oxazolidinone [ C3 H5 N O2, overall=87.28, db=87.28, CAS ID=497-25-6, KEGG ID=C06695, METLIN ID=66496 ]","CAS Number":"497-25-6","ChEBI ID":"","Compound Name":"2-Oxazolidinone","Ionization mode":"-","Mass":"133.0375","Retention Time":"0.90999997","Score":"87.28","KEGG ID":"C06695","MS1 Composite Spectrum":"(132.0302, 25172.1)(133.0337, 1400.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H5 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-4-methylthiobutanoic acid +1.039","Annotations":"2-Oxo-4-methylthiobutanoic acid [ C5 H8 O3 S, overall=41.94, db=41.94, CAS ID=583-92-6, KEGG ID=C01180, METLIN ID=6319, HMP ID=HMDB01553 ]","CAS Number":"583-92-6","ChEBI ID":"","Compound Name":"2-Oxo-4-methylthiobutanoic acid +1.039","Ionization mode":"+","Mass":"126.0377","Retention Time":"1.039","Score":"41.94","KEGG ID":"C01180","MS1 Composite Spectrum":"(149.0277, 7501.22)(127.0431, 2018.66)(144.0722, 1193.53)(270.1157, 1609.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3 S","Frequency":"2","HMP ID":"HMDB01553","LMP ID":""},{"Metabolite":"2-Oxo-4-methylthiobutanoic acid -1.621","Annotations":"2-Oxo-4-methylthiobutanoic acid [ C5 H8 O3 S, overall=61.12, db=61.12, CAS ID=583-92-6, KEGG ID=C01180, METLIN ID=6319, HMP ID=HMDB01553 ]","CAS Number":"583-92-6","ChEBI ID":"","Compound Name":"2-Oxo-4-methylthiobutanoic acid -1.621","Ionization mode":"-","Mass":"194.0242","Retention Time":"1.621","Score":"61.12","KEGG ID":"C01180","MS1 Composite Spectrum":"(193.017, 9202.34)(194.0177, 1166.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3 S","Frequency":"2","HMP ID":"HMDB01553","LMP ID":""},{"Metabolite":"2-oxo-docosanoic acid","Annotations":"2-oxo-docosanoic acid [ C22 H42 O3, overall=78.30, db=78.30, METLIN ID=35830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-docosanoic acid","Ionization mode":"+","Mass":"371.3402","Retention Time":"12.3755","Score":"78.3","KEGG ID":"","MS1 Composite Spectrum":"(372.3475, 5284.37)(373.3488, 1454.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxosuberate","Annotations":"2-Oxosuberate [ C8 H12 O5, overall=19.34, db=19.34, KEGG ID=C16589, METLIN ID=71247 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxosuberate","Ionization mode":"+","Mass":"188.0663","Retention Time":"3.189","Score":"19.34","KEGG ID":"C16589","MS1 Composite Spectrum":"(206.0994, 3127.15)(377.138, 2433.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxosuberate +3.4585","Annotations":"2-Oxosuberate [ C8 H12 O5, overall=29.65, db=29.65, KEGG ID=C16589, METLIN ID=71247 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxosuberate +3.4585","Ionization mode":"+","Mass":"188.0711","Retention Time":"3.4585","Score":"29.65","KEGG ID":"C16589","MS1 Composite Spectrum":"(189.0786, 1301.4)(206.1044, 2460.69)(394.1756, 1721.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.048","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=78.00, db=78.00, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.048","Ionization mode":"+","Mass":"270.134","Retention Time":"3.048","Score":"78","KEGG ID":"","MS1 Composite Spectrum":"(271.1412, 11394.32)(272.1485, 1733.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +4.3225","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=78.77, db=78.77, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +4.3225","Ionization mode":"+","Mass":"248.1529","Retention Time":"4.3225","Score":"78.77","KEGG ID":"","MS1 Composite Spectrum":"(249.1601, 6995.69)(250.1627, 1535.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole","Annotations":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole [ C16 H16 N2 S, overall=36.13, db=36.13, KEGG ID=C11571, METLIN ID=69104 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole","Ionization mode":"+","Mass":"268.1009","Retention Time":"3.901","Score":"36.13","KEGG ID":"C11571","MS1 Composite Spectrum":"(291.0908, 3676.14)(286.134, 2860.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +3.1","Annotations":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole [ C16 H16 N2 S, overall=50.40, db=50.40, KEGG ID=C11571, METLIN ID=69104 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +3.1","Ionization mode":"+","Mass":"268.1053","Retention Time":"3.1","Score":"50.4","KEGG ID":"C11571","MS1 Composite Spectrum":"(269.1126, 7138.68)(270.1097, 2967.83)(286.1397, 4912.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +3.6745","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=86.76, db=86.76, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +3.6745","Ionization mode":"+","Mass":"145.1104","Retention Time":"3.6745","Score":"86.76","KEGG ID":"","MS1 Composite Spectrum":"(128.1071, 3176.28)(129.1017, 643.09)(146.1177, 19606.75)(147.1205, 1884.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2S-aminoheptanoic acid","Annotations":"2S-aminoheptanoic acid [ C7 H15 N O2, overall=45.22, db=45.22, METLIN ID=35933 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2S-aminoheptanoic acid","Ionization mode":"+","Mass":"167.095","Retention Time":"1.14","Score":"45.22","KEGG ID":"","MS1 Composite Spectrum":"(168.1021, 13503.29)(169.099, 4978.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(1-Carboxyvinyloxy)anthranilate","Annotations":"3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=84.57, db=84.57, KEGG ID=C19686, METLIN ID=73296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(1-Carboxyvinyloxy)anthranilate","Ionization mode":"+","Mass":"223.0488","Retention Time":"3.2925","Score":"84.57","KEGG ID":"C19686","MS1 Composite Spectrum":"(206.0457, 2962.99)(246.038, 18922.44)(247.0408, 1968.04)(224.056, 8964.35)(225.0666, 1327.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol","Annotations":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=81.79, db=81.79, KEGG ID=C14915, METLIN ID=70417 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol","Ionization mode":"+","Mass":"338.261","Retention Time":"8.3525","Score":"81.79","KEGG ID":"C14915","MS1 Composite Spectrum":"(321.2567, 2332.46)(339.2684, 15499.81)(340.2722, 4529.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.3375","Annotations":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=75.17, db=75.17, KEGG ID=C14915, METLIN ID=70417 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.3375","Ionization mode":"-","Mass":"384.2656","Retention Time":"13.3375","Score":"75.17","KEGG ID":"C14915","MS1 Composite Spectrum":"(383.2583, 4006.09)(384.2616, 1315.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.4705","Annotations":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=68.23, db=68.23, KEGG ID=C14915, METLIN ID=70417 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.4705","Ionization mode":"-","Mass":"384.2647","Retention Time":"13.4705","Score":"68.23","KEGG ID":"C14915","MS1 Composite Spectrum":"(383.2575, 3117.67)(384.2618, 1075.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(3,4-Dihydroxyphenyl)lactate -3.948","Annotations":"3-(3,4-Dihydroxyphenyl)lactate [ C9 H10 O5, overall=47.01, db=47.01, CAS ID=, KEGG ID=C01207, METLIN ID=63515 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(3,4-Dihydroxyphenyl)lactate -3.948","Ionization mode":"-","Mass":"198.0531","Retention Time":"3.948","Score":"47.01","KEGG ID":"C01207","MS1 Composite Spectrum":"(395.101, 752.68)(197.0459, 1956.36)(257.0665, 1823.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(Phosphoacetylamido)-L-alanine","Annotations":"3-(Phosphoacetylamido)-L-alanine [ C5 H11 N2 O7 P, overall=45.65, db=45.65, KEGG ID=C04111, METLIN ID=66116 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(Phosphoacetylamido)-L-alanine","Ionization mode":"-","Mass":"288.0354","Retention Time":"5.6055","Score":"45.65","KEGG ID":"C04111","MS1 Composite Spectrum":"(287.0279, 2218.04)(269.018, 877.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N2 O7 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,3'-Dichloro-4,4'-diaminodiphenyl ether","Annotations":"3,3'-Dichloro-4,4'-diaminodiphenyl ether [ C12 H10 Cl2 N2 O, overall=60.50, db=60.50, CAS ID=28434-86-8, KEGG ID=C19226, METLIN ID=72949 ]","CAS Number":"28434-86-8","ChEBI ID":"","Compound Name":"3,3'-Dichloro-4,4'-diaminodiphenyl ether","Ionization mode":"-","Mass":"328.0399","Retention Time":"3.2624998","Score":"60.5","KEGG ID":"C19226","MS1 Composite Spectrum":"(327.0326, 10111.54)(328.0361, 1287.22)(329.0299, 1722.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 Cl2 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,3'-Dimethylbenzidine","Annotations":"3,3'-Dimethylbenzidine [ C14 H16 N2, overall=46.69, db=46.69, CAS ID=119-93-7, KEGG ID=C14443, METLIN ID=70065 ]","CAS Number":"119-93-7","ChEBI ID":"","Compound Name":"3,3'-Dimethylbenzidine","Ionization mode":"-","Mass":"276.1471","Retention Time":"6.164","Score":"46.69","KEGG ID":"C14443","MS1 Composite Spectrum":"(275.1391, 2618.68)(257.13, 2697.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,5-dichlorosalicylic acid +0.839","Annotations":"3,5-dichlorosalicylic acid [ C7 H4 Cl2 O3, overall=47.28, db=47.28, CAS ID=320-72-9, METLIN ID=34508 ]","CAS Number":"320-72-9","ChEBI ID":"","Compound Name":"3,5-dichlorosalicylic acid +0.839","Ionization mode":"+","Mass":"205.9561","Retention Time":"0.839","Score":"47.28","KEGG ID":"","MS1 Composite Spectrum":"(223.9899, 72932.27)(224.9911, 22503.47)(225.9883, 21424.47)(412.9239, 3013.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H4 Cl2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,6,8-Trimethylallantoin","Annotations":"3,6,8-Trimethylallantoin [ C7 H12 N4 O3, overall=39.12, db=39.12, CAS ID=42794-72-9, KEGG ID=C16362, METLIN ID=64464 ]","CAS Number":"42794-72-9","ChEBI ID":"","Compound Name":"3,6,8-Trimethylallantoin","Ionization mode":"+","Mass":"200.0919","Retention Time":"2.475","Score":"39.12","KEGG ID":"C16362","MS1 Composite Spectrum":"(223.0816, 2847.71)(201.0996, 6798.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-Dideoxy-L-galactose -3.166","Annotations":"3,6-Dideoxy-L-galactose [ C6 H12 O4, overall=46.62, db=46.62, KEGG ID=C03348, METLIN ID=65959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-Dideoxy-L-galactose -3.166","Ionization mode":"-","Mass":"148.0734","Retention Time":"3.166","Score":"46.62","KEGG ID":"C03348","MS1 Composite Spectrum":"(147.0665, 1716.77)(207.087, 3032.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-dioxo-decanoic acid +1.399","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=58.01, db=58.01, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid +1.399","Ionization mode":"+","Mass":"217.1322","Retention Time":"1.399","Score":"58.01","KEGG ID":"","MS1 Composite Spectrum":"(218.1395, 22665.84)(219.1394, 5311.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3,6-dioxo-decanoic acid +6.6210003","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=72.60, db=72.60, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid +6.6210003","Ionization mode":"+","Mass":"200.1056","Retention Time":"6.6210003","Score":"72.6","KEGG ID":"","MS1 Composite Spectrum":"(223.095, 10414.0)(224.0982, 1867.42)(201.1128, 1959.71)(218.1388, 2661.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid","Annotations":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=77.76, db=77.76, METLIN ID=42939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid","Ionization mode":"-","Mass":"400.2269","Retention Time":"7.3475","Score":"77.76","KEGG ID":"","MS1 Composite Spectrum":"(399.2196, 9646.72)(400.2232, 2779.22)(401.2168, 1067.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal","Annotations":"3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal [ C14 H18 O3, overall=81.10, db=81.10, Lipid ID=LMFA06000156, METLIN ID=46446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal","Ionization mode":"+","Mass":"256.1072","Retention Time":"3.0785","Score":"81.1","KEGG ID":"","MS1 Composite Spectrum":"(257.1144, 13692.82)(258.1185, 2694.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA06000156"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +6.921","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=75.79, db=75.79, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +6.921","Ionization mode":"+","Mass":"390.2772","Retention Time":"6.921","Score":"75.79","KEGG ID":"C11637","MS1 Composite Spectrum":"(373.2746, 3749.04)(374.2807, 1179.91)(391.2845, 5578.81)(392.286, 1710.36)(408.3089, 1313.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,5?-Tetrahydronorethindrone glucuronide","Annotations":"3?,5?-Tetrahydronorethindrone glucuronide [ C26 H38 O8, overall=78.88, db=78.88, CAS ID=, METLIN ID=1058 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,5?-Tetrahydronorethindrone glucuronide","Ionization mode":"+","Mass":"478.2569","Retention Time":"7.1375","Score":"78.88","KEGG ID":"","MS1 Composite Spectrum":"(501.2463, 4695.22)(502.2509, 1417.76)(479.2642, 10884.15)(480.2674, 3230.88)(496.2907, 11721.6)(497.2948, 3425.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,5?-Tetrahydronorethindrone glucuronide -7.1305","Annotations":"3?,5?-Tetrahydronorethindrone glucuronide [ C26 H38 O8, overall=95.59, db=95.59, CAS ID=, METLIN ID=1058 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,5?-Tetrahydronorethindrone glucuronide -7.1305","Ionization mode":"-","Mass":"478.2553","Retention Time":"7.1305","Score":"95.59","KEGG ID":"","MS1 Composite Spectrum":"(477.248, 10551.35)(478.2514, 2921.86)(479.2554, 640.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.7910004","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=81.44, db=81.44, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.7910004","Ionization mode":"+","Mass":"423.299","Retention Time":"7.7910004","Score":"81.44","KEGG ID":"","MS1 Composite Spectrum":"(424.3063, 35905.19)(425.3092, 9833.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +9.029","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=80.94, db=80.94, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +9.029","Ionization mode":"+","Mass":"406.2719","Retention Time":"9.029","Score":"80.94","KEGG ID":"","MS1 Composite Spectrum":"(429.2611, 12585.29)(430.2654, 3680.74)(424.3057, 46277.85)(425.3087, 13358.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid","Annotations":"3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=67.71, db=67.71, METLIN ID=42693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"430.2696","Retention Time":"6.918","Score":"67.71","KEGG ID":"","MS1 Composite Spectrum":"(431.2769, 7890.02)(432.2791, 2954.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Acetoxydeoxyangolensic Acid, Methyl Ester","Annotations":"3?-Acetoxydeoxyangolensic Acid, Methyl Ester [ C29 H38 O8, overall=69.20, db=69.20, CAS ID=, METLIN ID=43795 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Acetoxydeoxyangolensic Acid, Methyl Ester","Ionization mode":"-","Mass":"514.259","Retention Time":"7.3555","Score":"69.2","KEGG ID":"","MS1 Composite Spectrum":"(513.2517, 4624.71)(514.2549, 1338.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H38 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +9.7155","Annotations":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=80.10, db=80.10, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +9.7155","Ionization mode":"+","Mass":"388.2616","Retention Time":"9.7155","Score":"80.1","KEGG ID":"","MS1 Composite Spectrum":"(371.2574, 2846.24)(411.2508, 6365.01)(412.2539, 1789.86)(389.2691, 9739.78)(390.272, 2867.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +6.729","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=80.21, db=80.21, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +6.729","Ionization mode":"+","Mass":"372.2666","Retention Time":"6.729","Score":"80.21","KEGG ID":"","MS1 Composite Spectrum":"(355.2629, 2909.43)(373.2739, 13727.74)(374.2767, 4100.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +8.216499","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=82.86, db=82.86, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +8.216499","Ionization mode":"+","Mass":"372.2662","Retention Time":"8.216499","Score":"82.86","KEGG ID":"","MS1 Composite Spectrum":"(355.2624, 4318.63)(373.2736, 15095.1)(374.277, 4161.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"303.2927@12.6310005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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1708.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid","Annotations":"3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid [ C12 H16 O5, overall=41.82, db=41.82, Lipid ID=LMFA01150004, METLIN ID=74897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid","Ionization mode":"+","Mass":"240.1001","Retention Time":"5.1925","Score":"41.82","KEGG ID":"","MS1 Composite Spectrum":"(263.0902, 2873.11)(241.1064, 2177.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA01150004"},{"Metabolite":"3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone +0.8845","Annotations":"3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone [ C5 H3 Cl3 O3, overall=54.93, db=54.93, CAS ID=77439-76-0, KEGG ID=C19205, METLIN ID=72929 ]","CAS Number":"77439-76-0","ChEBI ID":"","Compound 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+1.1705","Annotations":"3-Deazaneplanocin A [ C12 H14 N4 O3, overall=40.16, db=40.16, CAS ID=102052-95-9, METLIN ID=64841 ]","CAS Number":"102052-95-9","ChEBI ID":"","Compound Name":"3-Deazaneplanocin A +1.1705","Ionization mode":"+","Mass":"262.1062","Retention Time":"1.1705","Score":"40.16","KEGG ID":"","MS1 Composite Spectrum":"(263.1135, 4351.83)(264.1107, 1505.53)(280.139, 2252.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine +4.2675","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=40.33, db=40.33, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +4.2675","Ionization mode":"+","Mass":"159.0913","Retention Time":"4.2675","Score":"40.33","KEGG ID":"C02636","MS1 Composite Spectrum":"(142.0875, 1299.68)(182.0819, 2693.11)(160.098, 5402.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N 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mode":"+","Mass":"495.3022","Retention Time":"6.7615004","Score":"65.58","KEGG ID":"","MS1 Composite Spectrum":"(496.3095, 17227.97)(497.3134, 5002.13)(498.3111, 1846.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H38 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120523"},{"Metabolite":"3-hexenedial +3.991","Annotations":"3-hexenedial [ C6 H8 O2, overall=57.41, db=57.41, Lipid ID=LMFA06000010, METLIN ID=36532 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenedial +3.991","Ionization mode":"+","Mass":"112.0529","Retention Time":"3.991","Score":"57.41","KEGG ID":"","MS1 Composite Spectrum":"(113.0602, 9929.83)(114.0641, 2503.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA06000010"},{"Metabolite":"3-Hydroxyanthranilic acid +3.422","Annotations":"3-Hydroxyanthranilic acid [ C7 H7 N O3, overall=82.20, db=82.20, CAS ID=548-93-6, KEGG ID=C00632, METLIN ID=3275, HMP ID=HMDB01476 ]","CAS 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C12 H10 O, overall=55.91, db=55.91, CAS ID=580-51-8, KEGG ID=C14342, METLIN ID=69979 ]","CAS Number":"580-51-8","ChEBI ID":"","Compound Name":"3-Hydroxybiphenyl","Ionization mode":"+","Mass":"187.1006","Retention Time":"3.2814999","Score":"55.91","KEGG ID":"C14342","MS1 Composite Spectrum":"(188.1079, 12551.63)(189.1114, 2488.12)(190.1044, 4046.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid +6.4945","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=70.38, db=70.38, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +6.4945","Ionization mode":"+","Mass":"268.1294","Retention Time":"6.4945","Score":"70.38","KEGG ID":"","MS1 Composite Spectrum":"(269.1367, 12072.79)(270.1413, 2464.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"2","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-Hydroxypromazine glucuronide","Annotations":"3-Hydroxypromazine glucuronide [ C23 H28 N2 O7 S, overall=58.02, db=58.02, CAS ID=101608-67-7, METLIN ID=2144 ]","CAS Number":"101608-67-7","ChEBI ID":"","Compound Name":"3-Hydroxypromazine glucuronide","Ionization mode":"-","Mass":"536.1817","Retention Time":"10.5865","Score":"58.02","KEGG ID":"","MS1 Composite Spectrum":"(535.1744, 2313.76)(536.1752, 1606.61)(537.1748, 2942.27)(538.1777, 624.71)(539.1762, 1013.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N2 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxypromazine sulfoxide","Annotations":"3-Hydroxypromazine sulfoxide [ C17 H20 N2 O2 S, overall=45.12, db=45.12, CAS ID=69323-77-9, METLIN ID=2139 ]","CAS Number":"69323-77-9","ChEBI ID":"","Compound Name":"3-Hydroxypromazine sulfoxide","Ionization mode":"+","Mass":"158.0611","Retention Time":"1.6225","Score":"45.12","KEGG ID":"","MS1 Composite Spectrum":"(176.093, 1455.19)(334.1575, 2929.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxystachydrine","Annotations":"3-Hydroxystachydrine [ C7 H14 N O3, overall=84.48, db=84.48, CAS ID=51795-35-8, KEGG ID=C10151, METLIN ID=68156 ]","CAS Number":"51795-35-8","ChEBI ID":"","Compound Name":"3-Hydroxystachydrine","Ionization mode":"+","Mass":"142.0635","Retention Time":"1.0335","Score":"84.48","KEGG ID":"C10151","MS1 Composite Spectrum":"(165.0521, 1245.01)(160.0973, 91810.06)(161.1, 9537.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-suberic acid","Annotations":"3-hydroxy-suberic acid [ C8 H14 O5, overall=39.16, db=39.16, Lipid ID=LMFA01170093, METLIN ID=74936, HMP ID=HMDB00325 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-suberic acid","Ionization mode":"+","Mass":"190.0858","Retention Time":"4.749","Score":"39.16","KEGG ID":"","MS1 Composite Spectrum":"(213.0747, 4515.46)(191.0941, 2262.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5","Frequency":"2","HMP ID":"HMDB00325","LMP ID":"LMFA01170093"},{"Metabolite":"3-Indoleacetic Acid","Annotations":"3-Indoleacetic Acid [ C10 H9 N O2, overall=82.57, db=82.57, CAS ID=87-51-4, KEGG ID=C00954, METLIN ID=70, HMP ID=HMDB00197 ]","CAS Number":"87-51-4","ChEBI ID":"","Compound Name":"3-Indoleacetic Acid","Ionization mode":"+","Mass":"175.0642","Retention Time":"3.809","Score":"82.57","KEGG ID":"C00954","MS1 Composite Spectrum":"(176.0715, 21828.15)(177.0745, 2873.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O2","Frequency":"2","HMP ID":"HMDB00197","LMP ID":""},{"Metabolite":"3-Isopropylcatechol","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=70.72, db=70.72, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ]","CAS Number":"2138-48-9","ChEBI ID":"","Compound Name":"3-Isopropylcatechol","Ionization mode":"+","Mass":"152.0843","Retention Time":"5.1905003","Score":"70.72","KEGG ID":"C01014","MS1 Composite Spectrum":"(153.0913, 3696.35)(170.1184, 31178.73)(171.1228, 6112.7)(172.1338, 557.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-keto palmitic acid","Annotations":"3-keto palmitic acid [ C16 H30 O3, overall=84.15, db=84.15, Lipid ID=LMFA01060051, METLIN ID=35745 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-keto palmitic acid","Ionization mode":"+","Mass":"292.202","Retention Time":"10.419001","Score":"84.15","KEGG ID":"","MS1 Composite Spectrum":"(293.2092, 69740.23)(294.2128, 13784.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060051"},{"Metabolite":"3-keto palmitic acid +11.501","Annotations":"3-keto palmitic acid [ C16 H30 O3, overall=59.42, db=59.42, Lipid ID=LMFA01060051, METLIN ID=35745 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-keto palmitic acid +11.501","Ionization mode":"+","Mass":"292.2024","Retention Time":"11.501","Score":"59.42","KEGG ID":"","MS1 Composite Spectrum":"(293.2095, 6535.96)(294.2128, 2397.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060051"},{"Metabolite":"3-Methoxyestra-1,3,5(10),16-tetraene +8.563","Annotations":"3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=83.06, db=83.06, KEGG ID=C15107, METLIN ID=70600 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Methoxyestra-1,3,5(10),16-tetraene +8.563","Ionization mode":"+","Mass":"290.1653","Retention Time":"8.563","Score":"83.06","KEGG ID":"C15107","MS1 Composite Spectrum":"(291.1716, 5754.47)(292.1747, 1378.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime","Annotations":"3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime [ C19 H23 N O3, overall=58.61, db=58.61, CAS ID=40822-17-1, KEGG ID=C15078, METLIN ID=70571 ]","CAS Number":"40822-17-1","ChEBI ID":"","Compound Name":"3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime","Ionization mode":"+","Mass":"313.1713","Retention Time":"5.173","Score":"58.61","KEGG ID":"C15078","MS1 Composite Spectrum":"(314.1785, 10305.14)(315.181, 2676.77)(316.1725, 1362.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid","Annotations":"3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid [ C7 H9 N O4, overall=46.45, db=46.45, CAS ID=70359-55-6, METLIN ID=2599 ]","CAS Number":"70359-55-6","ChEBI ID":"","Compound Name":"3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid","Ionization mode":"+","Mass":"77.0141","Retention Time":"1.6229999","Score":"46.45","KEGG ID":"","MS1 Composite Spectrum":"(95.049, 2328.38)(172.0609, 2720.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-adipic acid -1.777","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=69.01, db=69.01, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -1.777","Ionization mode":"-","Mass":"160.0735","Retention Time":"1.777","Score":"69.01","KEGG ID":"","MS1 Composite Spectrum":"(159.0663, 11811.44)(160.0667, 1610.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"2","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3-Methylorsellinic Acid +4.2314997","Annotations":"3-Methylorsellinic Acid [ C9 H10 O4, overall=39.95, db=39.95, CAS ID=4707-46-4, METLIN ID=43818 ]","CAS Number":"4707-46-4","ChEBI ID":"","Compound Name":"3-Methylorsellinic Acid +4.2314997","Ionization mode":"+","Mass":"199.082","Retention Time":"4.2314997","Score":"39.95","KEGG ID":"","MS1 Composite Spectrum":"(222.0737, 1239.64)(200.093, 5941.35)(399.1696, 5921.44)(400.1781, 2645.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol +9.2630005","Annotations":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol [ C58 H98 O27, overall=40.91, db=40.91, Lipid ID=LMST01080076, METLIN ID=84227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol +9.2630005","Ionization mode":"+","Mass":"1226.6238","Retention Time":"9.2630005","Score":"40.91","KEGG ID":"","MS1 Composite Spectrum":"(1227.6311, 5544.83)(1228.6387, 3691.95)(1229.633, 4204.27)(1230.6329, 2204.59)(1231.6346, 1852.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H98 O27","Frequency":"2","HMP ID":"","LMP ID":"LMST01080076"},{"Metabolite":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid","Annotations":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid [ C27 H50 O9, overall=52.89, db=52.89, Lipid ID=LMFA13030001, METLIN ID=46612 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid","Ionization mode":"+","Mass":"540.3314","Retention Time":"4.782","Score":"52.89","KEGG ID":"","MS1 Composite Spectrum":"(541.3387, 4400.84)(542.3412, 1524.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H50 O9","Frequency":"2","HMP ID":"","LMP ID":"LMFA13030001"},{"Metabolite":"3-oxo-4-methyl-pentanoic acid +1.365","Annotations":"3-oxo-4-methyl-pentanoic acid [ C6 H10 O3, overall=46.70, db=46.70, KEGG ID=C03467, METLIN ID=34691 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-4-methyl-pentanoic acid +1.365","Ionization mode":"+","Mass":"130.0633","Retention Time":"1.365","Score":"46.7","KEGG ID":"C03467","MS1 Composite Spectrum":"(131.0702, 5504.54)(148.0972, 12233.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid +8.439501","Annotations":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=79.37, db=79.37, Lipid ID=LMST04010333, METLIN ID=84642 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid +8.439501","Ionization mode":"+","Mass":"370.2499","Retention Time":"8.439501","Score":"79.37","KEGG ID":"","MS1 Composite Spectrum":"(353.2463, 11157.02)(371.2582, 14238.11)(372.2634, 3852.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O3","Frequency":"2","HMP ID":"","LMP ID":"LMST04010333"},{"Metabolite":"3-oxo-heptadecanoic acid","Annotations":"3-oxo-heptadecanoic acid [ C17 H32 O3, overall=47.60, db=47.60, METLIN ID=35799 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-heptadecanoic acid","Ionization mode":"+","Mass":"284.2349","Retention Time":"11.8185005","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(307.2283, 1652.37)(302.2689, 2890.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3'-Oxopentobarbitone","Annotations":"3'-Oxopentobarbitone [ C11 H16 N2 O4, overall=75.95, db=75.95, CAS ID=31555-99-4, METLIN ID=1763 ]","CAS Number":"31555-99-4","ChEBI ID":"","Compound Name":"3'-Oxopentobarbitone","Ionization mode":"-","Mass":"286.1159","Retention Time":"3.0635","Score":"75.95","KEGG ID":"","MS1 Composite Spectrum":"(285.1086, 3499.7)(286.1112, 697.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Pyrimidin-2-yl-2-pyrimidin-2-ylmethyl-Propionic Acid","Annotations":"3-Pyrimidin-2-yl-2-pyrimidin-2-ylmethyl-Propionic Acid [ C12 H12 N4 O2, overall=63.64, db=63.64, METLIN ID=44993 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Pyrimidin-2-yl-2-pyrimidin-2-ylmethyl-Propionic Acid","Ionization mode":"+","Mass":"279.1324","Retention Time":"1.6175001","Score":"63.64","KEGG ID":"","MS1 Composite Spectrum":"(262.1301, 19822.33)(263.1264, 4407.81)(280.1391, 14536.12)(281.1444, 3801.87)(282.1387, 2737.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3S-hydroxy-dodecanoic acid","Annotations":"3S-hydroxy-dodecanoic acid [ C12 H24 O3, overall=69.28, db=69.28, METLIN ID=35607 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3S-hydroxy-dodecanoic acid","Ionization mode":"-","Mass":"216.1721","Retention Time":"9.736","Score":"69.28","KEGG ID":"","MS1 Composite Spectrum":"(215.1648, 6341.41)(216.1683, 1482.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-tert-Butyl-5-methylcatechol","Annotations":"3-tert-Butyl-5-methylcatechol [ C11 H16 O2, overall=77.85, db=77.85, KEGG ID=C03929, METLIN ID=66083 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-tert-Butyl-5-methylcatechol","Ionization mode":"+","Mass":"202.0965","Retention Time":"1.2774999","Score":"77.85","KEGG ID":"C03929","MS1 Composite Spectrum":"(185.0929, 9432.56)(203.1037, 21508.44)(204.1134, 2404.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-tert-Butyl-5-methylcatechol +5.1955004","Annotations":"3-tert-Butyl-5-methylcatechol [ C11 H16 O2, overall=82.79, db=82.79, KEGG ID=C03929, METLIN ID=66083 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-tert-Butyl-5-methylcatechol +5.1955004","Ionization mode":"+","Mass":"180.1153","Retention Time":"5.1955004","Score":"82.79","KEGG ID":"C03929","MS1 Composite Spectrum":"(163.1123, 7128.46)(181.1226, 21387.17)(182.1244, 2294.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(?-D-Glucosyloxy)benzoate","Annotations":"4-(?-D-Glucosyloxy)benzoate [ C13 H16 O8, overall=65.40, db=65.40, CAS ID=, KEGG ID=C03993, METLIN ID=64012 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(?-D-Glucosyloxy)benzoate","Ionization mode":"+","Mass":"300.0867","Retention Time":"1.617","Score":"65.4","KEGG ID":"C03993","MS1 Composite Spectrum":"(301.0916, 2412.24)(318.1208, 14577.09)(319.1249, 2377.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid","Annotations":"4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid [ C13 H19 N O4, overall=77.92, db=77.92, CAS ID=72570-70-8, METLIN ID=1354 ]","CAS Number":"72570-70-8","ChEBI ID":"","Compound Name":"4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid","Ionization mode":"+","Mass":"275.1123","Retention Time":"1.0345","Score":"77.92","KEGG ID":"","MS1 Composite Spectrum":"(276.1196, 48358.78)(277.1257, 6722.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +3.225","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol [ C10 H15 N3 O2, overall=64.66, db=64.66, CAS ID=76014-81-8, KEGG ID=C19574, METLIN ID=73239 ]","CAS Number":"76014-81-8","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +3.225","Ionization mode":"+","Mass":"226.1417","Retention Time":"3.225","Score":"64.66","KEGG ID":"C19574","MS1 Composite Spectrum":"(227.149, 8122.7)(228.1527, 1779.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=47.54, db=47.54, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ]","CAS Number":"85352-99-4","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol","Ionization mode":"+","Mass":"225.1118","Retention Time":"1.0875","Score":"47.54","KEGG ID":"C19603","MS1 Composite Spectrum":"(248.0998, 2719.45)(226.1211, 1977.16)(243.1453, 14087.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.622","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=49.20, db=49.20, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ]","CAS Number":"85352-99-4","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.622","Ionization mode":"+","Mass":"225.1123","Retention Time":"1.622","Score":"49.2","KEGG ID":"C19603","MS1 Composite Spectrum":"(226.1196, 16027.21)(227.114, 4586.1)(243.1439, 7156.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4,4-Difluoropregn-5-ene-3,20-dione","Annotations":"4,4-Difluoropregn-5-ene-3,20-dione [ C21 H28 F2 O2, overall=79.21, db=79.21, KEGG ID=C15152, METLIN ID=70642 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4-Difluoropregn-5-ene-3,20-dione","Ionization mode":"+","Mass":"350.2048","Retention Time":"0.9295","Score":"79.21","KEGG ID":"C15152","MS1 Composite Spectrum":"(351.2121, 11689.56)(352.2156, 2112.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 F2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4,4'-dihydroxy-3,5-dimethoxydihydrostilbene +3.1365","Annotations":"4,4'-dihydroxy-3,5-dimethoxydihydrostilbene [ C16 H18 O4, overall=58.77, db=58.77, Lipid ID=LMPK13090036, KEGG ID=C10256, METLIN ID=53263 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4'-dihydroxy-3,5-dimethoxydihydrostilbene +3.1365","Ionization mode":"+","Mass":"274.1172","Retention Time":"3.1365","Score":"58.77","KEGG ID":"C10256","MS1 Composite Spectrum":"(297.1058, 4106.6)(275.1247, 6474.4)(276.1377, 1735.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O4","Frequency":"2","HMP ID":"","LMP ID":"LMPK13090036"},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.4855001","Annotations":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=82.91, db=82.91, CAS ID=64603-91-4, KEGG ID=C13693, METLIN ID=69640 ]","CAS Number":"64603-91-4","ChEBI ID":"","Compound Name":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.4855001","Ionization mode":"+","Mass":"140.0587","Retention Time":"1.4855001","Score":"82.91","KEGG ID":"C13693","MS1 Composite Spectrum":"(141.0658, 2996.86)(158.0927, 13433.81)(159.0966, 1245.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol -1.346","Annotations":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=87.21, db=87.21, CAS ID=64603-91-4, KEGG ID=C13693, METLIN ID=69640 ]","CAS Number":"64603-91-4","ChEBI ID":"","Compound Name":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol -1.346","Ionization mode":"-","Mass":"140.0585","Retention Time":"1.346","Score":"87.21","KEGG ID":"C13693","MS1 Composite Spectrum":"(139.0512, 35269.58)(140.0547, 2572.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside","Annotations":"4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside [ C25 H30 O11, overall=39.51, db=39.51, Lipid ID=LMPK12120280, METLIN ID=52083 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside","Ionization mode":"+","Mass":"524.1876","Retention Time":"3.3865","Score":"39.51","KEGG ID":"","MS1 Composite Spectrum":"(507.184, 4637.17)(525.1976, 3956.76)(526.2022, 1419.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O11","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120280"},{"Metabolite":"4,7-dioxo-octanoic acid +6.0295","Annotations":"4,7-dioxo-octanoic acid [ C8 H12 O4, overall=45.28, db=45.28, Lipid ID=LMFA01060156, METLIN ID=74790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7-dioxo-octanoic acid +6.0295","Ionization mode":"+","Mass":"172.0744","Retention Time":"6.0295","Score":"45.28","KEGG ID":"","MS1 Composite Spectrum":"(155.0721, 1965.78)(173.0815, 3275.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060156"},{"Metabolite":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.843","Annotations":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=70.56, db=70.56, CAS ID=219583-10-5, METLIN ID=3057 ]","CAS Number":"219583-10-5","ChEBI ID":"","Compound Name":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.843","Ionization mode":"+","Mass":"480.1827","Retention Time":"3.843","Score":"70.56","KEGG ID":"","MS1 Composite Spectrum":"(481.1899, 9709.29)(482.1931, 2309.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N3 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"403.695@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"403.695@0.893","Ionization mode":"-","Mass":"403.695","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(852.3831, 5711.14)(853.3839, 3581.32)(854.3804, 6647.67)(855.3816, 3017.73)(856.3774, 4464.5)(402.6878, 13463.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"415.4919@6.569","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"415.4919@6.569","Ionization mode":"+","Mass":"415.4919","Retention 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Spectrum":"(902.5227, 2267.09)(420.7495, 3600.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"437.7757@5.8385","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"437.7757@5.8385","Ionization mode":"+","Mass":"437.7757","Retention Time":"5.8385","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(438.783, 152556.06)(439.7862, 10489.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"457.7801@6.255","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"457.7801@6.255","Ionization mode":"+","Mass":"457.7801","Retention Time":"6.255","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(458.7876, 2272.17)(916.5668, 8860.83)(917.5701, 4150.31)(918.5778, 1409.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"464.7808@5.979","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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4703.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"479.6259@0.8935","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"479.6259@0.8935","Ionization mode":"-","Mass":"479.6259","Retention Time":"0.8935","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1018.2547, 2782.0)(1004.2527, 3607.4)(1005.265, 1960.06)(1006.2574, 2668.41)(478.618, 6612.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"495.6796@0.896","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"495.6796@0.896","Ionization mode":"+","Mass":"495.6796","Retention Time":"0.896","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(518.6684, 4410.29)(496.6858, 6205.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-nitrophenol","Annotations":"4-Amino-2-nitrophenol [ C6 H6 N2 O3, overall=27.54, db=27.54, CAS ID=119-34-6, KEGG ID=C19323, METLIN ID=73033 ]","CAS Number":"119-34-6","ChEBI ID":"","Compound Name":"4-Amino-2-nitrophenol","Ionization mode":"+","Mass":"154.0359","Retention Time":"0.91550004","Score":"27.54","KEGG ID":"C19323","MS1 Composite Spectrum":"(177.0254, 5372.7)(155.043, 14830.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-nitrotoluene +1.0895","Annotations":"4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=45.37, db=45.37, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ]","CAS Number":"119-32-4","ChEBI ID":"","Compound Name":"4-Amino-2-nitrotoluene +1.0895","Ionization mode":"+","Mass":"152.0596","Retention Time":"1.0895","Score":"45.37","KEGG ID":"C18320","MS1 Composite Spectrum":"(153.0669, 10753.35)(154.0788, 1618.64)(170.0922, 2172.06)(322.1499, 4624.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-nitrotoluene +1.7255001","Annotations":"4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=87.09, db=87.09, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ]","CAS Number":"119-32-4","ChEBI ID":"","Compound Name":"4-Amino-2-nitrotoluene +1.7255001","Ionization mode":"+","Mass":"152.0589","Retention Time":"1.7255001","Score":"87.09","KEGG ID":"C18320","MS1 Composite Spectrum":"(153.0661, 40052.14)(154.0685, 3614.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Bromophenylthiourea","Annotations":"4-Bromophenylthiourea [ C7 H7 Br N2 S, overall=57.94, db=57.94, CAS ID=2646-30-2, KEGG ID=C14644, METLIN ID=70227 ]","CAS Number":"2646-30-2","ChEBI ID":"","Compound Name":"4-Bromophenylthiourea","Ionization mode":"-","Mass":"289.9719","Retention Time":"1.8445001","Score":"57.94","KEGG ID":"C14644","MS1 Composite Spectrum":"(288.9658, 7948.73)(289.9681, 1380.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Br N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol -1.379","Annotations":"4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol [ C15 H14 Cl N, overall=6.40, db=6.40, KEGG ID=C15045, METLIN ID=70539 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol -1.379","Ionization mode":"-","Mass":"243.0793","Retention Time":"1.379","Score":"6.4","KEGG ID":"C15045","MS1 Composite Spectrum":"(485.1495, 3297.94)(486.1494, 1111.87)(531.1571, 760.57)(242.0738, 1800.42)(288.0753, 1433.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 Cl N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Desmethylpapaverine","Annotations":"4'-Desmethylpapaverine [ C19 H19 N O4, overall=46.91, db=46.91, CAS ID=18813-60-0, METLIN ID=1703 ]","CAS Number":"18813-60-0","ChEBI ID":"","Compound Name":"4'-Desmethylpapaverine","Ionization mode":"+","Mass":"325.132","Retention Time":"1.6215","Score":"46.91","KEGG ID":"","MS1 Composite Spectrum":"(326.1394, 2726.13)(343.1657, 3253.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +1.395","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=47.62, db=47.62, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +1.395","Ionization mode":"+","Mass":"208.1214","Retention Time":"1.395","Score":"47.62","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1273, 2027.1)(226.155, 13497.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Guanidino-1-butanol +1.0315001","Annotations":"4-Guanidino-1-butanol [ C5 H13 N3 O, overall=21.50, db=21.50, KEGG ID=C17146, METLIN ID=71589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Guanidino-1-butanol +1.0315001","Ionization mode":"+","Mass":"114.0775","Retention Time":"1.0315001","Score":"21.5","KEGG ID":"C17146","MS1 Composite Spectrum":"(137.0691, 2049.91)(115.0863, 9243.79)(132.1107, 15910.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol +1.6229999","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=54.11, db=54.11, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +1.6229999","Ionization mode":"+","Mass":"230.1285","Retention Time":"1.6229999","Score":"54.11","KEGG ID":"C14236","MS1 Composite Spectrum":"(253.1199, 3580.68)(231.1373, 4953.0)(232.1349, 1411.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol +13.2355","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=74.67, db=74.67, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +13.2355","Ionization mode":"+","Mass":"208.1472","Retention Time":"13.2355","Score":"74.67","KEGG ID":"C14236","MS1 Composite Spectrum":"(209.1518, 2143.18)(226.1813, 19565.76)(227.1846, 3912.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol +7.8545","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=69.51, db=69.51, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +7.8545","Ionization mode":"+","Mass":"225.1738","Retention Time":"7.8545","Score":"69.51","KEGG ID":"C14236","MS1 Composite Spectrum":"(226.181, 18482.73)(227.1776, 3796.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone +5.0705","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=96.89, db=96.89, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone +5.0705","Ionization mode":"+","Mass":"161.0484","Retention Time":"5.0705","Score":"96.89","KEGG ID":"C16716","MS1 Composite Spectrum":"(184.0374, 27855.47)(185.0409, 3245.73)(345.0851, 4109.21)(162.0557, 402800.6)(163.0586, 43399.77)(164.0614, 3509.57)(323.1031, 21463.98)(324.107, 4915.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -5.068","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=99.75, db=99.75, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -5.068","Ionization mode":"-","Mass":"161.0477","Retention Time":"5.068","Score":"99.75","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.0404, 129499.23)(161.0435, 14359.42)(162.0461, 1282.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyphenyl-4-hydroxybenzoate","Annotations":"4-Hydroxyphenyl-4-hydroxybenzoate [ C13 H10 O4, overall=52.81, db=52.81, KEGG ID=C18216, METLIN ID=72076 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxyphenyl-4-hydroxybenzoate","Ionization mode":"+","Mass":"247.0872","Retention Time":"3.2085","Score":"52.81","KEGG ID":"C18216","MS1 Composite Spectrum":"(248.0945, 12031.7)(249.0919, 3494.68)(250.0958, 5722.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyphenyllactic acid +1.2379999","Annotations":"4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=66.00, db=66.00, CAS ID=6482-98-0, METLIN ID=34515 ]","CAS Number":"6482-98-0","ChEBI ID":"","Compound Name":"4-Hydroxyphenyllactic acid +1.2379999","Ionization mode":"+","Mass":"182.0588","Retention Time":"1.2379999","Score":"66","KEGG ID":"","MS1 Composite Spectrum":"(205.0482, 3378.4)(200.0929, 17630.5)(201.0931, 2991.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyphenyllactic acid +3.3095","Annotations":"4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=80.17, db=80.17, CAS ID=6482-98-0, METLIN ID=34515 ]","CAS Number":"6482-98-0","ChEBI ID":"","Compound Name":"4-Hydroxyphenyllactic acid +3.3095","Ionization mode":"+","Mass":"182.0585","Retention Time":"3.3095","Score":"80.17","KEGG ID":"","MS1 Composite Spectrum":"(183.0652, 1978.19)(200.0924, 25656.39)(201.0959, 3653.82)(382.1516, 1914.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxytrimethoprim +4.059","Annotations":"4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=79.16, db=79.16, CAS ID=21253-58-7, METLIN ID=2962 ]","CAS Number":"21253-58-7","ChEBI ID":"","Compound Name":"4'-Hydroxytrimethoprim +4.059","Ionization mode":"+","Mass":"276.1214","Retention Time":"4.059","Score":"79.16","KEGG ID":"","MS1 Composite Spectrum":"(299.1104, 8472.63)(300.1155, 1443.7)(294.1559, 4350.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Ketocyclophosphamide","Annotations":"4-Ketocyclophosphamide [ C7 H13 Cl2 N2 O3 P, overall=67.49, db=67.49, CAS ID=27046-19-1, KEGG ID=C07644, METLIN ID=631 ]","CAS Number":"27046-19-1","ChEBI ID":"","Compound Name":"4-Ketocyclophosphamide","Ionization mode":"-","Mass":"334.0258","Retention Time":"5.1785","Score":"67.49","KEGG ID":"C07644","MS1 Composite Spectrum":"(333.0185, 11303.07)(334.0217, 2090.08)(335.0173, 3871.93)(336.0191, 577.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 Cl2 N2 O3 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Methoxychalcone","Annotations":"4'-Methoxychalcone [ C16 H14 O2, overall=38.83, db=38.83, Lipid ID=LMPK12120188, METLIN ID=51992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-Methoxychalcone","Ionization mode":"+","Mass":"238.0984","Retention Time":"1.3399999","Score":"38.83","KEGG ID":"","MS1 Composite Spectrum":"(239.104, 3625.23)(240.1047, 878.22)(256.1317, 15287.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 O2","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120188"},{"Metabolite":"4-Methylaminobutyrate +1.337","Annotations":"4-Methylaminobutyrate [ C5 H11 N O2, overall=86.32, db=86.32, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ]","CAS Number":"1119-48-8","ChEBI ID":"","Compound Name":"4-Methylaminobutyrate +1.337","Ionization mode":"+","Mass":"117.079","Retention Time":"1.337","Score":"86.32","KEGG ID":"C15987","MS1 Composite Spectrum":"(118.0863, 16334.99)(119.0892, 1308.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylbenzyl alcohol","Annotations":"4-Methylbenzyl alcohol [ C8 H10 O, overall=47.33, db=47.33, CAS ID=589-18-4, KEGG ID=C06757, METLIN ID=66525 ]","CAS Number":"589-18-4","ChEBI ID":"","Compound Name":"4-Methylbenzyl alcohol","Ionization mode":"+","Mass":"122.0734","Retention Time":"6.1665","Score":"47.33","KEGG ID":"C06757","MS1 Composite Spectrum":"(123.0809, 1284.69)(140.1072, 6065.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.955","Annotations":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=62.12, db=62.12, Lipid ID=LMPK12050012, METLIN ID=47535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.955","Ionization mode":"-","Mass":"644.2287","Retention Time":"6.955","Score":"62.12","KEGG ID":"","MS1 Composite Spectrum":"(643.2199, 1192.21)(689.227, 7218.11)(690.2304, 2961.77)(691.239, 1570.59)(692.2358, 226.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H36 O11","Frequency":"2","HMP ID":"","LMP ID":"LMPK12050012"},{"Metabolite":"4-oxo capric acid","Annotations":"4-oxo capric acid [ C10 H18 O3, overall=53.04, db=53.04, Lipid ID=LMFA01060029, METLIN ID=35723 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-oxo capric acid","Ionization mode":"+","Mass":"186.1261","Retention Time":"6.2165003","Score":"53.04","KEGG ID":"","MS1 Composite Spectrum":"(169.1228, 1604.17)(187.1336, 4867.09)(188.1347, 1776.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060029"},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone +5.483","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=75.71, db=75.71, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ]","CAS Number":"76014-80-7","ChEBI ID":"","Compound Name":"4-Oxo-1-(3-pyridyl)-1-butanone +5.483","Ionization mode":"+","Mass":"163.0639","Retention Time":"5.483","Score":"75.71","KEGG ID":"C19567","MS1 Composite Spectrum":"(186.053, 5539.61)(164.0711, 51848.2)(165.0769, 6237.13)(327.1412, 2018.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Pentenoic acid, 3-oxo- -3.197","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=47.08, db=47.08, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo- -3.197","Ionization mode":"-","Mass":"114.0323","Retention Time":"3.197","Score":"47.08","KEGG ID":"","MS1 Composite Spectrum":"(227.0594, 713.33)(287.0764, 796.14)(273.06, 719.21)(113.0247, 2566.33)(173.0473, 1838.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Phenethylphenol +3.257","Annotations":"4-Phenethylphenol [ C14 H14 O, overall=44.93, db=44.93, CAS ID=6335-83-7, KEGG ID=C14340, METLIN ID=69978 ]","CAS Number":"6335-83-7","ChEBI ID":"","Compound Name":"4-Phenethylphenol +3.257","Ionization mode":"+","Mass":"198.1016","Retention Time":"3.257","Score":"44.93","KEGG ID":"C14340","MS1 Composite Spectrum":"(221.0918, 1852.42)(199.1089, 13061.04)(200.1081, 2014.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Phosphopantothenoylcysteine","Annotations":"4-Phosphopantothenoylcysteine [ C12 H23 N2 O9 P S, overall=45.18, db=45.18, CAS ID=7196-09-0, KEGG ID=C04352, METLIN ID=58022, HMP ID=HMDB01117 ]","CAS Number":"7196-09-0","ChEBI ID":"","Compound Name":"4-Phosphopantothenoylcysteine","Ionization mode":"-","Mass":"402.083","Retention Time":"6.2174997","Score":"45.18","KEGG ID":"C04352","MS1 Composite Spectrum":"(401.0757, 3436.09)(402.0797, 844.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N2 O9 P S","Frequency":"2","HMP ID":"HMDB01117","LMP ID":""},{"Metabolite":"4-Prenylresveratrol +1.6265","Annotations":"4-Prenylresveratrol [ C19 H20 O3, overall=42.60, db=42.60, Lipid ID=LMPK13090014, KEGG ID=C10285, METLIN ID=53242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Prenylresveratrol +1.6265","Ionization mode":"+","Mass":"296.1393","Retention Time":"1.6265","Score":"42.6","KEGG ID":"C10285","MS1 Composite Spectrum":"(279.1339, 2458.7)(297.1473, 6435.43)(314.1775, 4252.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O3","Frequency":"2","HMP ID":"","LMP ID":"LMPK13090014"},{"Metabolite":"4-Sulfobenzaldehyde -4.4275","Annotations":"4-Sulfobenzaldehyde [ C7 H6 O4 S, overall=94.93, db=94.93, KEGG ID=C06679, METLIN ID=66490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzaldehyde -4.4275","Ionization mode":"-","Mass":"246.0195","Retention Time":"4.4275","Score":"94.93","KEGG ID":"C06679","MS1 Composite Spectrum":"(245.0122, 8957.83)(246.0155, 1185.5)(247.013, 718.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4Z-tetradecenoic acid +10.4495","Annotations":"4Z-tetradecenoic acid [ C14 H26 O2, overall=83.15, db=83.15, METLIN ID=34912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4Z-tetradecenoic acid +10.4495","Ionization mode":"+","Mass":"226.194","Retention Time":"10.4495","Score":"83.15","KEGG ID":"","MS1 Composite Spectrum":"(209.1907, 33092.91)(210.1937, 6006.95)(227.2013, 3713.72)(244.2271, 2361.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin","Annotations":"5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin [ C15 H12 N2 O4, overall=97.25, db=97.25, CAS ID=35531-90-9, METLIN ID=1855 ]","CAS Number":"35531-90-9","ChEBI ID":"","Compound Name":"5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin","Ionization mode":"+","Mass":"301.1067","Retention Time":"5.0285","Score":"97.25","KEGG ID":"","MS1 Composite Spectrum":"(302.1139, 50940.18)(303.1174, 9686.16)(304.1211, 2002.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone","Annotations":"5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone [ C17 H12 O7, overall=84.43, db=84.43, Lipid ID=LMPK12050368, METLIN ID=47872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone","Ionization mode":"-","Mass":"328.0584","Retention Time":"4.5315","Score":"84.43","KEGG ID":"","MS1 Composite Spectrum":"(327.0511, 6881.45)(328.0544, 1147.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H12 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12050368"},{"Metabolite":"5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide","Annotations":"5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide [ C23 H20 O13, overall=80.38, db=80.38, Lipid ID=LMPK12112850, METLIN ID=51262 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide","Ionization mode":"-","Mass":"504.0896","Retention Time":"3.2625","Score":"80.38","KEGG ID":"","MS1 Composite Spectrum":"(503.0824, 28328.93)(504.0846, 7875.01)(505.0823, 3332.13)(506.0835, 563.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H20 O13","Frequency":"2","HMP ID":"","LMP ID":"LMPK12112850"},{"Metabolite":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone","Annotations":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone [ C18 H18 O8, overall=35.52, db=35.52, Lipid ID=LMPK12140637, METLIN ID=53114 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone","Ionization mode":"+","Mass":"362.1015","Retention Time":"4.3535","Score":"35.52","KEGG ID":"","MS1 Composite Spectrum":"(385.0899, 1776.24)(380.1356, 4341.91)(381.1435, 1594.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140637"},{"Metabolite":"5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone","Annotations":"5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone [ C18 H16 O9, overall=62.65, db=62.65, Lipid ID=LMPK12113051, METLIN ID=51463 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone","Ionization mode":"-","Mass":"376.0772","Retention Time":"5.6035","Score":"62.65","KEGG ID":"","MS1 Composite Spectrum":"(375.0696, 2775.75)(376.0717, 615.12)(421.076, 1286.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O9","Frequency":"2","HMP ID":"","LMP ID":"LMPK12113051"},{"Metabolite":"503.0168@5.032","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"503.0168@5.032","Ionization mode":"-","Mass":"503.0168","Retention Time":"5.032","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(502.0095, 1373.47)(503.0125, 766.76)(504.0071, 1270.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"507.6334@0.89199996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"507.6334@0.89199996","Ionization mode":"-","Mass":"507.6334","Retention Time":"0.89199996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1014.2615, 2896.05)(1015.2594, 2427.3)(1016.2622, 2913.77)(1017.2505, 1990.29)(506.6261, 21465.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"510.8237@6.4","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"510.8237@6.4","Ionization mode":"+","Mass":"510.8237","Retention Time":"6.4","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(511.8309, 14685.83)(512.8323, 1917.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"511.6271@0.89049995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"511.6271@0.89049995","Ionization mode":"-","Mass":"511.6271","Retention Time":"0.89049995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1022.2463, 3037.32)(1023.2405, 2434.14)(1024.2454, 3818.07)(510.6199, 3903.43)(511.6183, 2179.94)(512.6162, 2143.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"513.6266@0.89199996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"513.6266@0.89199996","Ionization mode":"-","Mass":"513.6266","Retention Time":"0.89199996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1026.2491, 3093.14)(1027.2375, 2172.96)(1028.2478, 2901.77)(1029.2483, 1855.55)(1030.2448, 3458.08)(512.616, 2211.0)(513.6146, 1121.72)(514.6125, 5407.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"513.6668@0.8855","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"513.6668@0.8855","Ionization mode":"-","Mass":"513.6668","Retention Time":"0.8855","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(512.6595, 11928.23)(513.651, 1227.47)(514.6561, 9551.27)(515.647, 1312.07)(516.651, 3802.2)(517.6457, 1135.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"515.664@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"515.664@0.89","Ionization mode":"-","Mass":"515.664","Retention Time":"0.89","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1076.3088, 635.92)(514.6567, 8667.86)(515.6474, 1108.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"535.587@0.89049995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"535.587@0.89049995","Ionization mode":"-","Mass":"535.587","Retention Time":"0.89049995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1130.1818, 1605.01)(1131.1735, 1469.06)(534.5812, 4331.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"535.7212@0.884","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"535.7212@0.884","Ionization mode":"-","Mass":"535.7212","Retention Time":"0.884","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(534.7136, 6414.68)(535.7209, 1757.7)(536.7091, 2502.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"549.2135@7.7635","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"549.2135@7.7635","Ionization mode":"-","Mass":"549.2135","Retention Time":"7.7635","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(548.2062, 2122.0)(549.2073, 1566.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"550.6245@14.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"550.6245@14.893","Ionization mode":"+","Mass":"550.6245","Retention Time":"14.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(551.6317, 4984.78)(552.6352, 2085.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"553.6921@0.8815","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"553.6921@0.8815","Ionization mode":"-","Mass":"553.6921","Retention Time":"0.8815","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(552.6801, 1501.0)(612.7063, 6333.68)(534.6681, 3114.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"554.6063@0.89849997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"554.6063@0.89849997","Ionization mode":"+","Mass":"554.6063","Retention Time":"0.89849997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1132.1969, 4244.25)(572.6413, 6696.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"561.598@0.896","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"561.598@0.896","Ionization mode":"-","Mass":"561.598","Retention Time":"0.896","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(560.5907, 50248.93)(561.5924, 2539.73)(562.5879, 42030.48)(563.5916, 1282.47)(564.5846, 23959.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"573.6228@0.88600004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"573.6228@0.88600004","Ionization mode":"-","Mass":"573.6228","Retention Time":"0.88600004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(572.6147, 10017.18)(573.6065, 1523.9)(574.6079, 6811.17)(575.5973, 1082.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"575.5742@0.89250004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"575.5742@0.89250004","Ionization mode":"-","Mass":"575.5742","Retention Time":"0.89250004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(574.567, 21769.76)(575.5739, 914.05)(576.564, 33099.39)(577.5654, 1199.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"591.6941@6.2415","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"591.6941@6.2415","Ionization mode":"+","Mass":"591.6941","Retention Time":"6.2415","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(592.7014, 12477.12)(593.7027, 1292.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"592.0078@5.026","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"592.0078@5.026","Ionization mode":"-","Mass":"592.0078","Retention Time":"5.026","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(591.0005, 1528.19)(592.019, 856.66)(592.9996, 1505.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"592.5738@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"592.5738@0.893","Ionization mode":"-","Mass":"592.5738","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1184.1499, 1695.53)(1185.1486, 1092.65)(591.5665, 11041.82)(592.5636, 7897.91)(593.5662, 4233.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"596.8499@6.0214996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"596.8499@6.0214996","Ionization mode":"+","Mass":"596.8499","Retention Time":"6.0214996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(597.8571, 6044.07)(598.8601, 1740.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Acetoxypalisadin B -5.033","Annotations":"5-Acetoxypalisadin B [ C16 H24 Br2 O3, overall=67.27, db=67.27, METLIN ID=65388 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Acetoxypalisadin B -5.033","Ionization mode":"-","Mass":"468.015","Retention Time":"5.033","Score":"67.27","KEGG ID":"","MS1 Composite Spectrum":"(467.0077, 3515.01)(468.0099, 1410.21)(469.0051, 2903.55)(470.0079, 703.93)(471.0128, 1409.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 Br2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Acetylamino-6-formylamino-3-methyluracil","Annotations":"5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, overall=83.44, db=83.44, KEGG ID=C16365, METLIN ID=61973, HMP ID=HMDB11105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Acetylamino-6-formylamino-3-methyluracil","Ionization mode":"-","Mass":"226.0702","Retention Time":"2.2195","Score":"83.44","KEGG ID":"C16365","MS1 Composite Spectrum":"(225.0629, 10193.24)(226.0666, 1275.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 O4","Frequency":"2","HMP ID":"HMDB11105","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate -6.5284996","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=91.93, db=91.93, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -6.5284996","Ionization mode":"-","Mass":"370.1801","Retention Time":"6.5284996","Score":"91.93","KEGG ID":"","MS1 Composite Spectrum":"(369.1728, 9112.68)(370.1767, 1796.83)(371.1722, 905.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5a-Dihydrotestosterone sulfate -7.764","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=70.33, db=70.33, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -7.764","Ionization mode":"-","Mass":"370.1802","Retention Time":"7.764","Score":"70.33","KEGG ID":"","MS1 Composite Spectrum":"(369.1728, 5548.03)(370.1756, 1621.81)(371.1743, 1382.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one +3.7805","Annotations":"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one [ C7 H10 O4, overall=43.48, db=43.48, KEGG ID=C04815, METLIN ID=66262 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one +3.7805","Ionization mode":"+","Mass":"158.0587","Retention Time":"3.7805","Score":"43.48","KEGG ID":"C04815","MS1 Composite Spectrum":"(181.048, 5172.45)(159.0659, 4568.58)(176.0917, 1774.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5'-Deoxy-5'-fluoroadenosine +3.047","Annotations":"5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=50.89, db=50.89, KEGG ID=C19766, METLIN ID=73343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5'-Deoxy-5'-fluoroadenosine +3.047","Ionization mode":"+","Mass":"269.0928","Retention Time":"3.047","Score":"50.89","KEGG ID":"C19766","MS1 Composite Spectrum":"(252.0897, 3063.51)(270.1022, 2768.38)(287.1259, 9035.04)(288.1181, 2141.87)(289.1328, 2471.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 F N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.6110001","Annotations":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=75.68, db=75.68, Lipid ID=LMFA01050262, METLIN ID=74626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.6110001","Ionization mode":"+","Mass":"142.0633","Retention Time":"1.6110001","Score":"75.68","KEGG ID":"","MS1 Composite Spectrum":"(143.0705, 16423.74)(144.0721, 2040.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050262"},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.1655002","Annotations":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=49.27, db=49.27, Lipid ID=LMFA01050262, METLIN ID=74626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.1655002","Ionization mode":"+","Mass":"142.0633","Retention Time":"3.1655002","Score":"49.27","KEGG ID":"","MS1 Composite Spectrum":"(143.0705, 12502.64)(144.0684, 2834.9)(160.0978, 1887.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050262"},{"Metabolite":"5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone","Annotations":"5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone [ C19 H16 O8, overall=77.58, db=77.58, Lipid ID=LMPK12113262, METLIN ID=51674 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone","Ionization mode":"-","Mass":"372.0831","Retention Time":"5.5235","Score":"77.58","KEGG ID":"","MS1 Composite Spectrum":"(371.0759, 9849.57)(372.0787, 2097.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12113262"},{"Metabolite":"5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside","Annotations":"5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside [ C25 H30 O10, overall=63.21, db=63.21, Lipid ID=LMPK12140572, METLIN ID=53049 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside","Ionization mode":"-","Mass":"490.1873","Retention Time":"1.387","Score":"63.21","KEGG ID":"","MS1 Composite Spectrum":"(489.1798, 4006.13)(490.1827, 1095.6)(535.1862, 1660.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O10","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140572"},{"Metabolite":"5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside","Annotations":"5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside [ C23 H26 O9, overall=54.08, db=54.08, Lipid ID=LMPK12140653, METLIN ID=53130 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside","Ionization mode":"-","Mass":"446.1618","Retention Time":"1.604","Score":"54.08","KEGG ID":"","MS1 Composite Spectrum":"(445.1546, 6289.19)(446.1572, 1413.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 O9","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140653"},{"Metabolite":"5-Hydroxycisapride","Annotations":"5-Hydroxycisapride [ C23 H29 Cl F N3 O5, overall=54.33, db=54.33, CAS ID=115626-79-4, METLIN ID=1779 ]","CAS Number":"115626-79-4","ChEBI ID":"","Compound Name":"5-Hydroxycisapride","Ionization mode":"-","Mass":"527.1842","Retention Time":"1.382","Score":"54.33","KEGG ID":"","MS1 Composite Spectrum":"(526.177, 5503.55)(527.1793, 1407.36)(528.1894, 1007.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 Cl F N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyectoine +3.1174998","Annotations":"5-Hydroxyectoine [ C6 H10 N2 O3, overall=45.72, db=45.72, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyectoine +3.1174998","Ionization mode":"+","Mass":"158.0702","Retention Time":"3.1174998","Score":"45.72","KEGG ID":"C16432","MS1 Composite Spectrum":"(181.0625, 2511.45)(159.077, 14087.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxymethyl-2-furaldehyde","Annotations":"5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=47.28, db=47.28, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ]","CAS Number":"67-47-0","ChEBI ID":"","Compound Name":"5-Hydroxymethyl-2-furaldehyde","Ionization mode":"+","Mass":"126.0319","Retention Time":"1.3975","Score":"47.28","KEGG ID":"C11101","MS1 Composite Spectrum":"(109.0287, 2235.53)(127.0392, 8844.49)(270.1011, 4643.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-L-Glutamyl-L-alanine","Annotations":"5-L-Glutamyl-L-alanine [ C8 H14 N2 O5, overall=47.34, db=47.34, CAS ID=5875-41-2, KEGG ID=C03740, METLIN ID=58376, HMP ID=HMDB06248 ]","CAS Number":"5875-41-2","ChEBI ID":"","Compound Name":"5-L-Glutamyl-L-alanine","Ionization mode":"+","Mass":"218.0905","Retention Time":"1.0680001","Score":"47.34","KEGG ID":"C03740","MS1 Composite Spectrum":"(201.0881, 3427.64)(219.0973, 4836.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O5","Frequency":"2","HMP ID":"HMDB06248","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde +1.401","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=43.91, db=43.91, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde +1.401","Ionization mode":"+","Mass":"128.048","Retention Time":"1.401","Score":"43.91","KEGG ID":"C11115","MS1 Composite Spectrum":"(111.0448, 3650.25)(129.0564, 3144.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde +11.018499","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=87.41, db=87.41, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde +11.018499","Ionization mode":"+","Mass":"110.0369","Retention Time":"11.018499","Score":"87.41","KEGG ID":"C11115","MS1 Composite Spectrum":"(111.0441, 25352.32)(112.0472, 1928.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde +3.8934999","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=63.13, db=63.13, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde +3.8934999","Ionization mode":"+","Mass":"110.0374","Retention Time":"3.8934999","Score":"63.13","KEGG ID":"C11115","MS1 Composite Spectrum":"(111.0442, 11973.46)(112.0456, 1906.61)(238.1092, 9394.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-methyl-7-methoxyisoflavone","Annotations":"5-methyl-7-methoxyisoflavone [ C17 H14 O3, overall=66.04, db=66.04, CAS ID=82517-12-2, METLIN ID=84979 ]","CAS Number":"82517-12-2","ChEBI ID":"","Compound Name":"5-methyl-7-methoxyisoflavone","Ionization mode":"+","Mass":"288.0784","Retention Time":"1.2555001","Score":"66.04","KEGG ID":"","MS1 Composite Spectrum":"(289.0857, 23355.32)(290.0894, 3267.79)(577.1609, 2765.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methylcytidine +1.05","Annotations":"5-Methylcytidine [ C10 H15 N3 O5, overall=45.39, db=45.39, CAS ID=2140-61-6, METLIN ID=5919, HMP ID=HMDB00982 ]","CAS Number":"2140-61-6","ChEBI ID":"","Compound Name":"5-Methylcytidine +1.05","Ionization mode":"+","Mass":"240.0751","Retention Time":"1.05","Score":"45.39","KEGG ID":"","MS1 Composite Spectrum":"(258.1092, 7403.1)(498.1788, 1809.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O5","Frequency":"2","HMP ID":"HMDB00982","LMP ID":""},{"Metabolite":"5-O-Feruloylquinic acid -0.9395","Annotations":"5-O-Feruloylquinic acid [ C17 H20 O9, overall=86.82, db=86.82, KEGG ID=C02572, METLIN ID=65790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-O-Feruloylquinic acid -0.9395","Ionization mode":"-","Mass":"368.1119","Retention Time":"0.9395","Score":"86.82","KEGG ID":"C02572","MS1 Composite Spectrum":"(367.1046, 46296.75)(368.1072, 5862.44)(369.1125, 1490.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Oxoavermectin ''1b'' aglycone","Annotations":"5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=59.60, db=59.60, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Oxoavermectin ''1b'' aglycone","Ionization mode":"-","Mass":"614.3062","Retention Time":"9.011999","Score":"59.6","KEGG ID":"C11962","MS1 Composite Spectrum":"(613.2989, 8277.98)(614.3028, 3321.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Phenyl-1,3-oxazinane-2,4-dione -3.8730001","Annotations":"5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=75.21, db=75.21, KEGG ID=C16596, METLIN ID=71253 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Phenyl-1,3-oxazinane-2,4-dione -3.8730001","Ionization mode":"-","Mass":"237.0639","Retention Time":"3.8730001","Score":"75.21","KEGG ID":"C16596","MS1 Composite Spectrum":"(236.0566, 4502.96)(237.063, 676.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol +1.349","Annotations":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol [ C12 H23 N O10, overall=53.13, db=53.13, KEGG ID=C15658, METLIN ID=62408, HMP ID=HMDB11668 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol +1.349","Ionization mode":"+","Mass":"341.1324","Retention Time":"1.349","Score":"53.13","KEGG ID":"C15658","MS1 Composite Spectrum":"(342.1415, 7552.34)(343.1518, 1911.01)(344.1408, 6851.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O10","Frequency":"2","HMP ID":"HMDB11668","LMP ID":""},{"Metabolite":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol -1.3840001","Annotations":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol [ C12 H23 N O10, overall=82.15, db=82.15, KEGG ID=C15658, METLIN ID=62408, HMP ID=HMDB11668 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol -1.3840001","Ionization mode":"-","Mass":"401.1536","Retention Time":"1.3840001","Score":"82.15","KEGG ID":"C15658","MS1 Composite Spectrum":"(400.1463, 9226.46)(401.1505, 1515.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O10","Frequency":"2","HMP ID":"HMDB11668","LMP ID":""},{"Metabolite":"6-(Isopropylthio)purine","Annotations":"6-(Isopropylthio)purine [ C8 H10 N4 S, overall=47.34, db=47.34, KEGG ID=C15347, METLIN ID=70820 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(Isopropylthio)purine","Ionization mode":"+","Mass":"194.0618","Retention Time":"1","Score":"47.34","KEGG ID":"C15347","MS1 Composite Spectrum":"(217.0516, 8930.51)(212.0943, 3895.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone","Annotations":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone [ C33 H46 O7, overall=55.37, db=55.37, CAS ID=, KEGG ID=C11961, METLIN ID=63702 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone","Ionization mode":"+","Mass":"571.3501","Retention Time":"6.5690002","Score":"55.37","KEGG ID":"C11961","MS1 Composite Spectrum":"(572.3574, 40878.68)(573.3557, 1615.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6?-Methylprednisolone Acetate","Annotations":"6?-Methylprednisolone Acetate [ C24 H32 O6, overall=68.58, db=68.58, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6?-Methylprednisolone Acetate","Ionization mode":"-","Mass":"416.2221","Retention Time":"6.4025","Score":"68.58","KEGG ID":"C08179","MS1 Composite Spectrum":"(415.2148, 4143.27)(416.2161, 1247.35)(475.2333, 2369.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6?-Naltrexol","Annotations":"6?-Naltrexol [ C20 H25 N O4, overall=64.75, db=64.75, CAS ID=49625-89-0, METLIN ID=1426 ]","CAS Number":"49625-89-0","ChEBI ID":"","Compound Name":"6?-Naltrexol","Ionization mode":"+","Mass":"365.1594","Retention Time":"3.783","Score":"64.75","KEGG ID":"","MS1 Composite Spectrum":"(366.1663, 6912.13)(367.173, 2168.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6?-Naltrexol +4.773","Annotations":"6?-Naltrexol [ C20 H25 N O4, overall=52.44, db=52.44, CAS ID=49625-89-0, METLIN ID=1426 ]","CAS Number":"49625-89-0","ChEBI ID":"","Compound Name":"6?-Naltrexol +4.773","Ionization mode":"+","Mass":"343.1819","Retention Time":"4.773","Score":"52.44","KEGG ID":"","MS1 Composite Spectrum":"(344.1892, 19622.46)(345.1926, 5375.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"601.7123@0.87950003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"601.7123@0.87950003","Ionization mode":"-","Mass":"601.7123","Retention Time":"0.87950003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(600.705, 14674.44)(601.7095, 1499.89)(602.7015, 8584.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"603.5706@0.889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"603.5706@0.889","Ionization mode":"-","Mass":"603.5706","Retention Time":"0.889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1206.1355, 1108.64)(1207.1243, 702.54)(602.571, 2866.8)(603.5768, 1503.66)(604.5615, 2335.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"605.7004@0.87950003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"605.7004@0.87950003","Ionization mode":"-","Mass":"605.7004","Retention Time":"0.87950003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(604.6963, 4077.5)(605.7091, 1391.88)(586.6813, 7270.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"607.7729@0.885","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"607.7729@0.885","Ionization mode":"+","Mass":"607.7729","Retention Time":"0.885","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(608.7802, 10747.66)(609.7722, 2960.11)(610.7738, 11408.31)(611.7775, 2767.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"621.6496@0.884","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"621.6496@0.884","Ionization mode":"-","Mass":"621.6496","Retention Time":"0.884","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(620.6435, 3256.8)(621.6495, 1321.08)(622.6256, 2926.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"625.5492@0.8935","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"625.5492@0.8935","Ionization mode":"-","Mass":"625.5492","Retention Time":"0.8935","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(624.5419, 6966.0)(625.539, 3573.09)(626.5379, 7216.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"627.7147@0.8775","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"627.7147@0.8775","Ionization mode":"-","Mass":"627.7147","Retention Time":"0.8775","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(626.7074, 9852.08)(627.7214, 1367.75)(628.6978, 5053.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"628.1883@13.596001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"628.1883@13.596001","Ionization mode":"+","Mass":"628.1883","Retention Time":"13.596001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(629.1956, 4488.28)(630.1937, 3314.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"628.7645@6.9385","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"628.7645@6.9385","Ionization mode":"+","Mass":"628.7645","Retention Time":"6.9385","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(629.7717, 7634.78)(630.7766, 3872.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"629.7174@6.708","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"629.7174@6.708","Ionization mode":"+","Mass":"629.7174","Retention Time":"6.708","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(630.7247, 34675.78)(631.7267, 2845.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"653.5025@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"653.5025@0.893","Ionization mode":"-","Mass":"653.5025","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1351.9991, 2062.56)(652.4955, 10287.15)(653.5137, 1691.86)(654.4975, 7086.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"659.6693@0.88","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"659.6693@0.88","Ionization mode":"-","Mass":"659.6693","Retention Time":"0.88","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1378.364, 616.66)(658.662, 8421.56)(659.649, 1331.56)(660.6564, 4662.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"661.667@0.88","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"661.667@0.88","Ionization mode":"-","Mass":"661.667","Retention Time":"0.88","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(660.6598, 6835.22)(661.6647, 1685.34)(662.6591, 3280.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"669.6998@0.88","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"669.6998@0.88","Ionization mode":"-","Mass":"669.6998","Retention Time":"0.88","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(668.6925, 9473.0)(669.6848, 1853.46)(670.6835, 4943.19)(671.6944, 1900.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"671.6918@0.87950003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"671.6918@0.87950003","Ionization mode":"-","Mass":"671.6918","Retention Time":"0.87950003","Score":"","KEGG ID":"","MS1 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1861.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 F2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6alpha-Fluoropregn-4-ene-3,11,20-trione","Annotations":"6alpha-Fluoropregn-4-ene-3,11,20-trione [ C21 H27 F O3, overall=27.19, db=27.19, KEGG ID=C15327, METLIN ID=70800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6alpha-Fluoropregn-4-ene-3,11,20-trione","Ionization mode":"+","Mass":"346.1915","Retention Time":"5.7939997","Score":"27.19","KEGG ID":"C15327","MS1 Composite Spectrum":"(347.2005, 1869.89)(364.2253, 9955.37)(710.4171, 1880.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 F O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-C-Glucopyranosyl-8-C-arabinopyranosyltricin","Annotations":"6-C-Glucopyranosyl-8-C-arabinopyranosyltricin [ C28 H32 O16, overall=40.58, db=40.58, Lipid ID=LMPK12110855, METLIN ID=49283 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-C-Glucopyranosyl-8-C-arabinopyranosyltricin","Ionization 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overall=63.13, db=63.13, Lipid ID=LMPK12111188, METLIN ID=49613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Hydroxyluteolin 6-glucoside-3'-rhamnoside +10.426001","Ionization mode":"+","Mass":"627.177","Retention Time":"10.426001","Score":"63.13","KEGG ID":"","MS1 Composite Spectrum":"(628.1843, 6663.23)(629.1874, 1765.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O16","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111188"},{"Metabolite":"6-Hydroxymelatonin +3.1295","Annotations":"6-Hydroxymelatonin [ C13 H16 N2 O3, overall=55.69, db=55.69, CAS ID=2208-41-5, KEGG ID=C05643, METLIN ID=7013, HMP ID=HMDB04081 ]","CAS Number":"2208-41-5","ChEBI ID":"","Compound Name":"6-Hydroxymelatonin +3.1295","Ionization mode":"+","Mass":"248.1167","Retention Time":"3.1295","Score":"55.69","KEGG ID":"C05643","MS1 Composite Spectrum":"(249.124, 6595.25)(250.1284, 2169.0)(266.1509, 2305.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O3","Frequency":"2","HMP 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]","CAS Number":"50-66-8","ChEBI ID":"","Compound Name":"6-Methylmercaptopurine -4.1535","Ionization mode":"-","Mass":"212.0351","Retention Time":"4.1535","Score":"81","KEGG ID":"C16614","MS1 Composite Spectrum":"(211.0278, 23647.05)(212.0314, 1746.38)(213.0247, 1785.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-Oxocineole","Annotations":"6-Oxocineole [ C10 H16 O2, overall=54.98, db=54.98, KEGG ID=C00848, METLIN ID=41067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Oxocineole","Ionization mode":"+","Mass":"168.1151","Retention Time":"5.2735","Score":"54.98","KEGG ID":"C00848","MS1 Composite Spectrum":"(151.1107, 3819.91)(152.1137, 1188.62)(169.1228, 10047.75)(170.1211, 2373.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-piperazin-1-yl-Isoquinoline","Annotations":"6-piperazin-1-yl-Isoquinoline [ C13 H15 N3, overall=69.96, db=69.96, CAS ID=936643-77-5, METLIN ID=45047 ]","CAS Number":"936643-77-5","ChEBI ID":"","Compound Name":"6-piperazin-1-yl-Isoquinoline","Ionization mode":"+","Mass":"230.1526","Retention Time":"10.577499","Score":"69.96","KEGG ID":"","MS1 Composite Spectrum":"(231.1601, 5383.08)(232.1615, 1294.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6Z,11Z-octadecadienoic acid +12.1915","Annotations":"6Z,11Z-octadecadienoic acid [ C18 H32 O2, overall=63.19, db=63.19, METLIN ID=34995 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6Z,11Z-octadecadienoic acid +12.1915","Ionization mode":"+","Mass":"280.2408","Retention Time":"12.1915","Score":"63.19","KEGG ID":"","MS1 Composite Spectrum":"(281.248, 8036.56)(282.2514, 2862.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6Z-hexadecenoic acid","Annotations":"6Z-hexadecenoic acid [ C16 H30 O2, overall=67.98, db=67.98, METLIN ID=34931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6Z-hexadecenoic acid","Ionization mode":"+","Mass":"254.2256","Retention Time":"11.3015","Score":"67.98","KEGG ID":"","MS1 Composite Spectrum":"(255.2329, 5876.48)(256.2348, 1566.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-(3-Methylbut-2-enyl)-L-tryptophan","Annotations":"7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=45.02, db=45.02, KEGG ID=C19767, METLIN ID=73344 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-(3-Methylbut-2-enyl)-L-tryptophan","Ionization mode":"+","Mass":"272.1531","Retention Time":"7.3995","Score":"45.02","KEGG ID":"C19767","MS1 Composite Spectrum":"(273.1604, 6547.87)(274.1665, 2726.57)(545.3132, 4547.71)(546.3177, 1928.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7,8-Dihydro-14-hydroxynormorphine +6.394","Annotations":"7,8-Dihydro-14-hydroxynormorphine [ C16 H19 N O4, overall=72.67, db=72.67, CAS ID=58477-92-2, METLIN ID=1401 ]","CAS Number":"58477-92-2","ChEBI ID":"","Compound Name":"7,8-Dihydro-14-hydroxynormorphine +6.394","Ionization mode":"+","Mass":"306.1582","Retention Time":"6.394","Score":"72.67","KEGG ID":"","MS1 Composite Spectrum":"(307.1655, 7953.16)(308.1715, 1991.22)(309.1627, 628.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid","Annotations":"7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid [ C22 H32 O4, overall=65.29, db=65.29, Lipid ID=LMFA01020290, METLIN ID=45769 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid","Ionization mode":"+","Mass":"360.2285","Retention Time":"9.6675","Score":"65.29","KEGG ID":"","MS1 Composite Spectrum":"(361.2358, 5442.88)(362.2429, 1749.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01020290"},{"Metabolite":"701.4785@0.892","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"701.4785@0.892","Ionization mode":"-","Mass":"701.4785","Retention Time":"0.892","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(700.4712, 4038.36)(701.4696, 2902.19)(702.4676, 3937.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"705.4928@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"705.4928@0.891","Ionization mode":"-","Mass":"705.4928","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1409.9729, 1043.97)(704.4796, 3318.63)(705.4835, 2114.83)(706.4739, 3308.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"713.4673@0.8915","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"713.4673@0.8915","Ionization mode":"-","Mass":"713.4673","Retention Time":"0.8915","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1471.9285, 752.03)(712.456, 4197.43)(713.4764, 2599.47)(714.4675, 3199.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"717.6285@0.88","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"717.6285@0.88","Ionization mode":"-","Mass":"717.6285","Retention Time":"0.88","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(716.6212, 6547.15)(717.6193, 2050.42)(718.6206, 4753.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"719.6253@0.88199997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"719.6253@0.88199997","Ionization mode":"-","Mass":"719.6253","Retention Time":"0.88199997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(718.618, 2925.69)(719.6132, 1501.21)(720.5945, 2313.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"72.0766@0.84","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"72.0766@0.84","Ionization mode":"+","Mass":"72.0766","Retention Time":"0.84","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(73.0839, 2364.68)(90.1105, 2531.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"724.5651@10.5945","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"724.5651@10.5945","Ionization mode":"-","Mass":"724.5651","Retention Time":"10.5945","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(723.557, 1387.77)(724.5607, 1047.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"736.7707@6.5785","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"736.7707@6.5785","Ionization mode":"+","Mass":"736.7707","Retention Time":"6.5785","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(737.778, 7371.6)(738.7832, 2546.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"773.5884@0.88049996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"773.5884@0.88049996","Ionization mode":"-","Mass":"773.5884","Retention Time":"0.88049996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(772.5811, 2401.0)(773.5708, 2079.02)(774.5817, 3516.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"776.4375@0.8925","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"776.4375@0.8925","Ionization mode":"-","Mass":"776.4375","Retention Time":"0.8925","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(775.4305, 4241.86)(776.4418, 3518.73)(777.4454, 2352.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"777.5853@0.882","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"777.5853@0.882","Ionization mode":"-","Mass":"777.5853","Retention Time":"0.882","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(776.5781, 2698.94)(777.5722, 2117.14)(778.5694, 2246.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"784.4478@0.90250003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"784.4478@0.90250003","Ionization mode":"+","Mass":"784.4478","Retention Time":"0.90250003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(807.4355, 6566.25)(808.457, 5177.92)(809.4353, 7690.1)(802.4899, 5621.79)(803.5088, 1967.51)(804.4784, 5856.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Cyano-7-deazaguanine","Annotations":"7-Cyano-7-deazaguanine [ C7 H5 N5 O, overall=46.83, db=46.83, KEGG ID=C15996, METLIN ID=71122 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Cyano-7-deazaguanine","Ionization mode":"+","Mass":"175.049","Retention Time":"1.331","Score":"46.83","KEGG ID":"C15996","MS1 Composite Spectrum":"(158.0452, 3866.98)(198.0388, 1567.77)(176.0563, 16193.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 N5 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7H-Dibenzo[c,g]carbazole","Annotations":"7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=47.07, db=47.07, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ]","CAS Number":"194-59-2","ChEBI ID":"","Compound Name":"7H-Dibenzo[c,g]carbazole","Ionization mode":"+","Mass":"125.0381","Retention Time":"1.399","Score":"47.07","KEGG ID":"C19221","MS1 Composite Spectrum":"(143.071, 9963.13)(268.1117, 10457.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H13 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2781.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid -3.263","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=99.81, db=99.81, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid -3.263","Ionization mode":"-","Mass":"144.0788","Retention Time":"3.263","Score":"99.81","KEGG ID":"C16590","MS1 Composite Spectrum":"(287.1546, 965.66)(143.0715, 209596.1)(144.0747, 15717.66)(145.0763, 2017.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid -7.0975","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=90.80, db=90.80, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -7.0975","Ionization mode":"-","Mass":"488.2427","Retention Time":"7.0975","Score":"90.8","KEGG 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Spectrum":"(848.3613, 4913.54)(849.3658, 2725.41)(850.3828, 3935.7)(851.3696, 1808.99)(852.3746, 3867.04)(853.3705, 1664.61)(854.3726, 3728.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"857.3722@0.89049995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"857.3722@0.89049995","Ionization mode":"-","Mass":"857.3722","Retention Time":"0.89049995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(856.3649, 4023.93)(857.3645, 2657.91)(858.3507, 3112.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"875.3576@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"875.3576@0.891","Ionization mode":"-","Mass":"875.3576","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(874.3504, 2008.07)(875.3524, 1138.49)(876.3558, 2042.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"878.3559@0.8915","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"878.3559@0.8915","Ionization mode":"-","Mass":"878.3559","Retention Time":"0.8915","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(877.3486, 2405.85)(878.3526, 2783.49)(879.3456, 2337.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"885.3592@0.8885","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"885.3592@0.8885","Ionization mode":"-","Mass":"885.3592","Retention Time":"0.8885","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(884.358, 3037.95)(885.3594, 2421.18)(886.366, 3017.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"887.3473@0.89049995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"887.3473@0.89049995","Ionization mode":"-","Mass":"887.3473","Retention Time":"0.89049995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(886.3423, 3142.49)(887.3475, 2311.95)(888.3368, 3314.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"89.0519@5.262","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"89.0519@5.262","Ionization mode":"+","Mass":"89.0519","Retention Time":"5.262","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(107.0854, 5483.0)(196.1379, 2021.8)(179.1071, 1113.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"8E-Heptadecenedioic acid +11.581","Annotations":"8E-Heptadecenedioic acid [ C17 H30 O4, overall=42.25, db=42.25, Lipid ID=LMFA01170053, METLIN ID=74925 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8E-Heptadecenedioic acid +11.581","Ionization mode":"+","Mass":"298.2159","Retention Time":"11.581","Score":"42.25","KEGG ID":"","MS1 Composite Spectrum":"(321.2049, 2853.92)(316.25, 2173.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170053"},{"Metabolite":"8-hydroxy caprylic acid +3.854","Annotations":"8-hydroxy caprylic acid [ C8 H16 O3, overall=48.57, db=48.57, Lipid ID=LMFA01050023, METLIN ID=35405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-hydroxy caprylic acid +3.854","Ionization mode":"+","Mass":"160.1105","Retention Time":"3.854","Score":"48.57","KEGG ID":"","MS1 Composite Spectrum":"(183.1009, 2243.94)(161.1178, 5312.31)(162.123, 1960.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050023"},{"Metabolite":"8-hydroxy caprylic acid +4.2195","Annotations":"8-hydroxy caprylic acid [ C8 H16 O3, overall=38.51, db=38.51, Lipid ID=LMFA01050023, METLIN ID=35405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-hydroxy caprylic acid +4.2195","Ionization mode":"+","Mass":"160.1107","Retention Time":"4.2195","Score":"38.51","KEGG ID":"","MS1 Composite Spectrum":"(183.1005, 4096.15)(161.1177, 2990.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050023"},{"Metabolite":"8-Methoxykynurenate","Annotations":"8-Methoxykynurenate [ C11 H9 N O4, overall=72.27, db=72.27, CAS ID=, KEGG ID=C05830, METLIN ID=63556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Methoxykynurenate","Ionization mode":"+","Mass":"219.054","Retention Time":"1.6240001","Score":"72.27","KEGG ID":"C05830","MS1 Composite Spectrum":"(220.0613, 9722.54)(221.0675, 990.01)(237.0884, 2878.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"8Z-heptadecenoic acid -13.0085","Annotations":"8Z-heptadecenoic acid [ C17 H32 O2, overall=60.43, db=60.43, METLIN ID=34952 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8Z-heptadecenoic acid -13.0085","Ionization mode":"-","Mass":"268.2394","Retention Time":"13.0085","Score":"60.43","KEGG ID":"","MS1 Composite Spectrum":"(267.2321, 3158.83)(268.2358, 1133.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9,10-Dihydrokadsurenone","Annotations":"9,10-Dihydrokadsurenone [ C21 H26 O5, overall=44.16, db=44.16, KEGG ID=C11053, METLIN ID=68798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-Dihydrokadsurenone","Ionization mode":"+","Mass":"358.1786","Retention Time":"3.4155","Score":"44.16","KEGG ID":"C11053","MS1 Composite Spectrum":"(341.1784, 1501.63)(359.1842, 3031.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid","Annotations":"9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid [ C18 H34 O6, overall=62.12, db=62.12, Lipid ID=LMFA01050123, METLIN ID=74513 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid","Ionization mode":"+","Mass":"368.2175","Retention Time":"10.016","Score":"62.12","KEGG ID":"","MS1 Composite Spectrum":"(369.2248, 5142.13)(370.2287, 1926.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050123"},{"Metabolite":"9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid +13.754","Annotations":"9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid [ C18 H34 O6, overall=57.21, db=57.21, Lipid ID=LMFA01050123, METLIN ID=74513 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid +13.754","Ionization mode":"+","Mass":"368.2192","Retention Time":"13.754","Score":"57.21","KEGG ID":"","MS1 Composite Spectrum":"(369.2247, 3406.78)(370.2297, 1485.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050123"},{"Metabolite":"9,10-Epoxy-18-hydroxystearate","Annotations":"9,10-Epoxy-18-hydroxystearate [ C18 H34 O4, overall=82.31, db=82.31, KEGG ID=C19620, METLIN ID=73267 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-Epoxy-18-hydroxystearate","Ionization mode":"-","Mass":"314.2448","Retention Time":"10.1055","Score":"82.31","KEGG ID":"C19620","MS1 Composite Spectrum":"(313.2375, 9787.61)(314.2407, 2003.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9,12-dioxo-dodecanoic acid -5.3245","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=81.26, db=81.26, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid -5.3245","Ionization mode":"-","Mass":"228.1357","Retention Time":"5.3245","Score":"81.26","KEGG ID":"","MS1 Composite Spectrum":"(227.1285, 10829.2)(228.1318, 1908.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"9,13-dihydroxy-12-ethoxy-10-octadecenoic acid","Annotations":"9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [ C20 H38 O5, overall=71.79, db=71.79, METLIN ID=35499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,13-dihydroxy-12-ethoxy-10-octadecenoic acid","Ionization mode":"-","Mass":"404.2758","Retention Time":"7.733","Score":"71.79","KEGG ID":"","MS1 Composite Spectrum":"(403.2686, 6096.75)(404.2721, 1723.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9,13-dihydroxy-12-ethoxy-10-octadecenoic acid +10.48","Annotations":"9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [ C20 H38 O5, overall=80.01, db=80.01, METLIN ID=35499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,13-dihydroxy-12-ethoxy-10-octadecenoic acid +10.48","Ionization 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ID":"","MS1 Composite Spectrum":"(904.3437, 2480.14)(905.3372, 1724.41)(906.3349, 2686.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"907.3389@0.8915","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"907.3389@0.8915","Ionization mode":"-","Mass":"907.3389","Retention Time":"0.8915","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(906.3316, 2952.22)(907.3256, 1730.51)(908.3302, 2928.48)(909.3356, 1398.5)(910.3342, 3321.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"920.3697@3.966","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"920.3697@3.966","Ionization mode":"+","Mass":"920.3697","Retention Time":"3.966","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(921.377, 2623.44)(922.3839, 2012.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"923.3397@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"923.3397@0.89","Ionization mode":"-","Mass":"923.3397","Retention Time":"0.89","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(922.3325, 2687.87)(923.3289, 1357.2)(924.327, 3213.85)(925.3263, 1692.41)(926.3191, 3987.61)(927.3231, 1870.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"929.3288@0.89199996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"929.3288@0.89199996","Ionization mode":"-","Mass":"929.3288","Retention Time":"0.89199996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(928.3215, 3063.58)(929.3244, 1936.77)(930.3278, 2575.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"935.3129@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"935.3129@0.89","Ionization mode":"-","Mass":"935.3129","Retention 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1581.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"96.0952@10.6165","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"96.0952@10.6165","Ionization mode":"+","Mass":"96.0952","Retention Time":"10.6165","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(119.0856, 1974.43)(215.1797, 3147.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"966.5796@6.377","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"966.5796@6.377","Ionization mode":"+","Mass":"966.5796","Retention Time":"6.377","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(967.5869, 2828.8)(968.5874, 2588.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"967.008@0.80050004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"967.008@0.80050004","Ionization mode":"-","Mass":"967.008","Retention 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Spectrum":"(977.8137, 2806.0)(978.8143, 2434.73)(979.8287, 2074.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"980.8211@0.89049995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"980.8211@0.89049995","Ionization mode":"-","Mass":"980.8211","Retention Time":"0.89049995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(979.8138, 1851.39)(980.8227, 1989.95)(981.809, 2190.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"982.8086@0.89049995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"982.8086@0.89049995","Ionization mode":"-","Mass":"982.8086","Retention Time":"0.89049995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(981.8013, 1871.45)(982.7965, 1450.48)(983.7944, 1577.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"997.2936@0.89","Annotations":"","CAS 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2002.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=47.55, db=47.55, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid","Ionization mode":"+","Mass":"321.2511","Retention Time":"9.8015","Score":"47.55","KEGG ID":"","MS1 Composite Spectrum":"(304.2481, 3752.63)(322.2566, 2876.33)(323.2578, 1359.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"9-hydroxy-hexadecan-1,16-dioic acid +8.031","Annotations":"9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=82.44, db=82.44, Lipid ID=LMFA01170057, METLIN ID=74927 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-hexadecan-1,16-dioic acid +8.031","Ionization 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F N4 O3, overall=79.94, db=79.94, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone -7.875","Ionization mode":"-","Mass":"486.2275","Retention Time":"7.875","Score":"79.94","KEGG ID":"","MS1 Composite Spectrum":"(485.2202, 4755.96)(486.2232, 1166.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid +10.6075","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=63.80, db=63.80, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid +10.6075","Ionization mode":"+","Mass":"332.258","Retention Time":"10.6075","Score":"63.8","KEGG ID":"","MS1 Composite Spectrum":"(355.2481, 3907.5)(356.2545, 1863.12)(350.2898, 4139.71)(351.2936, 1480.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"2","HMP ID":"","LMP 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Composite Spectrum":"(329.2328, 6007.03)(330.2357, 1199.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9Z,11-Dodecadien-1-ol +10.6035","Annotations":"9Z,11-Dodecadien-1-ol [ C12 H22 O, overall=46.28, db=46.28, Lipid ID=LMFA05000157, METLIN ID=46108 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9Z,11-Dodecadien-1-ol +10.6035","Ionization mode":"+","Mass":"182.1674","Retention Time":"10.6035","Score":"46.28","KEGG ID":"","MS1 Composite Spectrum":"(183.1735, 1409.24)(200.2014, 2787.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000157"},{"Metabolite":"Acalyphin","Annotations":"Acalyphin [ C14 H20 N2 O9, overall=69.85, db=69.85, CAS ID=81861-72-5, KEGG ID=C08324, METLIN ID=66904 ]","CAS Number":"81861-72-5","ChEBI ID":"","Compound Name":"Acalyphin","Ionization mode":"-","Mass":"406.122","Retention Time":"1.6394999","Score":"69.85","KEGG ID":"C08324","MS1 Composite Spectrum":"(405.1147, 3881.18)(406.1166, 687.91)(407.1252, 606.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acarbose (M8) +1.3975","Annotations":"Acarbose (M8) [ C12 H23 N O9, overall=63.17, db=63.17, CAS ID=, METLIN ID=766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acarbose (M8) +1.3975","Ionization mode":"+","Mass":"325.1378","Retention Time":"1.3975","Score":"63.17","KEGG ID":"","MS1 Composite Spectrum":"(308.1331, 1895.95)(326.1455, 3715.58)(327.1452, 1386.68)(328.1509, 1477.75)(343.1686, 2627.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acebutolol +4.1730003","Annotations":"Acebutolol [ C18 H28 N2 O4, overall=60.25, db=60.25, CAS ID=37517-30-9, KEGG ID=C06803, METLIN ID=405 ]","CAS Number":"37517-30-9","ChEBI ID":"","Compound Name":"Acebutolol +4.1730003","Ionization 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+0.839","Ionization mode":"+","Mass":"180.0218","Retention Time":"0.839","Score":"61.03","KEGG ID":"","MS1 Composite Spectrum":"(181.0291, 13018.86)(182.0316, 1566.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acetone cyanohydrin -1.3870001","Annotations":"Acetone cyanohydrin [ C4 H7 N O, overall=47.62, db=47.62, CAS ID=75-86-5, KEGG ID=C02659, METLIN ID=63623 ]","CAS Number":"75-86-5","ChEBI ID":"","Compound Name":"Acetone cyanohydrin -1.3870001","Ionization mode":"-","Mass":"85.0531","Retention Time":"1.3870001","Score":"47.62","KEGG ID":"C02659","MS1 Composite Spectrum":"(229.1183, 841.56)(84.0455, 2727.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid","Annotations":"Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid [ C17 H28 O2, overall=72.80, db=72.80, Lipid ID=LMFA01030482, METLIN ID=74139 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid","Ionization mode":"+","Mass":"286.1898","Retention Time":"4.2525","Score":"72.8","KEGG ID":"","MS1 Composite Spectrum":"(287.1971, 7139.88)(288.2016, 1838.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030482"},{"Metabolite":"Acetylpyruvate -1.3829999","Annotations":"Acetylpyruvate [ C5 H6 O4, overall=47.16, db=47.16, KEGG ID=C02132, METLIN ID=65719 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylpyruvate -1.3829999","Ionization mode":"-","Mass":"130.0269","Retention Time":"1.3829999","Score":"47.16","KEGG ID":"C02132","MS1 Composite Spectrum":"(129.0196, 4700.85)(189.0407, 2161.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acremoauxin A +4.6759996","Annotations":"Acremoauxin A [ C16 H21 N O6, overall=24.18, db=24.18, CAS ID=125537-93-1, KEGG ID=C08468, METLIN ID=67000 ]","CAS Number":"125537-93-1","ChEBI ID":"","Compound Name":"Acremoauxin A +4.6759996","Ionization mode":"+","Mass":"323.1399","Retention Time":"4.6759996","Score":"24.18","KEGG ID":"C08468","MS1 Composite Spectrum":"(346.1261, 2093.32)(324.1473, 3126.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +1.6259999","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=46.54, db=46.54, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +1.6259999","Ionization mode":"+","Mass":"251.116","Retention Time":"1.6259999","Score":"46.54","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1189, 2529.97)(269.1501, 4844.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +3.5585","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=97.63, db=97.63, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +3.5585","Ionization mode":"+","Mass":"251.1165","Retention Time":"3.5585","Score":"97.63","KEGG ID":"C01657","MS1 Composite Spectrum":"(274.1051, 3851.99)(252.1238, 1065205.4)(253.127, 152931.6)(254.1293, 19873.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Aflatoxin B1exo-8,9-epoxide-GSH","Annotations":"Aflatoxin B1exo-8,9-epoxide-GSH [ C27 H29 N3 O13 S, overall=54.01, db=54.01, Lipid ID=LMPK10000005, KEGG ID=C11278, METLIN ID=41053 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Aflatoxin B1exo-8,9-epoxide-GSH","Ionization mode":"+","Mass":"635.1405","Retention Time":"6.791","Score":"54.01","KEGG ID":"C11278","MS1 Composite Spectrum":"(636.1478, 21771.04)(637.1485, 1326.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 N3 O13 S","Frequency":"2","HMP ID":"","LMP ID":"LMPK10000005"},{"Metabolite":"AFMK","Annotations":"AFMK [ C13 H16 N2 O4, overall=84.79, db=84.79, CAS ID=52450-38-1, KEGG ID=C05642, METLIN ID=44788 ]","CAS Number":"52450-38-1","ChEBI ID":"","Compound Name":"AFMK","Ionization mode":"-","Mass":"264.1104","Retention Time":"4.677","Score":"84.79","KEGG ID":"C05642","MS1 Composite Spectrum":"(263.1031, 11455.15)(264.1067, 1569.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"AG-183","Annotations":"AG-183 [ C13 H8 N4 O3, overall=75.42, db=75.42, CAS ID=122520-90-5, METLIN ID=45250 ]","CAS Number":"122520-90-5","ChEBI ID":"","Compound Name":"AG-183","Ionization mode":"+","Mass":"290.0425","Retention Time":"3.0904999","Score":"75.42","KEGG ID":"","MS1 Composite Spectrum":"(291.0497, 13665.48)(292.0532, 1842.53)(293.053, 1581.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"AG-99","Annotations":"AG-99 [ C10 H8 N2 O3, overall=60.40, db=60.40, CAS ID=122520-85-8, METLIN ID=45248 ]","CAS Number":"122520-85-8","ChEBI ID":"","Compound Name":"AG-99","Ionization mode":"+","Mass":"221.0816","Retention Time":"3.994","Score":"60.4","KEGG ID":"","MS1 Composite Spectrum":"(222.0888, 19239.81)(223.0927, 3887.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Agaritine","Annotations":"Agaritine [ C12 H17 N3 O4, overall=36.08, db=36.08, CAS ID=2757-90-6, KEGG ID=C01550, METLIN ID=65610 ]","CAS Number":"2757-90-6","ChEBI ID":"","Compound Name":"Agaritine","Ionization mode":"+","Mass":"284.1482","Retention Time":"1.0005","Score":"36.08","KEGG ID":"C01550","MS1 Composite Spectrum":"(285.1555, 7620.06)(286.1467, 2057.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Agecorynin D","Annotations":"Agecorynin D [ C19 H18 O9, overall=17.88, db=17.88, Lipid ID=LMPK12111500, METLIN ID=49922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Agecorynin D","Ionization mode":"+","Mass":"390.0985","Retention Time":"3.4229999","Score":"17.88","KEGG ID":"","MS1 Composite Spectrum":"(803.1879, 1253.09)(391.1065, 2251.43)(781.2017, 1697.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O9","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111500"},{"Metabolite":"Agomelatine +4.6025","Annotations":"Agomelatine [ C15 H17 N O2, overall=76.04, db=76.04, CAS ID=138112-76-2, METLIN ID=45489 ]","CAS Number":"138112-76-2","ChEBI ID":"","Compound Name":"Agomelatine +4.6025","Ionization mode":"+","Mass":"243.1266","Retention Time":"4.6025","Score":"76.04","KEGG ID":"","MS1 Composite Spectrum":"(244.1339, 11482.13)(245.1371, 2683.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"ajugalactone -7.16","Annotations":"ajugalactone [ C29 H40 O8, overall=69.60, db=69.60, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ajugalactone -7.16","Ionization mode":"-","Mass":"516.2742","Retention Time":"7.16","Score":"69.6","KEGG ID":"C08810","MS1 Composite Spectrum":"(515.267, 3830.79)(516.2706, 1283.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O8","Frequency":"2","HMP ID":"","LMP ID":"LMST01040152"},{"Metabolite":"ajugalactone -7.6295","Annotations":"ajugalactone [ C29 H40 O8, overall=63.78, db=63.78, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ajugalactone -7.6295","Ionization mode":"-","Mass":"516.2752","Retention Time":"7.6295","Score":"63.78","KEGG ID":"C08810","MS1 Composite Spectrum":"(515.2665, 3557.07)(516.2702, 1488.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O8","Frequency":"2","HMP ID":"","LMP ID":"LMST01040152"},{"Metabolite":"Akeboside Ste","Annotations":"Akeboside Ste [ C47 H76 O16, overall=60.26, db=60.26, KEGG ID=C17548, METLIN ID=71776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Akeboside Ste","Ionization mode":"+","Mass":"896.5179","Retention Time":"7.78","Score":"60.26","KEGG ID":"C17548","MS1 Composite Spectrum":"(897.5251, 5378.12)(898.5273, 3031.97)(899.5253, 2877.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H76 O16","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Akeboside Ste +9.078","Annotations":"Akeboside Ste [ C47 H76 O16, overall=67.42, db=67.42, KEGG ID=C17548, METLIN ID=71776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Akeboside Ste +9.078","Ionization mode":"+","Mass":"896.5155","Retention Time":"9.078","Score":"67.42","KEGG ID":"C17548","MS1 Composite Spectrum":"(897.5228, 18209.0)(898.5266, 9603.25)(899.5234, 7878.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H76 O16","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"AK-toxin I -6.929","Annotations":"AK-toxin I [ C23 H27 N O6, overall=66.36, db=66.36, CAS ID=85146-09-4, KEGG ID=C16787, METLIN ID=71341 ]","CAS Number":"85146-09-4","ChEBI ID":"","Compound Name":"AK-toxin I -6.929","Ionization mode":"-","Mass":"413.1859","Retention Time":"6.929","Score":"66.36","KEGG ID":"C16787","MS1 Composite Spectrum":"(412.1786, 18825.95)(413.183, 5547.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"AL 6598","Annotations":"AL 6598 [ C23 H39 Cl O5, overall=35.70, db=35.70, CAS ID=170291-06-2, METLIN ID=64825 ]","CAS Number":"170291-06-2","ChEBI ID":"","Compound Name":"AL 6598","Ionization mode":"+","Mass":"430.2486","Retention Time":"10.6075","Score":"35.7","KEGG ID":"","MS1 Composite Spectrum":"(431.2559, 7340.95)(432.2691, 2674.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H39 Cl O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Asn Val","Annotations":"Ala Asn Val [ C12 H22 N4 O5, overall=60.03, db=60.03, METLIN ID=17844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Asn Val","Ionization mode":"+","Mass":"302.1563","Retention Time":"5.8945","Score":"60.03","KEGG ID":"","MS1 Composite Spectrum":"(325.143, 2419.98)(303.1635, 25286.35)(304.1692, 4706.09)(320.1869, 1339.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala His His","Annotations":"Ala His His [ C15 H21 N7 O4, overall=16.28, db=16.28, METLIN ID=21240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala His His","Ionization mode":"+","Mass":"363.1619","Retention Time":"1.4","Score":"16.28","KEGG ID":"","MS1 Composite Spectrum":"(346.1598, 2447.58)(386.1493, 1452.6)(364.1686, 3641.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N7 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ile Ile","Annotations":"Ala Ile Ile [ C15 H29 N3 O4, overall=83.27, db=83.27, METLIN ID=18363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ile Ile","Ionization mode":"+","Mass":"315.2161","Retention Time":"4.5455","Score":"83.27","KEGG ID":"","MS1 Composite Spectrum":"(338.205, 4111.2)(316.2234, 15003.37)(317.2251, 2882.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Pro Val","Annotations":"Ala Pro Val [ C13 H23 N3 O4, overall=70.66, db=70.66, METLIN ID=20181 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Pro Val","Ionization mode":"+","Mass":"285.1699","Retention Time":"1.2715","Score":"70.66","KEGG ID":"","MS1 Composite Spectrum":"(286.1771, 10674.1)(287.1765, 2257.24)(303.2026, 5246.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Pro Val +3.966","Annotations":"Ala Pro Val [ C13 H23 N3 O4, overall=84.50, db=84.50, METLIN ID=20181 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Pro Val +3.966","Ionization mode":"+","Mass":"285.1696","Retention Time":"3.966","Score":"84.5","KEGG ID":"","MS1 Composite Spectrum":"(308.1589, 5365.88)(309.1515, 1088.98)(310.1494, 1710.21)(286.1769, 17297.6)(287.1793, 2678.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ser Val +1.6235","Annotations":"Ala Ser Val [ C11 H21 N3 O5, overall=45.57, db=45.57, METLIN ID=18575 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Val +1.6235","Ionization mode":"+","Mass":"297.1247","Retention Time":"1.6235","Score":"45.57","KEGG ID":"","MS1 Composite Spectrum":"(298.1366, 2803.6)(315.1595, 2339.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp +3.9575","Annotations":"Ala Trp [ C14 H17 N3 O3, overall=43.12, db=43.12, METLIN ID=23921 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp +3.9575","Ionization mode":"+","Mass":"292.1542","Retention Time":"3.9575","Score":"43.12","KEGG ID":"","MS1 Composite Spectrum":"(293.161, 7285.0)(294.1559, 2328.43)(295.1626, 1960.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp +4.1359997","Annotations":"Ala Trp [ C14 H17 N3 O3, overall=64.48, db=64.48, METLIN ID=23921 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp +4.1359997","Ionization mode":"+","Mass":"292.1545","Retention Time":"4.1359997","Score":"64.48","KEGG ID":"","MS1 Composite Spectrum":"(293.1618, 8123.73)(294.1617, 2139.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alanopine","Annotations":"Alanopine [ C6 H11 N O4, overall=85.76, db=85.76, KEGG ID=C03210, METLIN ID=65929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Alanopine","Ionization mode":"+","Mass":"161.0691","Retention Time":"0.98399997","Score":"85.76","KEGG ID":"C03210","MS1 Composite Spectrum":"(162.0764, 44465.28)(163.0799, 3853.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alanopine +1.402","Annotations":"Alanopine [ C6 H11 N O4, overall=47.54, db=47.54, KEGG ID=C03210, METLIN ID=65929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Alanopine +1.402","Ionization mode":"+","Mass":"161.0685","Retention Time":"1.402","Score":"47.54","KEGG ID":"C03210","MS1 Composite Spectrum":"(162.0762, 3768.13)(323.1421, 1772.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -7.8500004","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=66.41, db=66.41, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -7.8500004","Ionization mode":"-","Mass":"476.2726","Retention Time":"7.8500004","Score":"66.41","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2653, 2620.42)(476.2698, 884.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -9.0605","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=65.62, db=65.62, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -9.0605","Ionization mode":"-","Mass":"476.2735","Retention Time":"9.0605","Score":"65.62","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2662, 3008.42)(476.2688, 1136.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Allogibberic acid","Annotations":"Allogibberic acid [ C18 H20 O3, overall=43.19, db=43.19, CAS ID=427-79-2, KEGG ID=C09061, METLIN ID=67394 ]","CAS Number":"427-79-2","ChEBI ID":"","Compound Name":"Allogibberic acid","Ionization mode":"+","Mass":"284.1403","Retention Time":"1.625","Score":"43.19","KEGG ID":"C09061","MS1 Composite Spectrum":"(267.1351, 3200.68)(285.1474, 4609.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Allogibberic acid +3.2175002","Annotations":"Allogibberic acid [ C18 H20 O3, overall=50.28, db=50.28, CAS ID=427-79-2, KEGG ID=C09061, METLIN ID=67394 ]","CAS Number":"427-79-2","ChEBI ID":"","Compound Name":"Allogibberic acid +3.2175002","Ionization mode":"+","Mass":"284.14","Retention Time":"3.2175002","Score":"50.28","KEGG ID":"C09061","MS1 Composite Spectrum":"(267.1402, 2359.4)(285.1465, 6268.28)(286.1426, 1226.3)(302.1759, 1363.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Allosamidine -6.9235","Annotations":"Allosamidine [ C25 H42 N4 O14, overall=42.98, db=42.98, CAS ID=103782-08-7, KEGG ID=C05346, METLIN ID=66309 ]","CAS Number":"103782-08-7","ChEBI ID":"","Compound Name":"Allosamidine -6.9235","Ionization mode":"-","Mass":"682.2947","Retention Time":"6.9235","Score":"42.98","KEGG ID":"C05346","MS1 Composite Spectrum":"(681.2874, 2162.57)(682.2913, 989.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 N4 O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone","Annotations":"alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone [ C24 H28 O5, overall=82.85, db=82.85, Lipid ID=LMPK12120572, METLIN ID=52374 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone","Ionization mode":"+","Mass":"396.1936","Retention Time":"10.1465","Score":"82.85","KEGG ID":"","MS1 Composite Spectrum":"(397.2009, 11609.43)(398.2043, 2882.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120572"},{"Metabolite":"alpha,alpha-dimethylallylcyclolobin +1.6240001","Annotations":"alpha,alpha-dimethylallylcyclolobin [ C21 H24 O5, overall=42.48, db=42.48, Lipid ID=LMPK12080008, METLIN ID=48253 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha,alpha-dimethylallylcyclolobin +1.6240001","Ionization mode":"+","Mass":"356.1643","Retention Time":"1.6240001","Score":"42.48","KEGG ID":"","MS1 Composite Spectrum":"(357.171, 1914.82)(374.199, 1777.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12080008"},{"Metabolite":"alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol","Annotations":"alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol [ C9 H13 N3 O2, overall=94.59, db=94.59, KEGG ID=C19581, METLIN ID=73243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol","Ionization mode":"+","Mass":"212.1281","Retention Time":"3.2545","Score":"94.59","KEGG ID":"C19581","MS1 Composite Spectrum":"(213.1354, 133244.66)(214.1368, 15996.08)(215.1386, 3366.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Amylcinnamaldehyde +3.296","Annotations":"alpha-Amylcinnamaldehyde [ C14 H18 O, overall=84.80, db=84.80, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ]","CAS Number":"122-40-7","ChEBI ID":"","Compound Name":"alpha-Amylcinnamaldehyde +3.296","Ionization mode":"+","Mass":"224.1172","Retention Time":"3.296","Score":"84.8","KEGG ID":"C12288","MS1 Composite Spectrum":"(207.1142, 2127.52)(225.1245, 10569.02)(226.1275, 1804.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Amylcinnamaldehyde +5.6125","Annotations":"alpha-Amylcinnamaldehyde [ C14 H18 O, overall=83.52, db=83.52, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ]","CAS Number":"122-40-7","ChEBI ID":"","Compound Name":"alpha-Amylcinnamaldehyde +5.6125","Ionization mode":"+","Mass":"220.1472","Retention Time":"5.6125","Score":"83.52","KEGG ID":"C12288","MS1 Composite Spectrum":"(203.1439, 17088.57)(204.1476, 2576.34)(221.1544, 7140.24)(222.1518, 2434.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alpha-D-Fucose +1.1925","Annotations":"Alpha-D-Fucose [ C6 H12 O5, overall=37.76, db=37.76, CAS ID=3615-37-0, METLIN ID=24062 ]","CAS Number":"3615-37-0","ChEBI ID":"","Compound Name":"Alpha-D-Fucose +1.1925","Ionization mode":"+","Mass":"164.0694","Retention Time":"1.1925","Score":"37.76","KEGG ID":"","MS1 Composite Spectrum":"(187.0591, 5319.31)(351.1268, 1661.23)(165.0754, 3746.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-EMTBL","Annotations":"alpha-EMTBL [ C7 H12 O S, overall=76.90, db=76.90, CAS ID=103620-92-4, KEGG ID=C13720, METLIN ID=69658 ]","CAS Number":"103620-92-4","ChEBI ID":"","Compound Name":"alpha-EMTBL","Ionization mode":"+","Mass":"166.0422","Retention Time":"0.839","Score":"76.9","KEGG ID":"C13720","MS1 Composite Spectrum":"(167.0494, 30938.21)(168.0527, 2470.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alpha-N-Phenylacetyl-L-glutamine","Annotations":"Alpha-N-Phenylacetyl-L-glutamine [ C13 H16 N2 O4, overall=80.12, db=80.12, CAS ID=28047-15-6, KEGG ID=C04148, METLIN ID=58397, HMP ID=HMDB06344 ]","CAS Number":"28047-15-6","ChEBI ID":"","Compound Name":"Alpha-N-Phenylacetyl-L-glutamine","Ionization mode":"+","Mass":"264.1116","Retention Time":"4.693","Score":"80.12","KEGG ID":"C04148","MS1 Composite Spectrum":"(287.1011, 12328.93)(288.1042, 2033.82)(265.1188, 30525.81)(266.1233, 5370.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O4","Frequency":"2","HMP ID":"HMDB06344","LMP ID":""},{"Metabolite":"Alpinine","Annotations":"Alpinine [ C23 H29 N O6, overall=71.01, db=71.01, CAS ID=14028-90-1, KEGG ID=C09331, METLIN ID=67607 ]","CAS Number":"14028-90-1","ChEBI ID":"","Compound Name":"Alpinine","Ionization mode":"+","Mass":"432.2262","Retention Time":"10.002001","Score":"71.01","KEGG ID":"C09331","MS1 Composite Spectrum":"(433.2333, 4462.11)(434.2359, 1569.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Amino acid(Arg-) -0.916","Annotations":"Amino acid(Arg-) [ C6 H14 N4 O2, overall=84.21, db=84.21, KEGG ID=C02385, METLIN ID=63425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Amino acid(Arg-) -0.916","Ionization mode":"-","Mass":"174.1113","Retention Time":"0.916","Score":"84.21","KEGG ID":"C02385","MS1 Composite Spectrum":"(173.1043, 10982.3)(174.1074, 1179.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Aminofurantoin","Annotations":"Aminofurantoin [ C8 H8 N4 O3, overall=71.53, db=71.53, CAS ID=21997-21-7, METLIN ID=1577 ]","CAS Number":"21997-21-7","ChEBI ID":"","Compound Name":"Aminofurantoin","Ionization mode":"+","Mass":"208.0579","Retention Time":"1.5929999","Score":"71.53","KEGG ID":"","MS1 Composite Spectrum":"(209.0652, 21148.11)(210.0701, 2167.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Aminoparathion -1.6865","Annotations":"Aminoparathion [ C10 H16 N O3 P S, overall=76.04, db=76.04, CAS ID=3735-01-1, KEGG ID=C06605, METLIN ID=6284, HMP ID=HMDB01504 ]","CAS Number":"1/1/3735","ChEBI ID":"","Compound Name":"Aminoparathion -1.6865","Ionization mode":"-","Mass":"307.0644","Retention Time":"1.6865","Score":"76.04","KEGG ID":"C06605","MS1 Composite Spectrum":"(306.0571, 7861.75)(307.06, 1154.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N O3 P S","Frequency":"2","HMP ID":"HMDB01504","LMP ID":""},{"Metabolite":"Ammodendrine","Annotations":"Ammodendrine [ C12 H20 N2 O, overall=84.14, db=84.14, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ]","CAS Number":"494-15-5","ChEBI ID":"","Compound Name":"Ammodendrine","Ionization mode":"+","Mass":"230.1386","Retention Time":"3.093","Score":"84.14","KEGG ID":"C10125","MS1 Composite Spectrum":"(231.1459, 25247.99)(232.1493, 3419.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ammodendrine +2.118","Annotations":"Ammodendrine [ C12 H20 N2 O, overall=70.84, db=70.84, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ]","CAS Number":"494-15-5","ChEBI ID":"","Compound Name":"Ammodendrine +2.118","Ionization mode":"+","Mass":"230.1402","Retention Time":"2.118","Score":"70.84","KEGG ID":"C10125","MS1 Composite Spectrum":"(231.1455, 8185.21)(232.1473, 1492.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Amobarbital +1.6295","Annotations":"Amobarbital [ C11 H18 N2 O3, overall=47.62, db=47.62, CAS ID=57-43-2, KEGG ID=C07536, METLIN ID=66671 ]","CAS Number":"57-43-2","ChEBI ID":"","Compound Name":"Amobarbital +1.6295","Ionization mode":"+","Mass":"226.1318","Retention Time":"1.6295","Score":"47.62","KEGG ID":"C07536","MS1 Composite Spectrum":"(209.1295, 1391.43)(227.139, 3592.6)(244.1656, 1086.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Amoxapine","Annotations":"Amoxapine [ C17 H16 Cl N3 O, overall=54.73, db=54.73, CAS ID=14028-44-5, METLIN ID=982 ]","CAS Number":"14028-44-5","ChEBI ID":"","Compound Name":"Amoxapine","Ionization mode":"+","Mass":"330.125","Retention Time":"1.0675","Score":"54.73","KEGG ID":"","MS1 Composite Spectrum":"(331.1323, 8734.47)(332.1369, 3174.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 Cl N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"AM-toxin I","Annotations":"AM-toxin I [ C23 H31 N3 O6, overall=72.24, db=72.24, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ]","CAS Number":"53193-10-5","ChEBI ID":"","Compound Name":"AM-toxin I","Ionization mode":"+","Mass":"467.2045","Retention Time":"6.9605","Score":"72.24","KEGG ID":"C16786","MS1 Composite Spectrum":"(468.2118, 5689.02)(469.2153, 1814.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"AN-7","Annotations":"AN-7 [ C19 H34 N2 O2 S4, overall=76.32, db=76.32, METLIN ID=44919 ]","CAS Number":"","ChEBI ID":"","Compound Name":"AN-7","Ionization mode":"-","Mass":"510.1701","Retention Time":"1.6105","Score":"76.32","KEGG ID":"","MS1 Composite Spectrum":"(509.1628, 8053.66)(510.1662, 1831.46)(511.1609, 2894.4)(512.1645, 580.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H34 N2 O2 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anabasamine","Annotations":"Anabasamine [ C16 H19 N3, overall=46.25, db=46.25, CAS ID=20410-87-1, METLIN ID=44025 ]","CAS Number":"20410-87-1","ChEBI ID":"","Compound Name":"Anabasamine","Ionization mode":"-","Mass":"299.1625","Retention Time":"9.855","Score":"46.25","KEGG ID":"","MS1 Composite Spectrum":"(298.1552, 2812.13)(299.1541, 903.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anandamide (20:l, n-9) +13.1025","Annotations":"Anandamide (20:l, n-9) [ C22 H43 N O2, overall=47.27, db=47.27, Lipid ID=LMFA08040010, CAS ID=, METLIN ID=3722 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anandamide (20:l, n-9) +13.1025","Ionization mode":"+","Mass":"353.3296","Retention Time":"13.1025","Score":"47.27","KEGG ID":"","MS1 Composite Spectrum":"(376.3188, 2283.74)(354.337, 2718.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA08040010"},{"Metabolite":"Anandamide 0-phosphate","Annotations":"Anandamide 0-phosphate [ C22 H38 N O5 P, overall=68.07, db=68.07, Lipid ID=LMFA08020002, CAS ID=183323-26-4, KEGG ID=C19913, METLIN ID=36675 ]","CAS Number":"183323-26-4","ChEBI ID":"","Compound Name":"Anandamide 0-phosphate","Ionization mode":"+","Mass":"449.2316","Retention Time":"7.1870003","Score":"68.07","KEGG ID":"C19913","MS1 Composite Spectrum":"(450.2388, 9304.81)(451.2427, 3230.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 N O5 P","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020002"},{"Metabolite":"Anastrozole +1.395","Annotations":"Anastrozole [ C17 H19 N5, overall=47.14, db=47.14, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ]","CAS Number":"120511-73-1","ChEBI ID":"","Compound Name":"Anastrozole +1.395","Ionization mode":"+","Mass":"293.1638","Retention Time":"1.395","Score":"47.14","KEGG ID":"C08159","MS1 Composite Spectrum":"(316.1529, 5106.24)(294.1665, 2147.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anastrozole +4.371","Annotations":"Anastrozole [ C17 H19 N5, overall=67.72, db=67.72, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ]","CAS Number":"120511-73-1","ChEBI ID":"","Compound Name":"Anastrozole +4.371","Ionization mode":"+","Mass":"315.1478","Retention Time":"4.371","Score":"67.72","KEGG ID":"C08159","MS1 Composite Spectrum":"(316.155, 11206.3)(317.1561, 3200.0)(318.1509, 1291.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anastrozole +4.9919996","Annotations":"Anastrozole [ C17 H19 N5, overall=35.54, db=35.54, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ]","CAS Number":"120511-73-1","ChEBI ID":"","Compound Name":"Anastrozole +4.9919996","Ionization mode":"+","Mass":"310.1883","Retention Time":"4.9919996","Score":"35.54","KEGG ID":"C08159","MS1 Composite Spectrum":"(311.1956, 4291.32)(312.196, 1629.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anastrozole +5.6375","Annotations":"Anastrozole [ C17 H19 N5, overall=53.44, db=53.44, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ]","CAS Number":"120511-73-1","ChEBI ID":"","Compound Name":"Anastrozole +5.6375","Ionization mode":"+","Mass":"293.1633","Retention Time":"5.6375","Score":"53.44","KEGG ID":"C08159","MS1 Composite Spectrum":"(316.1528, 3358.97)(294.1705, 16398.63)(295.1689, 3932.28)(296.1637, 1434.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Androsta-1,4-dien-3,17-dione","Annotations":"Androsta-1,4-dien-3,17-dione [ C19 H24 O2, overall=74.55, db=74.55, CAS ID=897-06-3, METLIN ID=44529 ]","CAS Number":"897-06-3","ChEBI ID":"","Compound Name":"Androsta-1,4-dien-3,17-dione","Ionization mode":"+","Mass":"306.1583","Retention Time":"5.8710003","Score":"74.55","KEGG ID":"","MS1 Composite Spectrum":"(307.1656, 8688.48)(308.169, 2273.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Angolensic Acid, Methyl Ester +10.139999","Annotations":"Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=36.53, db=36.53, CAS ID=2629-14-3, METLIN ID=43664 ]","CAS Number":"2629-14-3","ChEBI ID":"","Compound Name":"Angolensic Acid, Methyl Ester +10.139999","Ionization mode":"+","Mass":"487.2572","Retention Time":"10.139999","Score":"36.53","KEGG ID":"","MS1 Composite Spectrum":"(488.2645, 4182.82)(489.2761, 2064.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anisole","Annotations":"Anisole [ C7 H8 O, overall=63.40, db=63.40, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ]","CAS Number":"100-66-3","ChEBI ID":"","Compound Name":"Anisole","Ionization mode":"-","Mass":"108.0577","Retention Time":"5.2965","Score":"63.4","KEGG ID":"C01403","MS1 Composite Spectrum":"(107.0504, 3529.7)(108.0541, 739.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anisole +1.286","Annotations":"Anisole [ C7 H8 O, overall=43.74, db=43.74, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ]","CAS Number":"100-66-3","ChEBI ID":"","Compound Name":"Anisole +1.286","Ionization mode":"+","Mass":"125.084","Retention Time":"1.286","Score":"43.74","KEGG ID":"C01403","MS1 Composite Spectrum":"(126.0921, 2758.53)(143.1181, 2717.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anisole -5.116","Annotations":"Anisole [ C7 H8 O, overall=85.53, db=85.53, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ]","CAS Number":"100-66-3","ChEBI ID":"","Compound Name":"Anisole -5.116","Ionization mode":"-","Mass":"108.0578","Retention Time":"5.116","Score":"85.53","KEGG ID":"C01403","MS1 Composite Spectrum":"(107.0505, 9680.49)(108.0526, 694.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ankorine","Annotations":"Ankorine [ C19 H29 N O4, overall=71.73, db=71.73, CAS ID=13849-54-2, KEGG ID=C09337, METLIN ID=64423 ]","CAS Number":"13849-54-2","ChEBI ID":"","Compound Name":"Ankorine","Ionization mode":"+","Mass":"335.2106","Retention Time":"7.473","Score":"71.73","KEGG ID":"C09337","MS1 Composite Spectrum":"(336.2179, 17608.02)(337.2223, 2503.7)(353.2456, 5050.14)(354.2497, 1760.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H29 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anthranilic acid +1.0825","Annotations":"Anthranilic acid [ C7 H7 N O2, overall=87.67, db=87.67, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ]","CAS Number":"118-92-3","ChEBI ID":"","Compound Name":"Anthranilic acid +1.0825","Ionization mode":"+","Mass":"137.0478","Retention Time":"1.0825","Score":"87.67","KEGG ID":"C00108","MS1 Composite Spectrum":"(138.0551, 44857.13)(139.0584, 3554.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Aprobarbital +4.5874996","Annotations":"Aprobarbital [ C10 H14 N2 O3, overall=69.89, db=69.89, CAS ID=77-02-1, KEGG ID=C07826, METLIN ID=66747 ]","CAS Number":"77-02-1","ChEBI ID":"","Compound Name":"Aprobarbital +4.5874996","Ionization mode":"+","Mass":"210.1014","Retention Time":"4.5874996","Score":"69.89","KEGG ID":"C07826","MS1 Composite Spectrum":"(233.0931, 2268.41)(211.1082, 17774.94)(212.1199, 2462.66)(213.1123, 1392.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Aragusteroketal","Annotations":"Aragusteroketal [ C31 H54 O4, overall=54.26, db=54.26, Lipid ID=LMST01110016, METLIN ID=84262 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Aragusteroketal","Ionization mode":"+","Mass":"512.38","Retention Time":"13.7165","Score":"54.26","KEGG ID":"","MS1 Composite Spectrum":"(513.3873, 5646.77)(514.3922, 1670.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H54 O4","Frequency":"2","HMP ID":"","LMP ID":"LMST01110016"},{"Metabolite":"Arbutin +4.6815","Annotations":"Arbutin [ C12 H16 O7, overall=43.76, db=43.76, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ]","CAS Number":"497-76-7","ChEBI ID":"","Compound Name":"Arbutin +4.6815","Ionization mode":"+","Mass":"272.0892","Retention Time":"4.6815","Score":"43.76","KEGG ID":"C06186","MS1 Composite Spectrum":"(295.0778, 5434.89)(273.0999, 1506.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arctiopicrin","Annotations":"Arctiopicrin [ C19 H26 O6, overall=66.28, db=66.28, CAS ID=19889-01-1, KEGG ID=C09297, METLIN ID=67583 ]","CAS Number":"19889-01-1","ChEBI ID":"","Compound Name":"Arctiopicrin","Ionization mode":"-","Mass":"396.1768","Retention Time":"5.3925","Score":"66.28","KEGG ID":"C09297","MS1 Composite Spectrum":"(395.1696, 3508.58)(396.1737, 1077.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Arg Thr +7.943","Annotations":"Arg Arg Thr [ C16 H33 N9 O5, overall=54.85, db=54.85, METLIN ID=22983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Arg Thr +7.943","Ionization mode":"+","Mass":"442.2536","Retention Time":"7.943","Score":"54.85","KEGG ID":"","MS1 Composite Spectrum":"(443.2604, 2387.06)(885.5124, 2947.22)(886.512, 1842.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N9 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Asn Arg","Annotations":"Arg Asn Arg [ C16 H32 N10 O5, overall=79.45, db=79.45, METLIN ID=21446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Asn Arg","Ionization mode":"+","Mass":"461.2836","Retention Time":"4.7555","Score":"79.45","KEGG ID":"","MS1 Composite Spectrum":"(462.2909, 8209.38)(463.2938, 1702.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 N10 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Cys Tyr","Annotations":"Arg Cys Tyr [ C18 H28 N6 O5 S, overall=73.80, db=73.80, METLIN ID=22837 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Cys Tyr","Ionization mode":"-","Mass":"500.2088","Retention Time":"3.3474998","Score":"73.8","KEGG ID":"","MS1 Composite Spectrum":"(499.2015, 8137.13)(500.2043, 1755.21)(501.204, 629.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N6 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Gly Arg","Annotations":"Arg Gly Arg [ C14 H29 N9 O4, overall=65.70, db=65.70, METLIN ID=19757 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Gly Arg","Ionization mode":"+","Mass":"387.2369","Retention Time":"4.65","Score":"65.7","KEGG ID":"","MS1 Composite Spectrum":"(388.2441, 18045.54)(389.247, 4093.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N9 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Leu +1.622","Annotations":"Arg Leu [ C12 H25 N5 O3, overall=82.67, db=82.67, METLIN ID=24022 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Leu +1.622","Ionization mode":"+","Mass":"287.1962","Retention Time":"1.622","Score":"82.67","KEGG ID":"","MS1 Composite Spectrum":"(310.1814, 1572.92)(288.2035, 31272.69)(289.2054, 5769.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Trp Ala","Annotations":"Arg Trp Ala [ C20 H29 N7 O4, overall=76.84, db=76.84, METLIN ID=16474 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Trp Ala","Ionization mode":"+","Mass":"453.2079","Retention Time":"11.62","Score":"76.84","KEGG ID":"","MS1 Composite Spectrum":"(454.2157, 8653.51)(455.2191, 1799.35)(907.4218, 7468.82)(908.4258, 4631.54)(909.4293, 1615.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N7 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Trp Met","Annotations":"Arg Trp Met [ C22 H33 N7 O4 S, overall=50.38, db=50.38, METLIN ID=23105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Trp Met","Ionization mode":"+","Mass":"491.2327","Retention Time":"6.114","Score":"50.38","KEGG ID":"","MS1 Composite Spectrum":"(492.24, 3883.88)(493.2467, 1320.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H33 N7 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Argininic acid +0.9595","Annotations":"Argininic acid [ C6 H13 N3 O3, overall=84.99, db=84.99, CAS ID=157-07-3, METLIN ID=58144, HMP ID=HMDB03148 ]","CAS Number":"157-07-3","ChEBI ID":"","Compound Name":"Argininic acid +0.9595","Ionization mode":"+","Mass":"175.0964","Retention Time":"0.9595","Score":"84.99","KEGG ID":"","MS1 Composite Spectrum":"(176.1037, 280178.22)(177.1062, 22030.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N3 O3","Frequency":"2","HMP ID":"HMDB03148","LMP ID":""},{"Metabolite":"Argyrolobine -5.8175","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=74.48, db=74.48, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine -5.8175","Ionization mode":"-","Mass":"262.1676","Retention Time":"5.8175","Score":"74.48","KEGG ID":"C10754","MS1 Composite Spectrum":"(261.1594, 4015.51)(262.1627, 873.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Artemisiifolin","Annotations":"Artemisiifolin [ C15 H20 O4, overall=66.17, db=66.17, CAS ID=26931-87-3, KEGG ID=C09304, METLIN ID=67590 ]","CAS Number":"26931-87-3","ChEBI ID":"","Compound Name":"Artemisiifolin","Ionization mode":"+","Mass":"286.1168","Retention Time":"1.005","Score":"66.17","KEGG ID":"C09304","MS1 Composite Spectrum":"(287.1241, 11303.5)(288.1259, 2569.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Artoindonesianin B +1.053","Annotations":"Artoindonesianin B [ C26 H28 O8, overall=56.62, db=56.62, Lipid ID=LMPK12111537, METLIN ID=49959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artoindonesianin B +1.053","Ionization mode":"+","Mass":"234.0882","Retention Time":"1.053","Score":"56.62","KEGG ID":"","MS1 Composite Spectrum":"(257.0762, 1782.43)(491.1662, 2225.37)(492.17, 1180.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111537"},{"Metabolite":"Asn Ala Cys","Annotations":"Asn Ala Cys [ C10 H18 N4 O5 S, overall=61.22, db=61.22, METLIN ID=18337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Ala Cys","Ionization mode":"+","Mass":"306.1008","Retention Time":"5.6025","Score":"61.22","KEGG ID":"","MS1 Composite Spectrum":"(307.1081, 34937.0)(308.1117, 7494.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N4 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Ala Cys +3.152","Annotations":"Asn Ala Cys [ C10 H18 N4 O5 S, overall=51.69, db=51.69, METLIN ID=18337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Ala Cys +3.152","Ionization mode":"+","Mass":"306.0973","Retention Time":"3.152","Score":"51.69","KEGG ID":"","MS1 Composite Spectrum":"(329.085, 2001.19)(324.1314, 8914.0)(325.1402, 2251.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N4 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asn His Ile","Annotations":"Asn His Ile [ C16 H26 N6 O5, overall=82.99, db=82.99, METLIN ID=19790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn His Ile","Ionization mode":"+","Mass":"382.1973","Retention Time":"11.9445","Score":"82.99","KEGG ID":"","MS1 Composite Spectrum":"(383.2046, 6534.09)(384.2064, 1305.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N6 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Thr Thr","Annotations":"Asn Thr Thr [ C12 H22 N4 O7, overall=47.62, db=47.62, METLIN ID=17171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Thr Thr","Ionization mode":"+","Mass":"334.1492","Retention Time":"1.0515001","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(357.139, 12282.85)(335.1561, 14551.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Trp","Annotations":"Asn Trp [ C15 H18 N4 O4, overall=89.62, db=89.62, METLIN ID=24016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Trp","Ionization mode":"+","Mass":"159.067","Retention Time":"1.144","Score":"89.62","KEGG ID":"","MS1 Composite Spectrum":"(160.0748, 34373.93)(319.1406, 41073.71)(320.1436, 8132.83)(321.1322, 1824.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asn-Asn-OH -4.483","Annotations":"Asn-Asn-OH [ C13 H14 N4 O8, overall=68.87, db=68.87, METLIN ID=65307 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn-Asn-OH -4.483","Ionization mode":"-","Mass":"414.1044","Retention Time":"4.483","Score":"68.87","KEGG ID":"","MS1 Composite Spectrum":"(413.0971, 16948.32)(414.1007, 3489.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Arg Leu","Annotations":"Asp Arg Leu [ C16 H30 N6 O6, overall=81.07, db=81.07, METLIN ID=18175 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Arg Leu","Ionization mode":"+","Mass":"424.2034","Retention Time":"1.6235","Score":"81.07","KEGG ID":"","MS1 Composite Spectrum":"(425.2107, 18177.77)(426.2141, 3771.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N6 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Met Trp","Annotations":"Asp Met Trp [ C20 H26 N4 O6 S, overall=49.78, db=49.78, METLIN ID=15680 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Met Trp","Ionization mode":"-","Mass":"496.1658","Retention Time":"8.396","Score":"49.78","KEGG ID":"","MS1 Composite Spectrum":"(495.1585, 2579.97)(496.163, 751.6)(497.1594, 1216.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N4 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Pro Ala","Annotations":"Asp Pro Ala [ C12 H19 N3 O6, overall=45.22, db=45.22, METLIN ID=21702 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Pro Ala","Ionization mode":"+","Mass":"301.128","Retention Time":"1.6294999","Score":"45.22","KEGG ID":"","MS1 Composite Spectrum":"(302.1355, 4330.63)(319.1609, 2159.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asp-Phe","Annotations":"Asp-Phe [ C13 H16 N2 O5, overall=83.73, db=83.73, CAS ID=13433-09-5, METLIN ID=64957, HMP ID=HMDB00706 ]","CAS Number":"13433-09-5","ChEBI ID":"","Compound Name":"Asp-Phe","Ionization mode":"+","Mass":"280.1066","Retention Time":"3.497","Score":"83.73","KEGG ID":"","MS1 Composite Spectrum":"(263.104, 1967.43)(281.1139, 49492.52)(282.1176, 7172.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O5","Frequency":"2","HMP ID":"HMDB00706","LMP ID":""},{"Metabolite":"Atenolol +4.1085","Annotations":"Atenolol [ C14 H22 N2 O3, overall=97.39, db=97.39, CAS ID=29122-68-7, KEGG ID=C06833, METLIN ID=1128, HMP ID=HMDB01924 ]","CAS Number":"29122-68-7","ChEBI ID":"","Compound Name":"Atenolol +4.1085","Ionization mode":"+","Mass":"266.1637","Retention Time":"4.1085","Score":"97.39","KEGG ID":"C06833","MS1 Composite Spectrum":"(267.171, 77611.66)(268.1738, 13525.99)(269.1729, 2156.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"2","HMP ID":"HMDB01924","LMP ID":""},{"Metabolite":"a-Tetrasaccharide","Annotations":"a-Tetrasaccharide [ C26 H45 N O20, overall=67.74, db=67.74, CAS ID=59957-92-5, KEGG ID=C06768, METLIN ID=5434, HMP ID=HMDB00445 ]","CAS Number":"59957-92-5","ChEBI ID":"","Compound Name":"a-Tetrasaccharide","Ionization mode":"-","Mass":"691.253","Retention Time":"1.3859999","Score":"67.74","KEGG ID":"C06768","MS1 Composite Spectrum":"(690.2457, 3680.1)(691.2478, 1244.78)(692.2579, 972.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O20","Frequency":"2","HMP ID":"HMDB00445","LMP ID":""},{"Metabolite":"Atropaldehyde","Annotations":"Atropaldehyde [ C9 H8 O, overall=24.86, db=24.86, KEGG ID=C16592, METLIN ID=71249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Atropaldehyde","Ionization mode":"+","Mass":"132.0594","Retention Time":"1.6615","Score":"24.86","KEGG ID":"C16592","MS1 Composite Spectrum":"(115.0552, 2258.2)(133.067, 4121.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Auramine -10.3725","Annotations":"Auramine [ C17 H21 N3, overall=39.19, db=39.19, CAS ID=492-80-8, KEGG ID=C19193, METLIN ID=72921 ]","CAS Number":"492-80-8","ChEBI ID":"","Compound Name":"Auramine -10.3725","Ionization mode":"-","Mass":"313.1785","Retention Time":"10.3725","Score":"39.19","KEGG ID":"C19193","MS1 Composite Spectrum":"(312.1711, 8855.43)(313.1674, 3050.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Aureothin -10.5235","Annotations":"Aureothin [ C22 H23 N O6, overall=72.16, db=72.16, CAS ID=2825-00-5, KEGG ID=C15689, METLIN ID=71024 ]","CAS Number":"2825-00-5","ChEBI ID":"","Compound Name":"Aureothin -10.5235","Ionization mode":"-","Mass":"397.152","Retention Time":"10.5235","Score":"72.16","KEGG ID":"C15689","MS1 Composite Spectrum":"(396.1447, 2547.7)(397.1484, 837.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H23 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline -5.4105","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=79.34, db=79.34, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline -5.4105","Ionization mode":"-","Mass":"260.1517","Retention Time":"5.4105","Score":"79.34","KEGG ID":"C10755","MS1 Composite Spectrum":"(259.1444, 11732.97)(260.1459, 2004.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Barbital","Annotations":"Barbital [ C8 H12 N2 O3, overall=69.31, db=69.31, CAS ID=57-44-3, METLIN ID=492 ]","CAS Number":"57-44-3","ChEBI ID":"","Compound Name":"Barbital","Ionization mode":"+","Mass":"184.0851","Retention Time":"1.135","Score":"69.31","KEGG ID":"","MS1 Composite Spectrum":"(185.0924, 15270.84)(186.0894, 2280.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benquinox","Annotations":"Benquinox [ C13 H11 N3 O2, overall=80.00, db=80.00, CAS ID=495-73-8, KEGG ID=C18924, METLIN ID=72685 ]","CAS Number":"495-73-8","ChEBI ID":"","Compound Name":"Benquinox","Ionization mode":"-","Mass":"301.1055","Retention Time":"5.0035","Score":"80","KEGG ID":"C18924","MS1 Composite Spectrum":"(300.0982, 4412.21)(301.1036, 760.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H11 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benzo[ghi]fluoranthene","Annotations":"Benzo[ghi]fluoranthene [ C18 H10, overall=49.10, db=49.10, CAS ID=203-12-3, KEGG ID=C19342, METLIN ID=73048 ]","CAS Number":"203-12-3","ChEBI ID":"","Compound Name":"Benzo[ghi]fluoranthene","Ionization mode":"+","Mass":"226.0764","Retention Time":"3.925","Score":"49.1","KEGG ID":"C19342","MS1 Composite Spectrum":"(227.0837, 4293.88)(228.0873, 1724.1)(244.1099, 1682.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"benzylazanium","Annotations":"benzylazanium [ C7 H9 N, overall=87.33, db=87.33, CAS ID=100-46-9, KEGG ID=C15562, METLIN ID=24056 ]","CAS Number":"100-46-9","ChEBI ID":"","Compound Name":"benzylazanium","Ionization mode":"+","Mass":"107.0734","Retention Time":"1.398","Score":"87.33","KEGG ID":"C15562","MS1 Composite Spectrum":"(108.0807, 63575.71)(109.0839, 5977.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benzylsuccinate","Annotations":"Benzylsuccinate [ C11 H12 O4, overall=98.82, db=98.82, KEGG ID=C09816, METLIN ID=67953 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzylsuccinate","Ionization mode":"-","Mass":"208.0733","Retention Time":"5.2685003","Score":"98.82","KEGG ID":"C09816","MS1 Composite Spectrum":"(207.0661, 33466.57)(208.0695, 3820.52)(209.073, 946.22)(253.0711, 992.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benzylsuccinate +5.2735","Annotations":"Benzylsuccinate [ C11 H12 O4, overall=42.06, db=42.06, KEGG ID=C09816, METLIN ID=67953 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzylsuccinate +5.2735","Ionization mode":"+","Mass":"208.0744","Retention Time":"5.2735","Score":"42.06","KEGG ID":"C09816","MS1 Composite Spectrum":"(231.0637, 4920.0)(209.0813, 10896.78)(210.0846, 1540.09)(226.1085, 19250.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +4.6335","Annotations":"Bestatin [ C16 H24 N2 O4, overall=85.16, db=85.16, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +4.6335","Ionization mode":"+","Mass":"308.1741","Retention Time":"4.6335","Score":"85.16","KEGG ID":"C00732","MS1 Composite Spectrum":"(309.1814, 106796.55)(310.1845, 19719.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"beta-Cyclocostunolide","Annotations":"beta-Cyclocostunolide [ C15 H20 O2, overall=74.94, db=74.94, CAS ID=2221-82-1, KEGG ID=C09384, METLIN ID=67651 ]","CAS Number":"2221-82-1","ChEBI ID":"","Compound Name":"beta-Cyclocostunolide","Ionization mode":"+","Mass":"127.0644","Retention Time":"3.3585","Score":"74.94","KEGG ID":"C09384","MS1 Composite Spectrum":"(128.0712, 5064.21)(255.1363, 9447.7)(256.1339, 1835.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Betaine +1.1235","Annotations":"Betaine [ C5 H12 N O2, overall=47.46, db=47.46, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ]","CAS Number":"107-43-7","ChEBI ID":"","Compound Name":"Betaine +1.1235","Ionization mode":"+","Mass":"117.0789","Retention Time":"1.1235","Score":"47.46","KEGG ID":"C00719","MS1 Composite Spectrum":"(100.0758, 4209.5)(140.0711, 18698.72)(257.1549, 1909.32)(118.0861, 49561.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O2","Frequency":"2","HMP ID":"HMDB00043","LMP ID":""},{"Metabolite":"beta-tocotrienol","Annotations":"beta-tocotrienol [ C28 H42 O2, overall=70.17, db=70.17, Lipid ID=LMPR02020055, KEGG ID=C14154, METLIN ID=53841 ]","CAS Number":"","ChEBI ID":"","Compound Name":"beta-tocotrienol","Ionization mode":"+","Mass":"432.2986","Retention Time":"10","Score":"70.17","KEGG ID":"C14154","MS1 Composite Spectrum":"(433.3059, 7422.13)(434.3153, 2479.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 O2","Frequency":"2","HMP ID":"","LMP ID":"LMPR02020055"},{"Metabolite":"beta-Zearalanol +1.332","Annotations":"beta-Zearalanol [ C18 H26 O5, overall=71.45, db=71.45, CAS ID=42422-68-4, KEGG ID=C14753, METLIN ID=70307 ]","CAS Number":"42422-68-4","ChEBI ID":"","Compound Name":"beta-Zearalanol +1.332","Ionization mode":"+","Mass":"344.159","Retention Time":"1.332","Score":"71.45","KEGG ID":"C14753","MS1 Composite Spectrum":"(345.166, 7904.73)(346.169, 2081.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bialaphos","Annotations":"Bialaphos [ C11 H22 N3 O6 P, overall=84.16, db=84.16, CAS ID=35597-43-4, KEGG ID=C06457, METLIN ID=63603 ]","CAS Number":"35597-43-4","ChEBI ID":"","Compound Name":"Bialaphos","Ionization mode":"+","Mass":"340.1574","Retention Time":"3.5015001","Score":"84.16","KEGG ID":"C06457","MS1 Composite Spectrum":"(363.1466, 3164.52)(364.1564, 2196.38)(341.1581, 5174.6)(342.1604, 821.92)(358.1914, 1401.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N3 O6 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Binapacryl +4.744","Annotations":"Binapacryl [ C15 H18 N2 O6, overall=47.43, db=47.43, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ]","CAS Number":"485-31-4","ChEBI ID":"","Compound Name":"Binapacryl +4.744","Ionization mode":"+","Mass":"322.1172","Retention Time":"4.744","Score":"47.43","KEGG ID":"C19022","MS1 Composite Spectrum":"(345.1048, 1941.44)(323.124, 2719.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Binapacryl +6.9715004","Annotations":"Binapacryl [ C15 H18 N2 O6, overall=47.61, db=47.61, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ]","CAS Number":"485-31-4","ChEBI ID":"","Compound Name":"Binapacryl +6.9715004","Ionization mode":"+","Mass":"322.1163","Retention Time":"6.9715004","Score":"47.61","KEGG ID":"C19022","MS1 Composite Spectrum":"(667.2219, 2082.73)(323.1238, 2117.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Biopterin","Annotations":"Biopterin [ C9 H11 N5 O3, overall=71.66, db=71.66, CAS ID=22150-76-1, KEGG ID=C06313, METLIN ID=66360 ]","CAS Number":"22150-76-1","ChEBI ID":"","Compound Name":"Biopterin","Ionization mode":"+","Mass":"237.0871","Retention Time":"3.3845","Score":"71.66","KEGG ID":"C06313","MS1 Composite Spectrum":"(260.0773, 2341.39)(497.163, 10276.25)(498.1665, 2570.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bis(4-hydroxyphenyl)methanol -6.5975","Annotations":"Bis(4-hydroxyphenyl)methanol [ C13 H12 O3, overall=85.64, db=85.64, KEGG ID=C18215, METLIN ID=72075 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bis(4-hydroxyphenyl)methanol -6.5975","Ionization mode":"-","Mass":"216.0784","Retention Time":"6.5975","Score":"85.64","KEGG ID":"C18215","MS1 Composite Spectrum":"(215.0713, 1318.62)(261.0766, 6763.45)(262.0797, 1093.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bisdemethoxycurcumin","Annotations":"Bisdemethoxycurcumin [ C19 H16 O4, overall=69.59, db=69.59, CAS ID=24939-16-0, KEGG ID=C17743, METLIN ID=64195 ]","CAS Number":"24939-16-0","ChEBI ID":"","Compound Name":"Bisdemethoxycurcumin","Ionization mode":"+","Mass":"330.0889","Retention Time":"3.892","Score":"69.59","KEGG ID":"C17743","MS1 Composite Spectrum":"(331.0962, 12272.15)(332.0999, 2109.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bisphenol A bis(chloroformate)","Annotations":"Bisphenol A bis(chloroformate) [ C17 H14 Cl2 O4, overall=94.73, db=94.73, CAS ID=2024-88-6, KEGG ID=C14346, METLIN ID=69982 ]","CAS Number":"2024-88-6","ChEBI ID":"","Compound Name":"Bisphenol A bis(chloroformate)","Ionization mode":"-","Mass":"412.0491","Retention Time":"4.9554996","Score":"94.73","KEGG ID":"C14346","MS1 Composite Spectrum":"(411.0419, 8569.6)(412.0449, 1711.45)(413.0388, 5360.54)(414.042, 891.57)(415.0379, 706.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 Cl2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Gly-OMe","Annotations":"Boc-Phe(NMe)-Gly-OMe [ C18 H26 N2 O5, overall=65.02, db=65.02, METLIN ID=65476 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Gly-OMe","Ionization mode":"+","Mass":"350.1844","Retention Time":"4.614","Score":"65.02","KEGG ID":"","MS1 Composite Spectrum":"(351.1907, 4548.1)(352.1923, 1570.21)(353.199, 1834.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Gly-OMe +0.94200003","Annotations":"Boc-Phe(NMe)-Gly-OMe [ C18 H26 N2 O5, overall=55.32, db=55.32, METLIN ID=65476 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Gly-OMe +0.94200003","Ionization mode":"+","Mass":"372.164","Retention Time":"0.94200003","Score":"55.32","KEGG ID":"","MS1 Composite Spectrum":"(355.1647, 1061.89)(373.1712, 7400.09)(374.1791, 2449.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"BQ 123","Annotations":"BQ 123 [ C31 H42 N6 O7, overall=94.24, db=94.24, CAS ID=136553-81-6, KEGG ID=C11587, METLIN ID=69112 ]","CAS Number":"136553-81-6","ChEBI ID":"","Compound Name":"BQ 123","Ionization mode":"+","Mass":"610.3104","Retention Time":"6.95","Score":"94.24","KEGG ID":"C11587","MS1 Composite Spectrum":"(633.2996, 15669.73)(634.3037, 5794.32)(635.3031, 1697.29)(1243.6095, 2822.21)(1244.6115, 1910.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H42 N6 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Broussinol +1.063","Annotations":"Broussinol [ C20 H22 O4, overall=80.31, db=80.31, Lipid ID=LMPK12020005, METLIN ID=47221 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Broussinol +1.063","Ionization mode":"+","Mass":"348.1327","Retention Time":"1.063","Score":"80.31","KEGG ID":"","MS1 Composite Spectrum":"(331.1329, 2746.88)(349.14, 10420.88)(350.1447, 2441.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O4","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020005"},{"Metabolite":"Broussinol +1.281","Annotations":"Broussinol [ C20 H22 O4, overall=80.38, db=80.38, Lipid ID=LMPK12020005, METLIN ID=47221 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Broussinol +1.281","Ionization mode":"+","Mass":"348.1336","Retention Time":"1.281","Score":"80.38","KEGG ID":"","MS1 Composite Spectrum":"(331.131, 11667.29)(332.1355, 2336.46)(349.1402, 12340.05)(350.1446, 2243.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O4","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020005"},{"Metabolite":"Bruceantin","Annotations":"Bruceantin [ C28 H36 O11, overall=74.05, db=74.05, CAS ID=41451-75-6, KEGG ID=C08749, METLIN ID=67168 ]","CAS Number":"41451-75-6","ChEBI ID":"","Compound Name":"Bruceantin","Ionization mode":"-","Mass":"594.2328","Retention Time":"7.455","Score":"74.05","KEGG ID":"C08749","MS1 Composite Spectrum":"(593.2253, 6355.14)(594.2282, 2160.65)(595.2255, 1301.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bruceantin -8.2965","Annotations":"Bruceantin [ C28 H36 O11, overall=65.86, db=65.86, CAS ID=41451-75-6, KEGG ID=C08749, METLIN ID=67168 ]","CAS Number":"41451-75-6","ChEBI ID":"","Compound Name":"Bruceantin -8.2965","Ionization mode":"-","Mass":"594.2326","Retention Time":"8.2965","Score":"65.86","KEGG ID":"C08749","MS1 Composite Spectrum":"(593.2253, 3598.72)(594.2277, 1267.81)(595.2226, 924.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Brugine","Annotations":"Brugine [ C12 H19 N O2 S2, overall=9.35, db=9.35, CAS ID=14912-30-2, KEGG ID=C10849, METLIN ID=68628 ]","CAS Number":"14912-30-2","ChEBI ID":"","Compound Name":"Brugine","Ionization mode":"+","Mass":"273.0889","Retention Time":"1.763","Score":"9.35","KEGG ID":"C10849","MS1 Composite Spectrum":"(256.081, 1648.14)(296.0754, 2351.3)(274.0975, 5385.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O2 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Butralin +11.841499","Annotations":"Butralin [ C14 H21 N3 O4, overall=41.01, db=41.01, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ]","CAS Number":"33629-47-9","ChEBI ID":"","Compound Name":"Butralin +11.841499","Ionization mode":"+","Mass":"295.1556","Retention Time":"11.841499","Score":"41.01","KEGG ID":"C18582","MS1 Composite Spectrum":"(613.2993, 8807.24)(614.3027, 3412.22)(296.1639, 4365.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Butralin +11.983","Annotations":"Butralin [ C14 H21 N3 O4, overall=45.57, db=45.57, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ]","CAS Number":"33629-47-9","ChEBI ID":"","Compound Name":"Butralin +11.983","Ionization mode":"+","Mass":"295.1555","Retention Time":"11.983","Score":"45.57","KEGG ID":"C18582","MS1 Composite 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11249.06)(174.1142, 1415.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H15 N3 O3","Annotations":"[ C11 H15 N3 O3, overall=42.07, db=0.00, mfg=84.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H15 N3 O3","Ionization mode":"+","Mass":"237.112","Retention Time":"3.457","Score":"42.07","KEGG ID":"","MS1 Composite Spectrum":"(260.0958, 3597.59)(238.1194, 22259.82)(239.1238, 3522.63)(255.1457, 34517.7)(256.1487, 5516.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H18 Cl N6","Annotations":"[ C11 H18 Cl N6, overall=36.33, db=0.00, mfg=72.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H18 Cl N6","Ionization mode":"+","Mass":"269.1284","Retention Time":"1.392","Score":"36.33","KEGG ID":"","MS1 Composite Spectrum":"(270.1358, 22522.51)(271.1383, 6346.27)(272.1309, 5880.31)(287.1602, 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mfg=74.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H21 N8 O2","Ionization mode":"+","Mass":"297.1796","Retention Time":"1.3985","Score":"37.32","KEGG ID":"","MS1 Composite Spectrum":"(320.1668, 4962.74)(298.1869, 21938.57)(299.1873, 5037.91)(300.1923, 2373.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N8 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H21 N8 O3","Annotations":"[ C11 H21 N8 O3, overall=42.98, db=0.00, mfg=85.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H21 N8 O3","Ionization mode":"+","Mass":"313.1737","Retention Time":"4.284","Score":"42.98","KEGG ID":"","MS1 Composite Spectrum":"(336.1625, 1935.5)(314.1809, 13308.6)(315.184, 1975.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N8 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H28 Cl N5 S","Annotations":"[ C11 H28 Cl N5 S, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H28 Cl N5 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mfg=74.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H24 N2 O30 S2","Ionization mode":"-","Mass":"979.9852","Retention Time":"1.0899999","Score":"37.22","KEGG ID":"","MS1 Composite Spectrum":"(978.9779, 12667.08)(979.9821, 2707.05)(980.9813, 911.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H24 N2 O30 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H39 Cl N3","Annotations":"[ C32 H39 Cl N3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H39 Cl N3","Ionization mode":"+","Mass":"500.2833","Retention Time":"5.8355","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(501.2905, 3049.38)(1018.5998, 4274.05)(1019.6016, 2228.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H39 Cl N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H40 N11 O2 +8.012501","Annotations":"[ C32 H40 N11 O2, overall=37.06, db=0.00, mfg=74.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H40 N11 O2 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Time":"0.95949996","Score":"34.82","KEGG ID":"","MS1 Composite Spectrum":"(113.0012, 2115.37)(159.0085, 63240.37)(160.0176, 2063.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 Cl2 N3 O6 S5","Annotations":"[ C8 H4 Cl2 N3 O6 S5, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 Cl2 N3 O6 S5","Ionization mode":"+","Mass":"467.8084","Retention Time":"0.88600004","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(490.8031, 2954.0)(468.8153, 18659.84)(936.6168, 2206.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 Cl2 N3 O6 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 Cl3 N2 O6 S5","Annotations":"[ C8 H5 Cl3 N2 O6 S5, overall=23.16, db=0.00, mfg=46.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 Cl3 N2 O6 S5","Ionization mode":"-","Mass":"489.7821","Retention Time":"0.88049996","Score":"23.16","KEGG ID":"","MS1 Composite Spectrum":"(488.7722, 2823.92)(470.7646, 17300.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl3 N2 O6 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 N O3","Annotations":"[ C8 H5 N O3, overall=43.35, db=0.00, mfg=86.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 N O3","Ionization mode":"-","Mass":"163.027","Retention Time":"3.277","Score":"43.35","KEGG ID":"","MS1 Composite Spectrum":"(162.0193, 3682.59)(222.0409, 25049.87)(223.0444, 2678.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C8 N2 O S","Annotations":"[ C8 N2 O S, overall=35.29, db=0.00, mfg=70.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 N2 O S","Ionization mode":"+","Mass":"171.9729","Retention Time":"0.87950003","Score":"35.29","KEGG ID":"","MS1 Composite Spectrum":"(172.9802, 86313.27)(173.9829, 2834.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 Cl2 S5","Annotations":"[ C9 Cl2 S5, overall=21.52, db=0.00, mfg=43.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 Cl2 S5","Ionization mode":"-","Mass":"337.795","Retention Time":"0.8855","Score":"21.52","KEGG ID":"","MS1 Composite Spectrum":"(720.5924, 2404.73)(336.7871, 12531.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 Cl2 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H Cl3 O S","Annotations":"[ C9 H Cl3 O S, overall=23.41, db=0.00, mfg=46.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H Cl3 O S","Ionization mode":"+","Mass":"261.8801","Retention Time":"0.89","Score":"23.41","KEGG ID":"","MS1 Composite Spectrum":"(546.7513, 5322.16)(262.8861, 7305.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H Cl3 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14 N2 O S","Annotations":"[ C9 H14 N2 O S, overall=33.45, db=0.00, mfg=66.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14 N2 O S","Ionization mode":"+","Mass":"198.0822","Retention Time":"1.0074999","Score":"33.45","KEGG ID":"","MS1 Composite Spectrum":"(199.0895, 18294.72)(200.095, 3317.41)(201.0934, 2216.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H15 Cl N5 O4 S","Annotations":"[ C9 H15 Cl N5 O4 S, overall=45.88, db=0.00, mfg=91.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H15 Cl N5 O4 S","Ionization mode":"-","Mass":"324.0532","Retention Time":"1.3264999","Score":"45.88","KEGG ID":"","MS1 Composite Spectrum":"(323.0459, 6117.82)(324.048, 765.42)(325.0434, 1876.64)(369.0487, 1384.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 Cl N5 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H15 N O4 +3.505","Annotations":"[ C9 H15 N O4, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H15 N O4 +3.505","Ionization mode":"+","Mass":"201.1002","Retention Time":"3.505","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(202.1073, 1769.07)(219.1344, 3666.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H16 N5 O4","Annotations":"[ C9 H16 N5 O4, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H16 N5 O4","Ionization mode":"-","Mass":"258.1195","Retention Time":"1.3285","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(257.1138, 2643.33)(258.1112, 1083.52)(303.1185, 2782.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H17 Cl3 N2 O9 S","Annotations":"[ C9 H17 Cl3 N2 O9 S, overall=44.97, db=0.00, mfg=89.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H17 Cl3 N2 O9 S","Ionization mode":"+","Mass":"433.9699","Retention Time":"5.0495","Score":"44.97","KEGG ID":"","MS1 Composite Spectrum":"(434.9772, 8504.58)(435.9815, 1321.91)(436.9753, 9229.57)(437.9768, 818.42)(438.973, 3193.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 Cl3 N2 O9 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H19 N O3 S","Annotations":"[ C9 H19 N O3 S, overall=23.63, db=0.00, mfg=47.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H19 N O3 S","Ionization mode":"+","Mass":"221.1088","Retention Time":"3.8905","Score":"23.63","KEGG ID":"","MS1 Composite Spectrum":"(244.0983, 5919.35)(222.1132, 5896.03)(223.1082, 1961.03)(239.1421, 2836.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N O7 +1.622","Annotations":"[ C9 H21 N O7, overall=41.13, db=0.00, mfg=82.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N O7 +1.622","Ionization mode":"+","Mass":"255.1317","Retention Time":"1.622","Score":"41.13","KEGG ID":"","MS1 Composite Spectrum":"(256.139, 66362.41)(257.1438, 8114.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3 Cl3 N3 O S2","Annotations":"[ C9 H3 Cl3 N3 O S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3 Cl3 N3 O S2","Ionization mode":"+","Mass":"337.8797","Retention Time":"0.8845","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(360.8709, 5741.13)(676.7639, 10193.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 Cl3 N3 O S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3 Cl3 O3 S5","Annotations":"[ C9 H3 Cl3 O3 S5, overall=23.56, db=0.00, mfg=47.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3 Cl3 O3 S5","Ionization mode":"+","Mass":"423.7741","Retention Time":"0.8935","Score":"23.56","KEGG ID":"","MS1 Composite Spectrum":"(406.7714, 11384.09)(424.7789, 3152.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 Cl3 O3 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3 Cl3 O6 S4","Annotations":"[ C9 H3 Cl3 O6 S4, overall=23.77, db=0.00, mfg=47.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3 Cl3 O6 S4","Ionization mode":"+","Mass":"439.7878","Retention Time":"0.8895","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(462.7772, 15750.89)(902.5568, 2930.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 Cl3 O6 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H7 N5 +1.1255","Annotations":"[ C9 H7 N5, overall=23.77, db=0.00, mfg=47.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H7 N5 +1.1255","Ionization mode":"+","Mass":"185.0702","Retention Time":"1.1255","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(168.0664, 6385.25)(186.0768, 2474.27)(203.1041, 4068.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 N7 O","Annotations":"[ C9 H8 N7 O, overall=30.07, db=0.00, mfg=60.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 N7 O","Ionization mode":"+","Mass":"230.0805","Retention Time":"1.3989999","Score":"30.07","KEGG ID":"","MS1 Composite Spectrum":"(231.0872, 7129.11)(232.0865, 1694.04)(248.116, 3881.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N7 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Caffeine +1.4095","Annotations":"Caffeine [ C8 H10 N4 O2, overall=46.84, db=46.84, CAS ID=58-08-2, KEGG ID=C07481, METLIN ID=1455, HMP ID=HMDB01847 ]","CAS Number":"58-08-2","ChEBI ID":"","Compound Name":"Caffeine +1.4095","Ionization mode":"+","Mass":"194.0798","Retention Time":"1.4095","Score":"46.84","KEGG ID":"C07481","MS1 Composite Spectrum":"(217.0692, 7107.91)(195.0813, 1710.17)(406.1871, 1804.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 O2","Frequency":"2","HMP ID":"HMDB01847","LMP ID":""},{"Metabolite":"Calystegin B2","Annotations":"Calystegin B2 [ C7 H13 N O4, overall=46.64, db=46.64, CAS ID=127414-85-1, KEGG ID=C10851, METLIN ID=68629 ]","CAS Number":"127414-85-1","ChEBI ID":"","Compound Name":"Calystegin B2","Ionization mode":"+","Mass":"175.085","Retention Time":"3.1005","Score":"46.64","KEGG ID":"C10851","MS1 Composite Spectrum":"(158.0816, 4578.9)(198.0772, 2260.61)(176.0923, 2946.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cancentrine -3.2965","Annotations":"Cancentrine [ C36 H34 N2 O7, overall=77.38, db=77.38, CAS ID=29477-90-5, KEGG ID=C09370, METLIN ID=67638 ]","CAS Number":"29477-90-5","ChEBI ID":"","Compound Name":"Cancentrine -3.2965","Ionization mode":"-","Mass":"666.2572","Retention Time":"3.2965","Score":"77.38","KEGG ID":"C09370","MS1 Composite Spectrum":"(665.2499, 53443.88)(666.253, 13314.37)(667.2553, 5034.53)(668.2593, 626.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H34 N2 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Candletoxin A","Annotations":"Candletoxin A [ C35 H44 O9, overall=63.46, db=63.46, CAS ID=64854-99-5, KEGG ID=C09068, METLIN ID=67401 ]","CAS Number":"64854-99-5","ChEBI ID":"","Compound Name":"Candletoxin A","Ionization mode":"+","Mass":"608.2965","Retention Time":"9.2525","Score":"63.46","KEGG ID":"C09068","MS1 Composite Spectrum":"(631.2869, 6966.45)(632.2904, 3076.15)(633.3024, 6651.71)(634.3052, 2201.49)(635.316, 4778.56)(636.321, 1797.34)(1239.5776, 4377.31)(1240.5835, 4473.87)(1241.593, 7205.58)(1242.5994, 5706.93)(1243.6062, 8885.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Candletoxin A +9.2455","Annotations":"Candletoxin A [ C35 H44 O9, overall=61.42, db=61.42, CAS ID=64854-99-5, KEGG ID=C09068, METLIN ID=67401 ]","CAS Number":"64854-99-5","ChEBI ID":"","Compound Name":"Candletoxin A +9.2455","Ionization mode":"+","Mass":"630.2803","Retention Time":"9.2455","Score":"61.42","KEGG ID":"C09068","MS1 Composite Spectrum":"(631.2867, 3384.94)(632.2909, 1409.73)(633.3001, 1964.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Canthiumine","Annotations":"Canthiumine [ C33 H36 N4 O4, overall=71.07, db=71.07, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ]","CAS Number":"26195-90-4","ChEBI ID":"","Compound Name":"Canthiumine","Ionization mode":"-","Mass":"552.2746","Retention Time":"7.1205","Score":"71.07","KEGG ID":"C10000","MS1 Composite Spectrum":"(551.2673, 3310.97)(552.2716, 983.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Canthiumine +6.822","Annotations":"Canthiumine [ C33 H36 N4 O4, overall=82.33, db=82.33, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ]","CAS Number":"26195-90-4","ChEBI ID":"","Compound Name":"Canthiumine +6.822","Ionization mode":"+","Mass":"569.3025","Retention Time":"6.822","Score":"82.33","KEGG ID":"C10000","MS1 Composite Spectrum":"(570.3097, 26617.94)(571.3132, 8676.74)(572.3118, 2887.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Canthiumine +7.2945","Annotations":"Canthiumine [ C33 H36 N4 O4, overall=75.76, db=75.76, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ]","CAS Number":"26195-90-4","ChEBI ID":"","Compound Name":"Canthiumine +7.2945","Ionization mode":"+","Mass":"569.3028","Retention Time":"7.2945","Score":"75.76","KEGG ID":"C10000","MS1 Composite Spectrum":"(570.31, 13414.49)(571.3134, 4136.95)(572.3147, 1807.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Capillone","Annotations":"Capillone [ C12 H12 O, overall=70.18, db=70.18, CAS ID=74743-50-3, KEGG ID=C16928, METLIN ID=71440 ]","CAS Number":"74743-50-3","ChEBI ID":"","Compound Name":"Capillone","Ionization mode":"+","Mass":"194.0703","Retention Time":"1.0139999","Score":"70.18","KEGG ID":"C16928","MS1 Composite Spectrum":"(195.0776, 51000.0)(196.078, 8977.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Capryloylglycine +1.3965","Annotations":"Capryloylglycine [ C10 H19 N O3, overall=68.99, db=68.99, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ]","CAS Number":"14246-53-8","ChEBI ID":"","Compound Name":"Capryloylglycine +1.3965","Ionization mode":"+","Mass":"201.1369","Retention Time":"1.3965","Score":"68.99","KEGG ID":"","MS1 Composite Spectrum":"(224.1243, 22734.89)(225.1239, 8815.08)(226.1117, 15841.08)(202.1446, 52292.4)(203.1454, 9556.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O3","Frequency":"2","HMP ID":"HMDB00832","LMP ID":""},{"Metabolite":"Carbofuran","Annotations":"Carbofuran [ C12 H15 N O3, overall=82.66, db=82.66, CAS ID=1563-66-2, KEGG ID=C14291, METLIN ID=44573 ]","CAS Number":"1563-66-2","ChEBI ID":"","Compound Name":"Carbofuran","Ionization mode":"+","Mass":"221.1059","Retention Time":"3.1955","Score":"82.66","KEGG ID":"C14291","MS1 Composite Spectrum":"(222.1132, 13089.03)(223.1156, 2084.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyprimaquine -6.1990004","Annotations":"Carboxyprimaquine [ C15 H18 N2 O3, overall=66.43, db=66.43, CAS ID=77229-68-6, METLIN ID=2082 ]","CAS Number":"77229-68-6","ChEBI ID":"","Compound Name":"Carboxyprimaquine -6.1990004","Ionization mode":"-","Mass":"320.1364","Retention Time":"6.1990004","Score":"66.43","KEGG ID":"","MS1 Composite Spectrum":"(319.1298, 2963.45)(320.1325, 916.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cardiogenol C","Annotations":"Cardiogenol C [ C13 H16 N4 O2, overall=77.09, db=77.09, CAS ID=671225-39-1, METLIN ID=64802 ]","CAS Number":"671225-39-1","ChEBI ID":"","Compound Name":"Cardiogenol C","Ionization mode":"+","Mass":"260.1265","Retention Time":"3.509","Score":"77.09","KEGG ID":"","MS1 Composite Spectrum":"(243.1271, 1661.64)(261.1338, 5007.95)(262.1347, 884.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carolinianine +3.992","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=70.86, db=70.86, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine +3.992","Ionization mode":"+","Mass":"298.1659","Retention Time":"3.992","Score":"70.86","KEGG ID":"C09856","MS1 Composite Spectrum":"(299.1731, 7926.65)(300.1777, 2130.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol +4.0994997","Annotations":"Carteolol [ C16 H24 N2 O3, overall=98.69, db=98.69, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +4.0994997","Ionization mode":"+","Mass":"292.1791","Retention Time":"4.0994997","Score":"98.69","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1863, 49939.71)(294.1894, 9520.93)(295.1883, 1532.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol +5.2475","Annotations":"Carteolol [ C16 H24 N2 O3, overall=84.93, db=84.93, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +5.2475","Ionization mode":"+","Mass":"292.1791","Retention Time":"5.2475","Score":"84.93","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1863, 18527.21)(294.1893, 3741.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Caryoptin","Annotations":"Caryoptin [ C26 H36 O9, overall=44.23, db=44.23, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ]","CAS Number":"50645-63-1","ChEBI ID":"","Compound Name":"Caryoptin","Ionization mode":"-","Mass":"538.2437","Retention Time":"7.7625","Score":"44.23","KEGG ID":"C09070","MS1 Composite Spectrum":"(537.2371, 2110.1)(538.2437, 761.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Caryoptin +5.3710003","Annotations":"Caryoptin [ C26 H36 O9, overall=68.34, db=68.34, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ]","CAS Number":"50645-63-1","ChEBI ID":"","Compound Name":"Caryoptin +5.3710003","Ionization mode":"+","Mass":"492.2356","Retention Time":"5.3710003","Score":"68.34","KEGG ID":"C09070","MS1 Composite Spectrum":"(515.224, 2307.61)(510.2698, 4330.02)(511.2717, 1640.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Castanospermine","Annotations":"Castanospermine [ C8 H15 N O4, overall=35.16, db=35.16, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ]","CAS Number":"79831-76-8","ChEBI ID":"","Compound Name":"Castanospermine","Ionization mode":"+","Mass":"189.1011","Retention Time":"1.6265","Score":"35.16","KEGG ID":"C02256","MS1 Composite Spectrum":"(401.1896, 2474.46)(190.1057, 6901.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Catechin 7-O-beta-D-xyloside","Annotations":"Catechin 7-O-beta-D-xyloside [ C20 H22 O10, overall=47.76, db=47.76, Lipid ID=LMPK12020046, METLIN ID=47262 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Catechin 7-O-beta-D-xyloside","Ionization mode":"-","Mass":"422.118","Retention Time":"5.5930004","Score":"47.76","KEGG ID":"","MS1 Composite Spectrum":"(421.1103, 3380.81)(422.1153, 1047.29)(403.1012, 787.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O10","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020046"},{"Metabolite":"Cavinine","Annotations":"Cavinine [ C18 H21 N O6, overall=77.20, db=77.20, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ]","CAS Number":"58189-38-1","ChEBI ID":"","Compound Name":"Cavinine","Ionization mode":"+","Mass":"347.1375","Retention Time":"6.082","Score":"77.2","KEGG ID":"C08524","MS1 Composite Spectrum":"(348.1447, 9525.39)(349.1503, 1977.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10485","Annotations":"CAY10485 [ C27 H27 N O7, overall=59.50, db=59.50, CAS ID=615264-62-5, METLIN ID=44934 ]","CAS Number":"615264-62-5","ChEBI ID":"","Compound Name":"CAY10485","Ionization mode":"-","Mass":"523.1877","Retention Time":"1.393","Score":"59.5","KEGG ID":"","MS1 Composite Spectrum":"(522.1805, 4927.29)(523.1834, 1396.38)(524.1654, 1167.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H27 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10487","Annotations":"CAY10487 [ C13 H15 N O5, overall=80.48, db=80.48, CAS ID=778624-05-8, METLIN ID=44933 ]","CAS Number":"778624-05-8","ChEBI ID":"","Compound Name":"CAY10487","Ionization mode":"-","Mass":"265.0947","Retention Time":"4.1045","Score":"80.48","KEGG ID":"","MS1 Composite Spectrum":"(264.0874, 5649.07)(265.0896, 1030.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10506","Annotations":"CAY10506 [ C20 H26 N2 O4 S3, overall=81.22, db=81.22, CAS ID=292615-75-9, METLIN ID=45162 ]","CAS Number":"292615-75-9","ChEBI ID":"","Compound Name":"CAY10506","Ionization mode":"-","Mass":"454.1073","Retention Time":"3.2625","Score":"81.22","KEGG ID":"","MS1 Composite Spectrum":"(453.1, 10045.63)(454.1031, 2439.53)(455.1012, 1321.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10568","Annotations":"CAY10568 [ C11 H17 N2 O, overall=43.21, db=43.21, CAS ID=22913-17-3, METLIN ID=64721 ]","CAS Number":"22913-17-3","ChEBI ID":"","Compound Name":"CAY10568","Ionization mode":"+","Mass":"192.1271","Retention Time":"3.979","Score":"43.21","KEGG ID":"","MS1 Composite Spectrum":"(193.1345, 11511.08)(210.1602, 1929.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10574","Annotations":"CAY10574 [ C9 H10 N6 O, overall=75.18, db=75.18, CAS ID=140651-18-9, METLIN ID=45317 ]","CAS Number":"140651-18-9","ChEBI ID":"","Compound Name":"CAY10574","Ionization mode":"-","Mass":"264.0968","Retention Time":"5.373","Score":"75.18","KEGG ID":"","MS1 Composite Spectrum":"(527.1821, 836.61)(263.0897, 3427.38)(264.092, 712.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N6 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10606","Annotations":"CAY10606 [ C22 H18 Cl N O3, overall=34.17, db=34.17, CAS ID=1159576-98-3, METLIN ID=45550 ]","CAS Number":"1159576-98-3","ChEBI ID":"","Compound Name":"CAY10606","Ionization mode":"+","Mass":"396.1262","Retention Time":"1.6","Score":"34.17","KEGG ID":"","MS1 Composite Spectrum":"(397.1335, 13584.79)(398.1402, 3440.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H18 Cl N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10606 +1.4035","Annotations":"CAY10606 [ C22 H18 Cl N O3, overall=27.84, db=27.84, CAS ID=1159576-98-3, METLIN ID=45550 ]","CAS Number":"1159576-98-3","ChEBI ID":"","Compound Name":"CAY10606 +1.4035","Ionization mode":"+","Mass":"396.1262","Retention Time":"1.4035","Score":"27.84","KEGG ID":"","MS1 Composite Spectrum":"(397.1334, 11862.91)(398.143, 2792.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H18 Cl N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10622","Annotations":"CAY10622 [ C25 H25 N5 O3, overall=74.65, db=74.65, CAS ID=1038549-25-5, METLIN ID=64836 ]","CAS Number":"1038549-25-5","ChEBI ID":"","Compound Name":"CAY10622","Ionization mode":"-","Mass":"443.1962","Retention Time":"6.902","Score":"74.65","KEGG ID":"","MS1 Composite Spectrum":"(442.1889, 42950.66)(443.1893, 14219.16)(444.1968, 7265.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10622 +5.2185","Annotations":"CAY10622 [ C25 H25 N5 O3, overall=77.90, db=77.90, CAS ID=1038549-25-5, METLIN ID=64836 ]","CAS Number":"1038549-25-5","ChEBI ID":"","Compound Name":"CAY10622 +5.2185","Ionization mode":"+","Mass":"460.2215","Retention Time":"5.2185","Score":"77.9","KEGG ID":"","MS1 Composite Spectrum":"(461.2287, 5493.0)(462.232, 1795.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10625 -6.2405","Annotations":"CAY10625 [ C25 H26 N4 O4, overall=79.26, db=79.26, CAS ID=137346-42-0, METLIN ID=45600 ]","CAS Number":"137346-42-0","ChEBI ID":"","Compound Name":"CAY10625 -6.2405","Ionization mode":"-","Mass":"446.1955","Retention Time":"6.2405","Score":"79.26","KEGG ID":"","MS1 Composite Spectrum":"(445.1883, 2498.99)(446.1922, 596.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H26 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ceanothine B","Annotations":"Ceanothine B [ C29 H36 N4 O4, overall=76.05, db=76.05, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ]","CAS Number":"19471-43-3","ChEBI ID":"","Compound Name":"Ceanothine B","Ionization mode":"-","Mass":"504.2733","Retention Time":"7.1825","Score":"76.05","KEGG ID":"C10001","MS1 Composite Spectrum":"(503.2661, 2206.75)(504.2703, 797.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 +6.6805","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=41.41, db=41.41, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 +6.6805","Ionization mode":"+","Mass":"829.3336","Retention Time":"6.6805","Score":"41.41","KEGG ID":"C15824","MS1 Composite Spectrum":"(830.3408, 4485.38)(831.3463, 2237.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 +6.7469997","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=46.96, db=46.96, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 +6.7469997","Ionization mode":"+","Mass":"829.3347","Retention Time":"6.7469997","Score":"46.96","KEGG ID":"C15824","MS1 Composite Spectrum":"(830.3419, 5249.05)(831.3464, 2884.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 +6.823","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=72.87, db=72.87, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 +6.823","Ionization mode":"+","Mass":"829.3353","Retention Time":"6.823","Score":"72.87","KEGG ID":"C15824","MS1 Composite Spectrum":"(830.3426, 6463.81)(831.3453, 3326.82)(832.3544, 1202.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 -0.8915","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=27.61, db=27.61, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 -0.8915","Ionization mode":"-","Mass":"907.3696","Retention Time":"0.8915","Score":"27.61","KEGG ID":"C15824","MS1 Composite Spectrum":"(906.3581, 2202.01)(888.3478, 3085.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 -6.6495","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=44.49, db=44.49, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 -6.6495","Ionization mode":"-","Mass":"829.3346","Retention Time":"6.6495","Score":"44.49","KEGG ID":"C15824","MS1 Composite Spectrum":"(828.3274, 3670.68)(829.3295, 1797.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 -6.733","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=45.24, db=45.24, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 -6.733","Ionization mode":"-","Mass":"829.3346","Retention Time":"6.733","Score":"45.24","KEGG ID":"C15824","MS1 Composite Spectrum":"(828.3274, 3302.02)(829.33, 1678.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 -6.8105","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=62.20, db=62.20, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 -6.8105","Ionization mode":"-","Mass":"829.335","Retention Time":"6.8105","Score":"62.2","KEGG ID":"C15824","MS1 Composite Spectrum":"(828.3266, 3299.84)(829.3303, 1681.55)(830.3298, 978.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cer(d18:2/20:0)","Annotations":"Cer(d18:2/20:0) [ C38 H73 N O3, overall=44.90, db=44.90, Lipid ID=LMSP02010026, METLIN ID=83725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(d18:2/20:0)","Ionization mode":"-","Mass":"591.5538","Retention Time":"0.892","Score":"44.9","KEGG ID":"","MS1 Composite Spectrum":"(590.5514, 10396.54)(591.5703, 2954.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H73 N O3","Frequency":"2","HMP ID":"","LMP ID":"LMSP02010026"},{"Metabolite":"Cerasin","Annotations":"Cerasin [ C18 H18 O6, overall=80.62, db=80.62, Lipid ID=LMPK12120284, METLIN ID=52087 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cerasin","Ionization mode":"-","Mass":"330.1092","Retention Time":"5.978","Score":"80.62","KEGG ID":"","MS1 Composite Spectrum":"(329.1019, 12830.12)(330.1057, 2660.31)(389.1222, 1280.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120284"},{"Metabolite":"Chlordecone -0.8825","Annotations":"Chlordecone [ C10 Cl10 O, overall=45.08, db=45.08, CAS ID=143-50-0, KEGG ID=C01792, METLIN ID=65653 ]","CAS Number":"143-50-0","ChEBI ID":"","Compound Name":"Chlordecone -0.8825","Ionization mode":"-","Mass":"545.7034","Retention Time":"0.8825","Score":"45.08","KEGG ID":"C01792","MS1 Composite Spectrum":"(544.6984, 3798.18)(526.684, 3338.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 Cl10 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorhexidine -3.4520001","Annotations":"Chlorhexidine [ C22 H30 Cl2 N10, overall=61.20, db=61.20, CAS ID=55-56-1, KEGG ID=C06902, METLIN ID=1720 ]","CAS Number":"55-56-1","ChEBI ID":"","Compound Name":"Chlorhexidine -3.4520001","Ionization mode":"-","Mass":"504.2037","Retention Time":"3.4520001","Score":"61.2","KEGG ID":"C06902","MS1 Composite Spectrum":"(503.1964, 7490.4)(504.1995, 1377.13)(505.2026, 557.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 Cl2 N10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Chlormadinone acetate -10.1145","Annotations":"Chlormadinone acetate [ C23 H29 Cl O4, overall=81.19, db=81.19, CAS ID=302-22-7, KEGG ID=C12729, METLIN ID=69476 ]","CAS Number":"302-22-7","ChEBI ID":"","Compound Name":"Chlormadinone acetate -10.1145","Ionization mode":"-","Mass":"450.1796","Retention Time":"10.1145","Score":"81.19","KEGG ID":"C12729","MS1 Composite Spectrum":"(449.1723, 5409.73)(450.1761, 1611.02)(451.1708, 2223.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 Cl O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cholic acid glucuronide +6.2195","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=39.02, db=39.02, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +6.2195","Ionization mode":"+","Mass":"606.3039","Retention Time":"6.2195","Score":"39.02","KEGG ID":"","MS1 Composite Spectrum":"(607.3112, 5121.16)(608.3156, 2462.76)(609.3261, 1925.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"2","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Cholic acid glucuronide +7.535","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=55.81, db=55.81, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +7.535","Ionization mode":"+","Mass":"606.3042","Retention Time":"7.535","Score":"55.81","KEGG ID":"","MS1 Composite Spectrum":"(607.3114, 4822.87)(608.3151, 2131.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"2","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Choline sulfate","Annotations":"Choline sulfate [ C5 H14 N O4 S, overall=61.83, db=61.83, CAS ID=4858-96-2, KEGG ID=C00919, METLIN ID=63302 ]","CAS Number":"4858-96-2","ChEBI ID":"","Compound Name":"Choline sulfate","Ionization mode":"+","Mass":"183.0556","Retention Time":"1.1159999","Score":"61.83","KEGG ID":"C00919","MS1 Composite Spectrum":"(184.0628, 12476.61)(185.0644, 1664.45)(201.09, 1246.08)(384.1492, 2393.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H14 N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cimetidine","Annotations":"Cimetidine [ C10 H16 N6 S, overall=49.71, db=49.71, CAS ID=51481-61-9, KEGG ID=D00295, METLIN ID=1755 ]","CAS Number":"51481-61-9","ChEBI ID":"","Compound Name":"Cimetidine","Ionization mode":"+","Mass":"269.1486","Retention Time":"3.0939999","Score":"49.71","KEGG ID":"D00295","MS1 Composite Spectrum":"(292.1393, 1120.27)(270.1527, 4314.41)(271.145, 1778.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cimifugin","Annotations":"Cimifugin [ C16 H18 O6, overall=70.38, db=70.38, CAS ID=37921-38-3, KEGG ID=C09000, METLIN ID=67340 ]","CAS Number":"37921-38-3","ChEBI ID":"","Compound Name":"Cimifugin","Ionization mode":"-","Mass":"306.1132","Retention Time":"4.8955","Score":"70.38","KEGG ID":"C09000","MS1 Composite Spectrum":"(305.1059, 12253.11)(306.1089, 1890.13)(307.1075, 870.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cinncassiol C3","Annotations":"Cinncassiol C3 [ C20 H30 O7, overall=77.51, db=77.51, KEGG ID=C17641, METLIN ID=71837 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinncassiol C3","Ionization mode":"-","Mass":"382.1977","Retention Time":"7.4355","Score":"77.51","KEGG ID":"C17641","MS1 Composite Spectrum":"(381.1904, 9282.09)(382.1945, 2193.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cinncassiol E","Annotations":"Cinncassiol E [ C20 H30 O8, overall=93.67, db=93.67, KEGG ID=C17659, METLIN ID=71845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinncassiol E","Ionization mode":"-","Mass":"398.1927","Retention Time":"4.6005","Score":"93.67","KEGG ID":"C17659","MS1 Composite Spectrum":"(397.1854, 28682.33)(398.1888, 7076.51)(399.1916, 1057.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +1.1255","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=72.45, db=72.45, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +1.1255","Ionization mode":"+","Mass":"219.1116","Retention Time":"1.1255","Score":"72.45","KEGG ID":"C11456","MS1 Composite Spectrum":"(202.1082, 26208.42)(203.1064, 3840.41)(220.1188, 8881.28)(221.121, 1483.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.1765003","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=66.39, db=66.39, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.1765003","Ionization mode":"-","Mass":"184.0733","Retention Time":"4.1765003","Score":"66.39","KEGG ID":"C11456","MS1 Composite Spectrum":"(183.0659, 4076.33)(184.0702, 840.2)(229.0718, 989.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"cis-ACCP +1.161","Annotations":"cis-ACCP [ C7 H15 N2 O4 P, overall=46.65, db=46.65, CAS ID=777075-44-2, METLIN ID=45355 ]","CAS Number":"777075-44-2","ChEBI ID":"","Compound Name":"cis-ACCP +1.161","Ionization mode":"+","Mass":"222.0767","Retention Time":"1.161","Score":"46.65","KEGG ID":"","MS1 Composite Spectrum":"(245.0657, 3932.22)(240.111, 2573.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N2 O4 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Citrus Red No.2","Annotations":"Citrus Red No.2 [ C18 H16 N2 O3, overall=58.98, db=58.98, CAS ID=6358-53-8, KEGG ID=C19214, METLIN ID=72938 ]","CAS Number":"6358-53-8","ChEBI ID":"","Compound Name":"Citrus Red No.2","Ionization mode":"+","Mass":"330.0947","Retention Time":"1.379","Score":"58.98","KEGG ID":"C19214","MS1 Composite Spectrum":"(331.1019, 11713.33)(332.1103, 2497.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Clobetasol propionate","Annotations":"Clobetasol propionate [ C25 H32 Cl F O5, overall=75.29, db=75.29, CAS ID=25122-46-7, METLIN ID=1867 ]","CAS Number":"25122-46-7","ChEBI ID":"","Compound Name":"Clobetasol propionate","Ionization mode":"-","Mass":"526.215","Retention Time":"3.0384998","Score":"75.29","KEGG ID":"","MS1 Composite Spectrum":"(525.2077, 3335.44)(526.2105, 947.64)(527.2039, 1605.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 Cl F O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Clofazimine","Annotations":"Clofazimine [ C27 H22 Cl2 N4, overall=94.88, db=94.88, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ]","CAS Number":"2030-63-9","ChEBI ID":"","Compound Name":"Clofazimine","Ionization mode":"-","Mass":"532.1433","Retention Time":"7.4645004","Score":"94.88","KEGG ID":"C06915","MS1 Composite Spectrum":"(531.136, 6364.04)(532.1383, 1799.49)(533.1339, 4350.58)(534.1372, 1225.77)(535.1339, 574.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H22 Cl2 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Clofazimine -8.395","Annotations":"Clofazimine [ C27 H22 Cl2 N4, overall=92.55, db=92.55, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ]","CAS Number":"2030-63-9","ChEBI ID":"","Compound Name":"Clofazimine -8.395","Ionization mode":"-","Mass":"532.143","Retention Time":"8.395","Score":"92.55","KEGG ID":"C06915","MS1 Composite Spectrum":"(531.1357, 7785.46)(532.1372, 2391.07)(533.1337, 4640.02)(534.136, 1085.74)(535.1323, 789.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H22 Cl2 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CMP-N-acetylneuraminic acid -3.3475","Annotations":"CMP-N-acetylneuraminic acid [ C20 H31 N4 O16 P, overall=52.43, db=52.43, CAS ID=3063-71-6, KEGG ID=C00128, METLIN ID=434, HMP ID=HMDB01176 ]","CAS Number":"3063-71-6","ChEBI ID":"","Compound Name":"CMP-N-acetylneuraminic acid -3.3475","Ionization mode":"-","Mass":"674.1707","Retention Time":"3.3475","Score":"52.43","KEGG ID":"C00128","MS1 Composite Spectrum":"(673.1634, 2341.18)(674.1672, 1013.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N4 O16 P","Frequency":"2","HMP ID":"HMDB01176","LMP ID":""},{"Metabolite":"Colchicine","Annotations":"Colchicine [ C22 H25 N O6, overall=64.39, db=64.39, CAS ID=64-86-8, KEGG ID=C07592, METLIN ID=1911 ]","CAS Number":"64-86-8","ChEBI ID":"","Compound Name":"Colchicine","Ionization mode":"-","Mass":"399.1712","Retention Time":"6.5080004","Score":"64.39","KEGG ID":"C07592","MS1 Composite Spectrum":"(398.1639, 5577.66)(399.1673, 1303.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Convolvine","Annotations":"Convolvine [ C16 H21 N O4, overall=79.68, db=79.68, CAS ID=537-30-4, KEGG ID=C10856, METLIN ID=68634 ]","CAS Number":"537-30-4","ChEBI ID":"","Compound Name":"Convolvine","Ionization mode":"-","Mass":"291.1463","Retention Time":"5.474","Score":"79.68","KEGG ID":"C10856","MS1 Composite Spectrum":"(290.1391, 7924.7)(291.1419, 1743.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Costunolide","Annotations":"Costunolide [ C15 H20 O2, overall=76.90, db=76.90, CAS ID=553-21-9, KEGG ID=C09382, METLIN ID=67649 ]","CAS Number":"553-21-9","ChEBI ID":"","Compound Name":"Costunolide","Ionization mode":"+","Mass":"254.1283","Retention Time":"3.433","Score":"76.9","KEGG ID":"C09382","MS1 Composite Spectrum":"(255.1356, 11885.59)(256.1354, 2109.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Coumatetralyl","Annotations":"Coumatetralyl [ C19 H16 O3, overall=69.12, db=69.12, CAS ID=5836-29-3, KEGG ID=C16806, METLIN ID=71356 ]","CAS Number":"5836-29-3","ChEBI ID":"","Compound Name":"Coumatetralyl","Ionization mode":"+","Mass":"292.1095","Retention Time":"3.168","Score":"69.12","KEGG ID":"C16806","MS1 Composite Spectrum":"(293.1175, 5446.15)(294.1214, 1720.7)(310.1428, 4785.2)(311.15, 1788.51)(312.1484, 768.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Coumatetralyl +4.1685","Annotations":"Coumatetralyl [ C19 H16 O3, overall=18.65, db=18.65, CAS ID=5836-29-3, KEGG ID=C16806, METLIN ID=71356 ]","CAS Number":"5836-29-3","ChEBI ID":"","Compound Name":"Coumatetralyl +4.1685","Ionization mode":"+","Mass":"292.1074","Retention Time":"4.1685","Score":"18.65","KEGG ID":"C16806","MS1 Composite Spectrum":"(315.0969, 2218.61)(293.1137, 4361.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Coumermic acid","Annotations":"Coumermic acid [ C27 H21 N3 O10, overall=31.64, db=31.64, CAS ID=, KEGG ID=C12479, METLIN ID=64582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Coumermic acid","Ionization mode":"+","Mass":"569.1004","Retention Time":"6.6260004","Score":"31.64","KEGG ID":"C12479","MS1 Composite Spectrum":"(570.1077, 17370.92)(571.1081, 1367.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H21 N3 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Crenatine A","Annotations":"Crenatine A [ C34 H40 N4 O4, overall=70.45, db=70.45, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ]","CAS Number":"52801-20-4","ChEBI ID":"","Compound Name":"Crenatine A","Ionization mode":"-","Mass":"568.3047","Retention Time":"6.8125","Score":"70.45","KEGG ID":"C10002","MS1 Composite Spectrum":"(567.2979, 3891.4)(568.3017, 1571.95)(569.3074, 1031.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H40 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Crenatine A -6.9795","Annotations":"Crenatine A [ C34 H40 N4 O4, overall=74.56, db=74.56, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ]","CAS Number":"52801-20-4","ChEBI ID":"","Compound Name":"Crenatine A -6.9795","Ionization mode":"-","Mass":"568.3053","Retention Time":"6.9795","Score":"74.56","KEGG ID":"C10002","MS1 Composite Spectrum":"(567.2981, 3201.13)(568.3017, 956.55)(569.3012, 605.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H40 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Crenatine A -7.627","Annotations":"Crenatine A [ C34 H40 N4 O4, overall=82.91, db=82.91, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ]","CAS Number":"52801-20-4","ChEBI ID":"","Compound Name":"Crenatine A -7.627","Ionization mode":"-","Mass":"568.3051","Retention Time":"7.627","Score":"82.91","KEGG ID":"C10002","MS1 Composite Spectrum":"(567.2978, 7916.7)(568.3011, 2252.71)(569.3039, 1029.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H40 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Crotanecine +1.003","Annotations":"Crotanecine [ C8 H13 N O3, overall=46.84, db=46.84, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ]","CAS Number":"5096-50-4","ChEBI ID":"","Compound Name":"Crotanecine +1.003","Ionization mode":"+","Mass":"149.1068","Retention Time":"1.003","Score":"46.84","KEGG ID":"C10284","MS1 Composite Spectrum":"(172.0972, 5763.7)(150.1123, 3498.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cucurbitacin S","Annotations":"Cucurbitacin S [ C30 H42 O6, overall=49.30, db=49.30, Lipid ID=LMST01010116, KEGG ID=C08806, METLIN ID=41679 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cucurbitacin S","Ionization mode":"+","Mass":"489.7865","Retention Time":"12.379999","Score":"49.3","KEGG ID":"C08806","MS1 Composite Spectrum":"(507.8197, 2500.45)(997.606, 4147.33)(998.6094, 1479.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O6","Frequency":"2","HMP ID":"","LMP ID":"LMST01010116"},{"Metabolite":"Cumene","Annotations":"Cumene [ C9 H12, overall=71.64, db=71.64, CAS ID=98-82-8, KEGG ID=C14396, METLIN ID=70027 ]","CAS Number":"98-82-8","ChEBI ID":"","Compound Name":"Cumene","Ionization mode":"+","Mass":"142.0735","Retention Time":"1.1175001","Score":"71.64","KEGG ID":"C14396","MS1 Composite Spectrum":"(143.0816, 20276.74)(144.0909, 2505.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cyanotriphenylborate","Annotations":"Cyanotriphenylborate [ C19 H15 B N, overall=63.54, db=63.54, CAS ID=14568-16-2, KEGG ID=C13721, METLIN ID=69659 ]","CAS Number":"14568-16-2","ChEBI ID":"","Compound Name":"Cyanotriphenylborate","Ionization mode":"+","Mass":"266.1267","Retention Time":"5.389","Score":"63.54","KEGG ID":"C13721","MS1 Composite Spectrum":"(289.1178, 3799.74)(267.1327, 3909.76)(268.1294, 1794.27)(269.1371, 1463.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H15 B N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cyanotriphenylborate +1.6265","Annotations":"Cyanotriphenylborate [ C19 H15 B N, overall=48.85, db=48.85, CAS ID=14568-16-2, KEGG ID=C13721, METLIN ID=69659 ]","CAS Number":"14568-16-2","ChEBI ID":"","Compound Name":"Cyanotriphenylborate +1.6265","Ionization mode":"+","Mass":"266.127","Retention Time":"1.6265","Score":"48.85","KEGG ID":"C13721","MS1 Composite Spectrum":"(267.1341, 5209.61)(268.1276, 2470.53)(284.1651, 2038.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H15 B N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cycleanine +7.947","Annotations":"Cycleanine [ C38 H42 N2 O6, overall=73.71, db=73.71, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ]","CAS Number":"518-94-5","ChEBI ID":"","Compound Name":"Cycleanine +7.947","Ionization mode":"+","Mass":"622.3002","Retention Time":"7.947","Score":"73.71","KEGG ID":"C17387","MS1 Composite Spectrum":"(645.2899, 4813.52)(646.2945, 1762.97)(623.3074, 27224.62)(624.3102, 10878.59)(625.3133, 1482.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H42 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cycleanine +8.1725","Annotations":"Cycleanine [ C38 H42 N2 O6, overall=71.43, db=71.43, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ]","CAS Number":"518-94-5","ChEBI ID":"","Compound Name":"Cycleanine +8.1725","Ionization mode":"+","Mass":"622.3001","Retention Time":"8.1725","Score":"71.43","KEGG ID":"C17387","MS1 Composite Spectrum":"(645.2907, 2514.84)(623.3072, 16826.57)(624.3096, 6249.33)(625.3173, 1107.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H42 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cycloheximide","Annotations":"Cycloheximide [ C15 H23 N O4, overall=65.89, db=65.89, CAS ID=66-81-9, KEGG ID=C06685, METLIN ID=66493 ]","CAS Number":"66-81-9","ChEBI ID":"","Compound Name":"Cycloheximide","Ionization mode":"+","Mass":"281.162","Retention Time":"3.7354999","Score":"65.89","KEGG ID":"C06685","MS1 Composite Spectrum":"(282.1694, 7702.5)(283.1719, 2169.53)(299.1954, 1662.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"cyclohexylammonium +3.5630002","Annotations":"cyclohexylammonium [ C6 H13 N, overall=74.07, db=74.07, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ]","CAS Number":"108-91-8","ChEBI ID":"","Compound Name":"cyclohexylammonium +3.5630002","Ionization mode":"+","Mass":"99.1054","Retention Time":"3.5630002","Score":"74.07","KEGG ID":"C00571","MS1 Composite Spectrum":"(122.0961, 1254.95)(100.1127, 11508.58)(101.1146, 1439.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cycluron +1.806","Annotations":"Cycluron [ C11 H22 N2 O, overall=84.83, db=84.83, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ]","CAS Number":"2163-69-1","ChEBI ID":"","Compound Name":"Cycluron +1.806","Ionization mode":"+","Mass":"215.2006","Retention Time":"1.806","Score":"84.83","KEGG ID":"C19109","MS1 Composite Spectrum":"(216.2078, 49613.14)(217.2107, 6810.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cyflufenamid","Annotations":"Cyflufenamid [ C20 H17 F5 N2 O2, overall=81.41, db=81.41, KEGG ID=C18516, METLIN ID=72322 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cyflufenamid","Ionization mode":"-","Mass":"458.1257","Retention Time":"1.3895","Score":"81.41","KEGG ID":"C18516","MS1 Composite Spectrum":"(457.1184, 3761.06)(458.121, 921.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H17 F5 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=71.55, db=71.55, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester","Ionization mode":"+","Mass":"210.1262","Retention Time":"4.992","Score":"71.55","KEGG ID":"","MS1 Composite Spectrum":"(211.1338, 8157.12)(212.1352, 1577.82)(228.1573, 1657.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester +5.3450003","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=64.83, db=64.83, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester +5.3450003","Ionization mode":"+","Mass":"210.1267","Retention Time":"5.3450003","Score":"64.83","KEGG ID":"","MS1 Composite Spectrum":"(193.1232, 4971.88)(211.134, 16841.65)(212.1344, 3568.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cymoxanil -3.231","Annotations":"Cymoxanil [ C7 H10 N4 O3, overall=69.96, db=69.96, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ]","CAS Number":"57966-95-7","ChEBI ID":"","Compound Name":"Cymoxanil -3.231","Ionization mode":"-","Mass":"198.0751","Retention Time":"3.231","Score":"69.96","KEGG ID":"C18498","MS1 Composite Spectrum":"(197.0678, 3268.17)(198.0725, 520.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Lys His","Annotations":"Cys Lys His [ C15 H26 N6 O4 S, overall=46.94, db=46.94, METLIN ID=22280 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Lys His","Ionization mode":"+","Mass":"386.1749","Retention Time":"1.4015","Score":"46.94","KEGG ID":"","MS1 Composite Spectrum":"(387.1814, 3255.33)(404.2099, 1728.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N6 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Pro +3.4285002","Annotations":"Cys Pro [ C8 H14 N2 O3 S, overall=31.90, db=31.90, METLIN ID=24023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Pro +3.4285002","Ionization mode":"+","Mass":"213.1099","Retention Time":"3.4285002","Score":"31.9","KEGG ID":"","MS1 Composite Spectrum":"(236.1043, 6293.89)(214.119, 2942.08)(231.1433, 5770.09)(232.1536, 1635.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Thr His","Annotations":"Cys Thr His [ C13 H21 N5 O5 S, overall=90.85, db=90.85, METLIN ID=22138 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Thr His","Ionization mode":"-","Mass":"405.1304","Retention Time":"3.815","Score":"90.85","KEGG ID":"","MS1 Composite Spectrum":"(404.1232, 15034.9)(405.1252, 3251.37)(406.1238, 1112.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N5 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cytosine","Annotations":"Cytosine [ C4 H5 N3 O, overall=47.49, db=47.49, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ]","CAS Number":"71-30-7","ChEBI ID":"","Compound Name":"Cytosine","Ionization mode":"+","Mass":"111.0433","Retention Time":"1.019","Score":"47.49","KEGG ID":"C00380","MS1 Composite Spectrum":"(134.0332, 5218.68)(112.0504, 18018.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N3 O","Frequency":"2","HMP ID":"HMDB00630","LMP ID":""},{"Metabolite":"Darlingine +3.074","Annotations":"Darlingine [ C13 H17 N O2, overall=78.58, db=78.58, CAS ID=58471-10-6, KEGG ID=C10857, METLIN ID=68635 ]","CAS Number":"58471-10-6","ChEBI ID":"","Compound Name":"Darlingine +3.074","Ionization mode":"+","Mass":"241.1068","Retention Time":"3.074","Score":"78.58","KEGG ID":"C10857","MS1 Composite Spectrum":"(242.1141, 31823.02)(243.1198, 4726.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"D-Aspartic acid +1.1485","Annotations":"D-Aspartic acid [ C4 H7 N O4, overall=47.62, db=47.62, CAS ID=1783-96-6, KEGG ID=C00402, METLIN ID=63097 ]","CAS Number":"1783-96-6","ChEBI ID":"","Compound Name":"D-Aspartic acid +1.1485","Ionization mode":"+","Mass":"133.0372","Retention Time":"1.1485","Score":"47.62","KEGG ID":"C00402","MS1 Composite Spectrum":"(156.0257, 1635.47)(134.0448, 5749.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dauricine +6.7705","Annotations":"Dauricine [ C38 H44 N2 O6, overall=44.12, db=44.12, CAS ID=524-17-4, KEGG ID=C09419, METLIN ID=67681 ]","CAS Number":"524-17-4","ChEBI ID":"","Compound Name":"Dauricine +6.7705","Ionization mode":"+","Mass":"624.3152","Retention Time":"6.7705","Score":"44.12","KEGG ID":"C09419","MS1 Composite Spectrum":"(625.3224, 3957.02)(626.323, 1684.45)(627.3366, 1847.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H44 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deacetyldiltiazem","Annotations":"Deacetyldiltiazem [ C20 H24 N2 O3 S, overall=76.05, db=76.05, CAS ID=42399-40-6, METLIN ID=2271, HMP ID=HMDB02873 ]","CAS Number":"42399-40-6","ChEBI ID":"","Compound Name":"Deacetyldiltiazem","Ionization mode":"+","Mass":"389.1762","Retention Time":"1.401","Score":"76.05","KEGG ID":"","MS1 Composite Spectrum":"(390.1835, 19134.04)(391.1871, 4999.52)(392.1873, 3685.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O3 S","Frequency":"2","HMP ID":"HMDB02873","LMP ID":""},{"Metabolite":"Deacetylisoipecoside","Annotations":"Deacetylisoipecoside [ C25 H33 N O11, overall=46.23, db=46.23, CAS ID=, KEGG ID=C07304, METLIN ID=64419 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deacetylisoipecoside","Ionization mode":"+","Mass":"545.1829","Retention Time":"5.3575","Score":"46.23","KEGG ID":"C07304","MS1 Composite Spectrum":"(546.1902, 7347.37)(547.1937, 2575.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H33 N O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deazaflavin","Annotations":"Deazaflavin [ C11 H7 N3 O2, overall=41.81, db=41.81, KEGG ID=C01800, METLIN ID=65655 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deazaflavin","Ionization mode":"+","Mass":"230.0811","Retention Time":"1.633","Score":"41.81","KEGG ID":"C01800","MS1 Composite Spectrum":"(231.0865, 3219.87)(248.1148, 2455.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H7 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=56.45, db=56.45, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin","Ionization mode":"+","Mass":"614.3033","Retention Time":"6.948","Score":"56.45","KEGG ID":"C05148","MS1 Composite Spectrum":"(615.3106, 15166.32)(616.3165, 6265.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin -11.81","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=68.76, db=68.76, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin -11.81","Ionization mode":"-","Mass":"592.3241","Retention Time":"11.81","Score":"68.76","KEGG ID":"C05148","MS1 Composite Spectrum":"(591.3168, 3615.04)(592.3191, 1452.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Debromohymenialdisine","Annotations":"Debromohymenialdisine [ C11 H11 N5 O2, overall=47.11, db=47.11, KEGG ID=C19897, METLIN ID=73418 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Debromohymenialdisine","Ionization mode":"+","Mass":"114.0326","Retention Time":"1.6625","Score":"47.11","KEGG ID":"C19897","MS1 Composite Spectrum":"(132.0677, 1914.8)(246.0989, 2099.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Debromohymenialdisine -1.6155","Annotations":"Debromohymenialdisine [ C11 H11 N5 O2, overall=33.76, db=33.76, KEGG ID=C19897, METLIN ID=73418 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Debromohymenialdisine -1.6155","Ionization mode":"-","Mass":"245.0894","Retention Time":"1.6155","Score":"33.76","KEGG ID":"C19897","MS1 Composite Spectrum":"(549.1914, 1374.68)(244.0822, 2331.25)(290.0875, 4705.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Decanoyl m-Nitroaniline","Annotations":"Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=63.40, db=63.40, CAS ID=72298-61-4, METLIN ID=64925 ]","CAS Number":"72298-61-4","ChEBI ID":"","Compound Name":"Decanoyl m-Nitroaniline","Ionization mode":"+","Mass":"292.1797","Retention Time":"7.2985","Score":"63.4","KEGG ID":"","MS1 Composite Spectrum":"(315.1705, 2392.09)(293.1862, 7089.45)(294.19, 2359.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside -7.8605003","Annotations":"Decoside [ C30 H42 O9, overall=50.85, db=50.85, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside -7.8605003","Ionization mode":"-","Mass":"592.292","Retention Time":"7.8605003","Score":"50.85","KEGG ID":"C08860","MS1 Composite Spectrum":"(591.2837, 1858.37)(592.2862, 1118.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside -7.888","Annotations":"Decoside [ C30 H42 O9, overall=69.87, db=69.87, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside -7.888","Ionization mode":"-","Mass":"606.3032","Retention Time":"7.888","Score":"69.87","KEGG ID":"C08860","MS1 Composite Spectrum":"(605.2959, 7114.16)(606.2988, 2773.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydroabietamide","Annotations":"Dehydroabietamide [ C20 H29 N O, overall=73.18, db=73.18, CAS ID=, METLIN ID=44500 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydroabietamide","Ionization mode":"+","Mass":"321.2054","Retention Time":"4.264","Score":"73.18","KEGG ID":"","MS1 Composite Spectrum":"(322.2126, 17521.34)(323.2144, 3685.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydrofalcarinone +4.764","Annotations":"Dehydrofalcarinone [ C17 H20 O, overall=77.04, db=77.04, CAS ID=4117-05-9, KEGG ID=C08445, METLIN ID=66981 ]","CAS Number":"5/9/4117","ChEBI ID":"","Compound Name":"Dehydrofalcarinone +4.764","Ionization mode":"+","Mass":"262.1324","Retention Time":"4.764","Score":"77.04","KEGG ID":"C08445","MS1 Composite Spectrum":"(263.1397, 10446.72)(264.1436, 2513.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Demethylcitalopram","Annotations":"Demethylcitalopram [ C19 H19 F N2 O, overall=98.94, db=98.94, CAS ID=62498-67-3, KEGG ID=C16608, METLIN ID=1782 ]","CAS Number":"62498-67-3","ChEBI ID":"","Compound Name":"Demethylcitalopram","Ionization mode":"+","Mass":"310.1484","Retention Time":"7.2475004","Score":"98.94","KEGG ID":"C16608","MS1 Composite Spectrum":"(311.1557, 90722.41)(312.1591, 19396.01)(313.1622, 3404.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 F N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxygedunol Acetate","Annotations":"Deoxygedunol Acetate [ C30 H38 O7, overall=72.56, db=72.56, CAS ID=, METLIN ID=43710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxygedunol Acetate","Ionization mode":"-","Mass":"510.2629","Retention Time":"8.3525","Score":"72.56","KEGG ID":"","MS1 Composite Spectrum":"(509.2556, 4358.83)(510.2603, 1444.5)(511.2623, 913.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H38 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxygomisin A","Annotations":"Deoxygomisin A [ C23 H28 O6, overall=71.77, db=71.77, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ]","CAS Number":"82467-52-5","ChEBI ID":"","Compound Name":"Deoxygomisin A","Ionization mode":"-","Mass":"400.1905","Retention Time":"5.792","Score":"71.77","KEGG ID":"C10555","MS1 Composite Spectrum":"(399.1833, 3805.04)(400.1788, 1033.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxygomisin A -6.42","Annotations":"Deoxygomisin A [ C23 H28 O6, overall=64.32, db=64.32, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ]","CAS Number":"82467-52-5","ChEBI ID":"","Compound Name":"Deoxygomisin A -6.42","Ionization mode":"-","Mass":"400.1904","Retention Time":"6.42","Score":"64.32","KEGG ID":"C10555","MS1 Composite Spectrum":"(399.1831, 4300.42)(400.1857, 767.63)(401.183, 679.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxygomisin A -7.4995003","Annotations":"Deoxygomisin A [ C23 H28 O6, overall=58.16, db=58.16, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ]","CAS Number":"82467-52-5","ChEBI ID":"","Compound Name":"Deoxygomisin A -7.4995003","Ionization mode":"-","Mass":"400.1907","Retention Time":"7.4995003","Score":"58.16","KEGG ID":"C10555","MS1 Composite Spectrum":"(399.1834, 6185.07)(400.187, 1039.72)(401.1929, 871.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxyguanidinoproclavaminic acid -1.128","Annotations":"Deoxyguanidinoproclavaminic acid [ C9 H16 N4 O3, overall=86.66, db=86.66, CAS ID=, KEGG ID=C06656, METLIN ID=64561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxyguanidinoproclavaminic acid -1.128","Ionization mode":"-","Mass":"228.1219","Retention Time":"1.128","Score":"86.66","KEGG ID":"C06656","MS1 Composite Spectrum":"(227.1147, 16190.07)(228.1176, 1647.55)(287.1352, 783.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxymiroestrol +11.6095","Annotations":"Deoxymiroestrol [ C20 H22 O5, overall=63.66, db=63.66, KEGG ID=C18164, METLIN ID=72068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxymiroestrol +11.6095","Ionization mode":"+","Mass":"364.1289","Retention Time":"11.6095","Score":"63.66","KEGG ID":"C18164","MS1 Composite Spectrum":"(365.1362, 4918.08)(366.1397, 1860.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Depdecin","Annotations":"Depdecin [ C11 H16 O5, overall=76.23, db=76.23, Lipid ID=LMFA05000013, METLIN ID=36470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Depdecin","Ionization mode":"+","Mass":"228.1","Retention Time":"4.0550003","Score":"76.23","KEGG ID":"","MS1 Composite Spectrum":"(211.0963, 1228.58)(251.0906, 4008.69)(229.1073, 36971.65)(230.1106, 7020.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000013"},{"Metabolite":"Descarboethoxyloratadine +5.211","Annotations":"Descarboethoxyloratadine [ C19 H19 Cl N2, overall=50.85, db=50.85, CAS ID=100643-71-8, METLIN ID=1022 ]","CAS Number":"100643-71-8","ChEBI ID":"","Compound Name":"Descarboethoxyloratadine +5.211","Ionization mode":"+","Mass":"327.1506","Retention Time":"5.211","Score":"50.85","KEGG ID":"","MS1 Composite Spectrum":"(328.1579, 7062.28)(329.1594, 2718.34)(330.1665, 2121.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 Cl N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Desethyl-N-acetylprocainamide","Annotations":"Desethyl-N-acetylprocainamide [ C13 H19 N3 O2, overall=76.50, db=76.50, CAS ID=72040-49-4, METLIN ID=2103 ]","CAS Number":"72040-49-4","ChEBI ID":"","Compound Name":"Desethyl-N-acetylprocainamide","Ionization mode":"+","Mass":"249.1479","Retention Time":"1.1275","Score":"76.5","KEGG ID":"","MS1 Composite Spectrum":"(250.1552, 8742.56)(251.1562, 1778.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Desmetryn +1.628","Annotations":"Desmetryn [ C8 H15 N5 S, overall=36.36, db=36.36, CAS ID=1014-69-3, KEGG ID=C19100, METLIN ID=72842 ]","CAS Number":"1014-69-3","ChEBI ID":"","Compound Name":"Desmetryn +1.628","Ionization mode":"+","Mass":"213.1071","Retention Time":"1.628","Score":"36.36","KEGG ID":"C19100","MS1 Composite Spectrum":"(236.0999, 1351.43)(214.1151, 4661.33)(231.1403, 5353.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dexfenfluramine","Annotations":"Dexfenfluramine [ C12 H16 F3 N, overall=61.85, db=61.85, CAS ID=3239-44-9, METLIN ID=1956 ]","CAS Number":"3239-44-9","ChEBI ID":"","Compound Name":"Dexfenfluramine","Ionization mode":"+","Mass":"253.1071","Retention Time":"1.175","Score":"61.85","KEGG ID":"","MS1 Composite Spectrum":"(254.1144, 6913.14)(255.11, 2817.31)(256.1206, 2995.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 F3 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.606501","Annotations":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C47 H80 O5, overall=56.97, db=56.97, Lipid ID=LMGL02010293, CAS ID=, METLIN ID=4668 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.606501","Ionization mode":"+","Mass":"724.6031","Retention Time":"13.606501","Score":"56.97","KEGG ID":"","MS1 Composite Spectrum":"(747.5929, 13167.45)(748.5957, 5480.98)(742.6345, 4400.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 O5","Frequency":"2","HMP ID":"","LMP ID":"LMGL02010293"},{"Metabolite":"DG(24:1(15Z)/20:0/0:0)","Annotations":"DG(24:1(15Z)/20:0/0:0) [ C47 H90 O5, overall=50.81, db=50.81, METLIN ID=59292, HMP ID=HMDB07832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(24:1(15Z)/20:0/0:0)","Ionization mode":"+","Mass":"751.7085","Retention Time":"0.8995","Score":"50.81","KEGG ID":"","MS1 Composite Spectrum":"(752.7162, 6325.6)(753.7366, 1368.44)(754.7072, 5443.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H90 O5","Frequency":"2","HMP ID":"HMDB07832","LMP ID":""},{"Metabolite":"D-Glucosyldihydrosphingosine","Annotations":"D-Glucosyldihydrosphingosine [ C24 H49 N O7, overall=77.85, db=77.85, KEGG ID=C03858, METLIN ID=66066 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Glucosyldihydrosphingosine","Ionization mode":"+","Mass":"463.3503","Retention Time":"12.932","Score":"77.85","KEGG ID":"C03858","MS1 Composite Spectrum":"(464.3576, 5726.26)(465.36, 1664.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H49 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diacetyl -1.388","Annotations":"Diacetyl [ C4 H6 O2, overall=23.22, db=23.22, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ]","CAS Number":"431-03-8","ChEBI ID":"","Compound Name":"Diacetyl -1.388","Ionization mode":"-","Mass":"86.037","Retention Time":"1.388","Score":"23.22","KEGG ID":"C00741","MS1 Composite Spectrum":"(217.0721, 3145.69)(218.0663, 1234.14)(85.03, 1651.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O2","Frequency":"2","HMP ID":"HMDB03407","LMP ID":""},{"Metabolite":"DIBOA","Annotations":"DIBOA [ C8 H7 N O4, overall=77.97, db=77.97, CAS ID=17359-54-5, KEGG ID=C15770, METLIN ID=64531 ]","CAS Number":"17359-54-5","ChEBI ID":"","Compound Name":"DIBOA","Ionization mode":"-","Mass":"181.0362","Retention Time":"3.815","Score":"77.97","KEGG ID":"C15770","MS1 Composite Spectrum":"(180.0289, 14506.17)(181.0322, 1058.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"DIBOA +0.925","Annotations":"DIBOA [ C8 H7 N O4, overall=46.72, db=46.72, CAS ID=17359-54-5, KEGG ID=C15770, METLIN ID=64531 ]","CAS Number":"17359-54-5","ChEBI ID":"","Compound Name":"DIBOA +0.925","Ionization mode":"+","Mass":"159.0551","Retention Time":"0.925","Score":"46.72","KEGG ID":"C15770","MS1 Composite Spectrum":"(182.0452, 3992.6)(160.0612, 3854.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl phthalate","Annotations":"Dibutyl phthalate [ C16 H22 O4, overall=71.47, db=71.47, CAS ID=84-74-2, KEGG ID=C14214, METLIN ID=69881 ]","CAS Number":"84-74-2","ChEBI ID":"","Compound Name":"Dibutyl phthalate","Ionization mode":"+","Mass":"300.1345","Retention Time":"1.1435001","Score":"71.47","KEGG ID":"C14214","MS1 Composite Spectrum":"(301.1418, 12409.13)(302.1434, 3107.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate +1.612","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=42.88, db=42.88, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate +1.612","Ionization mode":"+","Mass":"252.1365","Retention Time":"1.612","Score":"42.88","KEGG ID":"C19143","MS1 Composite Spectrum":"(275.1281, 1553.53)(253.1408, 4523.57)(254.1388, 1412.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate +8.201","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=64.76, db=64.76, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate +8.201","Ionization mode":"+","Mass":"230.1527","Retention Time":"8.201","Score":"64.76","KEGG ID":"C19143","MS1 Composite Spectrum":"(253.1418, 7955.23)(254.1471, 1695.94)(231.1604, 3512.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate -5.2425003","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=86.69, db=86.69, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate -5.2425003","Ionization mode":"-","Mass":"230.1514","Retention Time":"5.2425003","Score":"86.69","KEGG ID":"C19143","MS1 Composite Spectrum":"(229.1445, 7651.37)(230.1478, 923.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate -5.2720003","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=80.59, db=80.59, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate -5.2720003","Ionization mode":"-","Mass":"230.1517","Retention Time":"5.2720003","Score":"80.59","KEGG ID":"C19143","MS1 Composite Spectrum":"(229.1444, 6691.9)(230.1471, 1189.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dicamba +0.8355","Annotations":"Dicamba [ C8 H6 Cl2 O3, overall=51.01, db=51.01, CAS ID=1918-00-9, KEGG ID=C18597, METLIN ID=44584 ]","CAS Number":"1918-00-9","ChEBI ID":"","Compound Name":"Dicamba +0.8355","Ionization mode":"+","Mass":"255.0087","Retention Time":"0.8355","Score":"51.01","KEGG ID":"C18597","MS1 Composite Spectrum":"(238.0055, 35974.05)(239.0068, 12490.87)(240.0033, 13752.28)(256.0156, 4223.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 Cl2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Didanosine","Annotations":"Didanosine [ C10 H12 N4 O3, overall=47.06, db=47.06, CAS ID=69655-05-6, KEGG ID=C06953, METLIN ID=1998 ]","CAS Number":"69655-05-6","ChEBI ID":"","Compound Name":"Didanosine","Ionization mode":"+","Mass":"236.0903","Retention Time":"2.0205002","Score":"47.06","KEGG ID":"C06953","MS1 Composite Spectrum":"(259.0798, 6228.5)(254.1236, 4620.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Di-demethylcitalopram","Annotations":"Di-demethylcitalopram [ C18 H17 F N2 O, overall=91.59, db=91.59, CAS ID=62498-69-5, KEGG ID=C16609, METLIN ID=1783 ]","CAS Number":"62498-69-5","ChEBI ID":"","Compound Name":"Di-demethylcitalopram","Ionization mode":"+","Mass":"296.1328","Retention Time":"7.102","Score":"91.59","KEGG ID":"C16609","MS1 Composite Spectrum":"(297.1402, 22239.64)(298.1439, 3708.55)(299.1459, 1210.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H17 F N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethatyl-ethyl","Annotations":"Diethatyl-ethyl [ C16 H22 Cl N O3, overall=87.74, db=87.74, CAS ID=38727-55-8, KEGG ID=C19051, METLIN ID=72800 ]","CAS Number":"38727-55-8","ChEBI ID":"","Compound Name":"Diethatyl-ethyl","Ionization mode":"-","Mass":"311.1277","Retention Time":"7.3975","Score":"87.74","KEGG ID":"C19051","MS1 Composite Spectrum":"(310.1205, 5855.13)(311.125, 926.39)(312.1185, 2067.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 Cl N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate -3.4299998","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=82.27, db=82.27, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate -3.4299998","Ionization mode":"-","Mass":"202.0838","Retention Time":"3.4299998","Score":"82.27","KEGG ID":"C04067","MS1 Composite Spectrum":"(201.0765, 17866.87)(202.0796, 2434.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate -3.8175","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=99.39, db=99.39, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate -3.8175","Ionization mode":"-","Mass":"202.0839","Retention Time":"3.8175","Score":"99.39","KEGG ID":"C04067","MS1 Composite Spectrum":"(201.0766, 99891.57)(202.0801, 11048.57)(203.082, 1571.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl sulfate","Annotations":"Diethyl sulfate [ C4 H10 O4 S, overall=44.09, db=44.09, CAS ID=64-67-5, KEGG ID=C14706, METLIN ID=70277 ]","CAS Number":"64-67-5","ChEBI ID":"","Compound Name":"Diethyl sulfate","Ionization mode":"+","Mass":"154.0305","Retention Time":"1.2739999","Score":"44.09","KEGG ID":"C14706","MS1 Composite Spectrum":"(177.0205, 3373.76)(172.0646, 3654.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diflubenzuron","Annotations":"Diflubenzuron [ C14 H9 Cl F2 N2 O2, overall=46.83, db=46.83, CAS ID=35367-38-5, KEGG ID=C14427, METLIN ID=70053 ]","CAS Number":"35367-38-5","ChEBI ID":"","Compound Name":"Diflubenzuron","Ionization mode":"-","Mass":"310.029","Retention Time":"3.263","Score":"46.83","KEGG ID":"C14427","MS1 Composite Spectrum":"(309.0213, 1390.97)(369.0427, 975.09)(355.0272, 22886.17)(356.03, 3415.66)(357.0287, 1668.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl F2 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diflunisal","Annotations":"Diflunisal [ C13 H8 F2 O3, overall=50.18, db=50.18, CAS ID=22494-42-4, KEGG ID=C01691, METLIN ID=2029 ]","CAS Number":"22494-42-4","ChEBI ID":"","Compound Name":"Diflunisal","Ionization mode":"+","Mass":"272.0252","Retention Time":"6.461","Score":"50.18","KEGG ID":"C01691","MS1 Composite Spectrum":"(273.0324, 10406.35)(274.0344, 2016.43)(275.0334, 2104.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 F2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroaceanthrylene","Annotations":"Dihydroaceanthrylene [ C16 H12, overall=84.62, db=84.62, CAS ID=641-48-5, KEGG ID=C19401, METLIN ID=73104 ]","CAS Number":"641-48-5","ChEBI ID":"","Compound Name":"Dihydroaceanthrylene","Ionization mode":"+","Mass":"226.0753","Retention Time":"4.8845","Score":"84.62","KEGG ID":"C19401","MS1 Composite Spectrum":"(227.0826, 40990.82)(228.0858, 6144.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroartemisinin","Annotations":"Dihydroartemisinin [ C15 H24 O5, overall=84.79, db=84.79, CAS ID=71939-50-9, METLIN ID=1119 ]","CAS Number":"71939-50-9","ChEBI ID":"","Compound Name":"Dihydroartemisinin","Ionization mode":"-","Mass":"284.1619","Retention Time":"5.533","Score":"84.79","KEGG ID":"","MS1 Composite Spectrum":"(283.1547, 13049.41)(284.1577, 2284.15)(329.1584, 755.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrocelastrol","Annotations":"Dihydrocelastrol [ C29 H40 O4, overall=78.84, db=78.84, CAS ID=, METLIN ID=44189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrocelastrol","Ionization mode":"-","Mass":"452.2926","Retention Time":"7.7625","Score":"78.84","KEGG ID":"","MS1 Composite Spectrum":"(451.2854, 6371.66)(452.2877, 1801.59)(497.2902, 971.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroceramide C2","Annotations":"Dihydroceramide C2 [ C20 H41 N O3, overall=85.17, db=85.17, CAS ID=13031-64-6, METLIN ID=43402 ]","CAS Number":"13031-64-6","ChEBI ID":"","Compound Name":"Dihydroceramide C2","Ionization mode":"+","Mass":"343.3086","Retention Time":"6.8555","Score":"85.17","KEGG ID":"","MS1 Composite Spectrum":"(344.3159, 16724.28)(345.319, 3659.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrolevobunolol +8.8165","Annotations":"Dihydrolevobunolol [ C17 H27 N O3, overall=98.41, db=98.41, CAS ID=, METLIN ID=939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrolevobunolol +8.8165","Ionization mode":"+","Mass":"315.1815","Retention Time":"8.8165","Score":"98.41","KEGG ID":"","MS1 Composite Spectrum":"(316.1888, 127204.44)(317.1924, 22723.7)(318.1945, 3311.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"dihydrophaseic acid 4-O-beta-D-glucoside","Annotations":"dihydrophaseic acid 4-O-beta-D-glucoside [ C21 H32 O10, overall=59.63, db=59.63, METLIN ID=53369 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dihydrophaseic acid 4-O-beta-D-glucoside","Ionization mode":"+","Mass":"461.226","Retention Time":"3.4299998","Score":"59.63","KEGG ID":"","MS1 Composite Spectrum":"(462.2314, 5529.54)(463.2376, 2460.69)(464.2422, 2879.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M1 -5.468","Annotations":"Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=79.92, db=79.92, CAS ID=, METLIN ID=1555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M1 -5.468","Ionization mode":"-","Mass":"324.1679","Retention Time":"5.468","Score":"79.92","KEGG ID":"","MS1 Composite Spectrum":"(323.1607, 7102.37)(324.1636, 1615.13)(305.1501, 1041.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=57.13, db=57.13, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2","Ionization mode":"+","Mass":"324.1693","Retention Time":"3.593","Score":"57.13","KEGG ID":"","MS1 Composite Spectrum":"(325.1766, 11658.69)(326.1777, 4357.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +1.393","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=36.02, db=36.02, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +1.393","Ionization mode":"+","Mass":"268.1423","Retention Time":"1.393","Score":"36.02","KEGG ID":"","MS1 Composite Spectrum":"(269.1501, 10636.99)(270.1437, 4071.7)(286.1822, 3403.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +1.6185","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=17.98, db=17.98, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +1.6185","Ionization mode":"+","Mass":"268.1423","Retention Time":"1.6185","Score":"17.98","KEGG ID":"","MS1 Composite Spectrum":"(269.1496, 9952.0)(270.1466, 3600.63)(271.1397, 2853.78)(286.1771, 3512.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +4.1525","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=84.54, db=84.54, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +4.1525","Ionization mode":"+","Mass":"268.1434","Retention Time":"4.1525","Score":"84.54","KEGG ID":"","MS1 Composite Spectrum":"(291.1354, 2195.29)(269.1503, 13461.69)(270.1529, 1884.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +4.6635","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=64.61, db=64.61, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +4.6635","Ionization mode":"+","Mass":"268.1425","Retention Time":"4.6635","Score":"64.61","KEGG ID":"","MS1 Composite Spectrum":"(291.1343, 2112.55)(269.15, 6061.48)(270.1524, 1721.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dikegulac","Annotations":"Dikegulac [ C12 H18 O7, overall=47.28, db=47.28, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ]","CAS Number":"18467-77-1","ChEBI ID":"","Compound Name":"Dikegulac","Ionization mode":"+","Mass":"291.1326","Retention Time":"1.1159999","Score":"47.28","KEGG ID":"C18825","MS1 Composite Spectrum":"(274.1335, 1933.82)(292.1398, 6054.29)(293.1376, 2534.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dillenetin 5-glucoside-7-glucuronide","Annotations":"Dillenetin 5-glucoside-7-glucuronide [ C29 H32 O18, overall=59.56, db=59.56, Lipid ID=LMPK12112410, METLIN ID=50826 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dillenetin 5-glucoside-7-glucuronide","Ionization mode":"+","Mass":"668.1587","Retention Time":"6.8605003","Score":"59.56","KEGG ID":"","MS1 Composite Spectrum":"(669.1659, 19093.35)(670.1698, 1414.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H32 O18","Frequency":"2","HMP ID":"","LMP ID":"LMPK12112410"},{"Metabolite":"Dimepiperate +1.6185","Annotations":"Dimepiperate [ C15 H21 N O S, overall=35.58, db=35.58, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ]","CAS Number":"61432-55-1","ChEBI ID":"","Compound Name":"Dimepiperate +1.6185","Ionization mode":"+","Mass":"263.137","Retention Time":"1.6185","Score":"35.58","KEGG ID":"C14571","MS1 Composite Spectrum":"(264.1443, 7794.43)(265.1384, 2287.24)(266.1484, 3088.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethachlor","Annotations":"Dimethachlor [ C13 H18 Cl N O2, overall=96.02, db=96.02, CAS ID=50563-36-5, KEGG ID=C18718, METLIN ID=72494 ]","CAS Number":"50563-36-5","ChEBI ID":"","Compound Name":"Dimethachlor","Ionization mode":"+","Mass":"255.1034","Retention Time":"5.865","Score":"96.02","KEGG ID":"C18718","MS1 Composite Spectrum":"(238.1004, 14616.0)(239.1072, 2956.43)(240.0984, 4645.02)(256.1107, 52461.11)(257.1145, 8101.75)(258.1082, 17903.89)(259.1121, 2693.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 Cl N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoterb","Annotations":"Dinoterb [ C10 H12 N2 O5, overall=85.26, db=85.26, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ]","CAS Number":"1420-07-1","ChEBI ID":"","Compound Name":"Dinoterb","Ionization mode":"-","Mass":"240.0746","Retention Time":"3.08","Score":"85.26","KEGG ID":"C18671","MS1 Composite Spectrum":"(239.0674, 13144.26)(240.0714, 1462.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dioscorine","Annotations":"Dioscorine [ C13 H19 N O2, overall=84.93, db=84.93, CAS ID=3329-91-7, KEGG ID=C10142, METLIN ID=68148 ]","CAS Number":"3329-91-7","ChEBI ID":"","Compound Name":"Dioscorine","Ionization mode":"+","Mass":"221.1423","Retention Time":"4.3645","Score":"84.93","KEGG ID":"C10142","MS1 Composite Spectrum":"(222.1496, 29176.89)(223.1525, 4172.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dioxacarb +3.646","Annotations":"Dioxacarb [ C11 H13 N O4, overall=41.35, db=41.35, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb +3.646","Ionization mode":"+","Mass":"223.0855","Retention Time":"3.646","Score":"41.35","KEGG ID":"C18953","MS1 Composite Spectrum":"(246.0749, 4278.68)(224.0932, 4036.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylmethylphosphine","Annotations":"Diphenylmethylphosphine [ C13 H13 P, overall=38.80, db=38.80, CAS ID=1486-28-8, METLIN ID=518 ]","CAS Number":"1486-28-8","ChEBI ID":"","Compound Name":"Diphenylmethylphosphine","Ionization mode":"+","Mass":"217.1008","Retention Time":"0.94149995","Score":"38.8","KEGG ID":"","MS1 Composite Spectrum":"(218.1079, 6718.87)(435.2106, 1995.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylmethylphosphine oxide","Annotations":"Diphenylmethylphosphine oxide [ C13 H13 O P, overall=73.17, db=73.17, CAS ID=2129-89-7, METLIN ID=519 ]","CAS Number":"2129-89-7","ChEBI ID":"","Compound Name":"Diphenylmethylphosphine oxide","Ionization mode":"-","Mass":"216.0685","Retention Time":"0.86899996","Score":"73.17","KEGG ID":"","MS1 Composite Spectrum":"(215.0614, 2635.95)(261.0668, 13615.84)(262.0698, 1988.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 O P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Disperse Blue 1","Annotations":"Disperse Blue 1 [ C14 H12 N4 O2, overall=79.98, db=79.98, CAS ID=2475-45-8, KEGG ID=C19236, METLIN ID=72959 ]","CAS Number":"2475-45-8","ChEBI ID":"","Compound Name":"Disperse Blue 1","Ionization mode":"+","Mass":"285.1218","Retention Time":"1.5595","Score":"79.98","KEGG ID":"C19236","MS1 Composite Spectrum":"(286.1291, 19707.49)(287.1318, 4251.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"DMPO +4.5585003","Annotations":"DMPO [ C6 H11 N O, overall=71.39, db=71.39, CAS ID=3317-61-1, METLIN ID=64638 ]","CAS Number":"3317-61-1","ChEBI ID":"","Compound Name":"DMPO +4.5585003","Ionization mode":"+","Mass":"113.0841","Retention Time":"4.5585003","Score":"71.39","KEGG ID":"","MS1 Composite Spectrum":"(114.0913, 13086.92)(115.093, 1810.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Docosahexaenoyl Glycine +5.3900003","Annotations":"Docosahexaenoyl Glycine [ C24 H35 N O3, overall=47.21, db=47.21, CAS ID=132850-40-9, METLIN ID=62993 ]","CAS Number":"132850-40-9","ChEBI ID":"","Compound Name":"Docosahexaenoyl Glycine +5.3900003","Ionization mode":"+","Mass":"390.2181","Retention Time":"5.3900003","Score":"47.21","KEGG ID":"","MS1 Composite Spectrum":"(408.2513, 8783.35)(798.4684, 3208.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Docosahexaenoyl Serotonin +6.1330004","Annotations":"Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=71.74, db=71.74, CAS ID=283601-58-1, METLIN ID=62951 ]","CAS Number":"283601-58-1","ChEBI ID":"","Compound Name":"Docosahexaenoyl Serotonin +6.1330004","Ionization mode":"+","Mass":"508.305","Retention Time":"6.1330004","Score":"71.74","KEGG ID":"","MS1 Composite Spectrum":"(509.3123, 8810.94)(510.318, 3302.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Docosahexaenoyl Serotonin +9.9995","Annotations":"Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=71.22, db=71.22, CAS ID=283601-58-1, METLIN ID=62951 ]","CAS Number":"283601-58-1","ChEBI ID":"","Compound Name":"Docosahexaenoyl Serotonin +9.9995","Ionization mode":"+","Mass":"508.3047","Retention Time":"9.9995","Score":"71.22","KEGG ID":"","MS1 Composite Spectrum":"(509.312, 4664.95)(510.318, 1651.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dolastatin 16","Annotations":"Dolastatin 16 [ C47 H70 N6 O10, overall=75.54, db=75.54, METLIN ID=65416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dolastatin 16","Ionization mode":"-","Mass":"878.5198","Retention Time":"7.459","Score":"75.54","KEGG ID":"","MS1 Composite Spectrum":"(877.5125, 7065.67)(878.5156, 3990.0)(879.5163, 1748.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H70 N6 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dolichotheline","Annotations":"Dolichotheline [ C10 H17 N3 O, overall=85.49, db=85.49, CAS ID=23100-08-5, KEGG ID=C16696, METLIN ID=71289 ]","CAS Number":"23100-08-5","ChEBI ID":"","Compound Name":"Dolichotheline","Ionization mode":"+","Mass":"195.1378","Retention Time":"4.1","Score":"85.49","KEGG ID":"C16696","MS1 Composite Spectrum":"(196.1451, 83695.77)(197.1481, 10127.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dopamine 3-O-sulfate -3.3715","Annotations":"Dopamine 3-O-sulfate [ C8 H11 N O5 S, overall=66.76, db=66.76, CAS ID=51317-41-0, KEGG ID=C13690, METLIN ID=58380, HMP ID=HMDB06275 ]","CAS Number":"51317-41-0","ChEBI ID":"","Compound Name":"Dopamine 3-O-sulfate -3.3715","Ionization mode":"-","Mass":"233.0357","Retention Time":"3.3715","Score":"66.76","KEGG ID":"C13690","MS1 Composite Spectrum":"(232.0284, 5276.55)(233.0303, 920.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O5 S","Frequency":"2","HMP ID":"HMDB06275","LMP ID":""},{"Metabolite":"Dothistromin","Annotations":"Dothistromin [ C18 H12 O9, overall=78.99, db=78.99, CAS ID=31456-72-1, KEGG ID=C10334, METLIN ID=68254 ]","CAS Number":"31456-72-1","ChEBI ID":"","Compound Name":"Dothistromin","Ionization mode":"-","Mass":"372.0505","Retention Time":"4.0385","Score":"78.99","KEGG ID":"C10334","MS1 Composite Spectrum":"(371.0432, 36245.07)(372.0462, 5930.51)(373.0443, 2492.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H12 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"D-Phenyllactic acid","Annotations":"D-Phenyllactic acid [ C9 H10 O3, overall=46.80, db=46.80, METLIN ID=5547, HMP ID=HMDB00563 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phenyllactic acid","Ionization mode":"+","Mass":"166.0636","Retention Time":"5.6204996","Score":"46.8","KEGG ID":"","MS1 Composite Spectrum":"(149.0602, 2950.8)(189.0526, 6072.17)(167.0714, 1790.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O3","Frequency":"2","HMP ID":"HMDB00563","LMP ID":""},{"Metabolite":"D-Phe-Pro-Arg-CH2Cl +9.0835","Annotations":"D-Phe-Pro-Arg-CH2Cl [ C21 H31 Cl N6 O3, overall=56.79, db=56.79, KEGG ID=C02828, METLIN ID=65847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phe-Pro-Arg-CH2Cl +9.0835","Ionization mode":"+","Mass":"467.2421","Retention Time":"9.0835","Score":"56.79","KEGG ID":"C02828","MS1 Composite Spectrum":"(468.2493, 9219.45)(469.2504, 2854.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 Cl N6 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dyphylline +1.091","Annotations":"Dyphylline [ C10 H14 N4 O4, overall=86.60, db=86.60, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ]","CAS Number":"479-18-5","ChEBI ID":"","Compound Name":"Dyphylline +1.091","Ionization mode":"+","Mass":"254.1011","Retention Time":"1.091","Score":"86.6","KEGG ID":"C07819","MS1 Composite Spectrum":"(277.0904, 17588.1)(278.0932, 2299.41)(272.1335, 2582.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dyphylline +1.308","Annotations":"Dyphylline [ C10 H14 N4 O4, overall=79.79, db=79.79, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ]","CAS Number":"479-18-5","ChEBI ID":"","Compound Name":"Dyphylline +1.308","Ionization mode":"+","Mass":"276.0827","Retention Time":"1.308","Score":"79.79","KEGG ID":"C07819","MS1 Composite Spectrum":"(277.09, 30027.54)(278.0952, 4110.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"E-64 +3.1585002","Annotations":"E-64 [ C15 H27 N5 O5, overall=60.77, db=60.77, CAS ID=66701-25-5, KEGG ID=C01341, METLIN ID=44981 ]","CAS Number":"66701-25-5","ChEBI ID":"","Compound Name":"E-64 +3.1585002","Ionization mode":"+","Mass":"357.2007","Retention Time":"3.1585002","Score":"60.77","KEGG ID":"C01341","MS1 Composite Spectrum":"(380.1843, 1058.64)(358.208, 7676.92)(359.2077, 2158.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Elaeokanine C","Annotations":"Elaeokanine C [ C12 H21 N O2, overall=78.58, db=78.58, CAS ID=33023-03-9, KEGG ID=C10592, METLIN ID=68413 ]","CAS Number":"33023-03-9","ChEBI ID":"","Compound Name":"Elaeokanine C","Ionization mode":"+","Mass":"228.1844","Retention Time":"5.8025","Score":"78.58","KEGG ID":"C10592","MS1 Composite Spectrum":"(229.1917, 12658.53)(230.1948, 2445.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal -1.188","Annotations":"Endothal [ C8 H10 O5, overall=83.32, db=83.32, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -1.188","Ionization mode":"-","Mass":"186.0531","Retention Time":"1.188","Score":"83.32","KEGG ID":"C18724","MS1 Composite Spectrum":"(185.0456, 6970.79)(186.049, 865.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine +3.3235","Annotations":"Enicoflavine [ C10 H13 N O4, overall=59.00, db=59.00, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine +3.3235","Ionization mode":"+","Mass":"211.0864","Retention Time":"3.3235","Score":"59","KEGG ID":"C09946","MS1 Composite Spectrum":"(212.0937, 13384.28)(213.0982, 2281.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"ent-15-epi-15-F2c-IsoP","Annotations":"ent-15-epi-15-F2c-IsoP [ C20 H34 O5, overall=75.92, db=75.92, Lipid ID=LMFA03110027, METLIN ID=45997 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-15-epi-15-F2c-IsoP","Ionization mode":"-","Mass":"354.2392","Retention Time":"7.6499996","Score":"75.92","KEGG ID":"","MS1 Composite Spectrum":"(353.2319, 8208.16)(354.2356, 2099.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA03110027"},{"Metabolite":"ent-8-iso Prostaglandin F2?","Annotations":"ent-8-iso Prostaglandin F2? [ C20 H34 O5, overall=77.26, db=77.26, METLIN ID=45340 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-8-iso Prostaglandin F2?","Ionization mode":"+","Mass":"376.2225","Retention Time":"7.6525","Score":"77.26","KEGG ID":"","MS1 Composite Spectrum":"(377.2298, 26184.53)(378.236, 6156.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"ent-8-iso Prostaglandin F2? +7.692","Annotations":"ent-8-iso Prostaglandin F2? [ C20 H34 O5, overall=64.97, db=64.97, METLIN ID=45340 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-8-iso Prostaglandin F2? +7.692","Ionization mode":"+","Mass":"376.2229","Retention Time":"7.692","Score":"64.97","KEGG ID":"","MS1 Composite Spectrum":"(377.2301, 8615.98)(378.2397, 1333.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"ent-Corey PG-Lactone Diol +6.59","Annotations":"ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=54.09, db=54.09, METLIN ID=64780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Corey PG-Lactone Diol +6.59","Ionization mode":"+","Mass":"268.1686","Retention Time":"6.59","Score":"54.09","KEGG ID":"","MS1 Composite Spectrum":"(251.1649, 5782.62)(252.1693, 2656.26)(291.1578, 3232.41)(269.1738, 3628.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Eosin","Annotations":"Eosin [ C20 H8 Br4 O5, overall=68.52, db=68.52, CAS ID=15086-94-9, KEGG ID=C19416, METLIN ID=73119 ]","CAS Number":"15086-94-9","ChEBI ID":"","Compound Name":"Eosin","Ionization mode":"-","Mass":"689.7179","Retention Time":"0.92200005","Score":"68.52","KEGG ID":"C19416","MS1 Composite Spectrum":"(688.7094, 1454.63)(689.7104, 811.02)(690.7081, 809.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H8 Br4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Epicatechin 5,7,3'-trimethyl ether","Annotations":"Epicatechin 5,7,3'-trimethyl ether [ C18 H20 O6, overall=43.96, db=43.96, Lipid ID=LMPK12020147, METLIN ID=47363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5,7,3'-trimethyl ether","Ionization mode":"+","Mass":"332.1267","Retention Time":"4.981","Score":"43.96","KEGG ID":"","MS1 Composite Spectrum":"(355.1163, 2603.43)(333.1336, 2422.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O6","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020147"},{"Metabolite":"epinephryl borate opthalmic solution","Annotations":"epinephryl borate opthalmic solution [ C9 H12 B N O4, overall=47.24, db=47.24, CAS ID=5579-16-8, METLIN ID=4011 ]","CAS Number":"5579-16-8","ChEBI ID":"","Compound Name":"epinephryl borate opthalmic solution","Ionization mode":"+","Mass":"208.0894","Retention Time":"1.6300001","Score":"47.24","KEGG ID":"","MS1 Composite Spectrum":"(209.0955, 1793.61)(226.1204, 2803.24)(417.1867, 3305.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 B N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ergoline-1,8-dimethanol, 10-methoxy-, (8b)-","Annotations":"Ergoline-1,8-dimethanol, 10-methoxy-, (8b)- [ C17 H22 N2 O3, overall=68.90, db=68.90, CAS ID=105115-79-5, METLIN ID=1514 ]","CAS Number":"105115-79-5","ChEBI ID":"","Compound Name":"Ergoline-1,8-dimethanol, 10-methoxy-, (8b)-","Ionization mode":"+","Mass":"302.1637","Retention Time":"9.082","Score":"68.9","KEGG ID":"","MS1 Composite Spectrum":"(303.171, 7755.68)(304.1769, 1905.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)-","Annotations":"Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- [ C17 H22 N2 O2, overall=79.00, db=79.00, CAS ID=35121-60-9, METLIN ID=1518 ]","CAS Number":"35121-60-9","ChEBI ID":"","Compound Name":"Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)-","Ionization mode":"+","Mass":"308.1488","Retention Time":"1.4519999","Score":"79","KEGG ID":"","MS1 Composite Spectrum":"(309.1561, 4835.16)(310.1605, 1058.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Erioflorin methacrylate","Annotations":"Erioflorin methacrylate [ C23 H28 O7, overall=75.76, db=75.76, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ]","CAS Number":"50816-66-5","ChEBI ID":"","Compound Name":"Erioflorin methacrylate","Ionization mode":"+","Mass":"416.1798","Retention Time":"0.9425","Score":"75.76","KEGG ID":"C09413","MS1 Composite Spectrum":"(417.1871, 33741.55)(418.2037, 7544.0)(419.2071, 2389.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Erythrohydrobupropion","Annotations":"Erythrohydrobupropion [ C13 H20 Cl N O, overall=95.17, db=95.17, METLIN ID=62874, HMP ID=HMDB12227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erythrohydrobupropion","Ionization mode":"+","Mass":"241.1241","Retention Time":"6.497","Score":"95.17","KEGG ID":"","MS1 Composite Spectrum":"(242.1314, 70326.27)(243.1353, 10716.8)(244.1288, 21784.99)(245.1331, 3444.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 Cl N O","Frequency":"2","HMP ID":"HMDB12227","LMP ID":""},{"Metabolite":"Erythrohydrobupropion +6.5915003","Annotations":"Erythrohydrobupropion [ C13 H20 Cl N O, overall=94.64, db=94.64, METLIN ID=62874, HMP ID=HMDB12227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erythrohydrobupropion +6.5915003","Ionization mode":"+","Mass":"241.1246","Retention Time":"6.5915003","Score":"94.64","KEGG ID":"","MS1 Composite Spectrum":"(242.1318, 330864.66)(243.1349, 48645.04)(244.1288, 104749.72)(245.1324, 16730.33)(246.1346, 1999.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 Cl N O","Frequency":"2","HMP ID":"HMDB12227","LMP ID":""},{"Metabolite":"Escitalopram","Annotations":"Escitalopram [ C20 H21 F N2 O, overall=95.44, db=95.44, CAS ID=128196-01-0, METLIN ID=58289, HMP ID=HMDB05028 ]","CAS Number":"128196-01-0","ChEBI ID":"","Compound Name":"Escitalopram","Ionization mode":"+","Mass":"324.1643","Retention Time":"7.3675003","Score":"95.44","KEGG ID":"","MS1 Composite Spectrum":"(325.1718, 33813.15)(326.175, 7604.75)(327.1753, 1799.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 F N2 O","Frequency":"2","HMP ID":"HMDB05028","LMP ID":""},{"Metabolite":"Esmeraldic acid","Annotations":"Esmeraldic acid [ C30 H22 N4 O5, overall=58.12, db=58.12, KEGG ID=C12116, METLIN ID=69315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Esmeraldic acid","Ionization mode":"-","Mass":"518.1635","Retention Time":"8.995501","Score":"58.12","KEGG ID":"C12116","MS1 Composite Spectrum":"(517.1562, 5005.33)(518.1601, 1423.25)(519.1544, 3296.85)(520.1556, 701.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H22 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Esmolol +3.1445","Annotations":"Esmolol [ C16 H25 N O4, overall=61.27, db=61.27, CAS ID=103598-03-4, KEGG ID=C06980, METLIN ID=2576 ]","CAS Number":"103598-03-4","ChEBI ID":"","Compound Name":"Esmolol +3.1445","Ionization mode":"+","Mass":"317.1591","Retention Time":"3.1445","Score":"61.27","KEGG ID":"C06980","MS1 Composite Spectrum":"(300.1546, 2048.35)(318.1664, 9104.54)(319.1719, 2748.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.879499","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=44.55, db=44.55, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.879499","Ionization mode":"+","Mass":"414.2042","Retention Time":"10.879499","Score":"44.55","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1929, 1795.71)(415.2104, 1973.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Estradiol-17-phenylpropionate +10.0165","Annotations":"Estradiol-17-phenylpropionate [ C27 H32 O3, overall=84.81, db=84.81, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ]","CAS Number":"26443-03-8","ChEBI ID":"","Compound Name":"Estradiol-17-phenylpropionate +10.0165","Ionization mode":"+","Mass":"426.217","Retention Time":"10.0165","Score":"84.81","KEGG ID":"C14645","MS1 Composite Spectrum":"(427.2243, 33387.44)(428.2278, 8696.29)(429.2273, 3581.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Estriol Methyl Ether","Annotations":"Estriol Methyl Ether [ C19 H26 O3, overall=51.26, db=51.26, CAS ID=1474-53-9, KEGG ID=C15216, METLIN ID=43542 ]","CAS Number":"1474-53-9","ChEBI ID":"","Compound Name":"Estriol Methyl Ether","Ionization mode":"+","Mass":"302.1882","Retention Time":"7.425","Score":"51.26","KEGG ID":"C15216","MS1 Composite Spectrum":"(303.1966, 4600.78)(304.2029, 1505.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethadione -3.392","Annotations":"Ethadione [ C7 H11 N O3, overall=85.41, db=85.41, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ]","CAS Number":"520-77-4","ChEBI ID":"","Compound Name":"Ethadione -3.392","Ionization mode":"-","Mass":"157.074","Retention Time":"3.392","Score":"85.41","KEGG ID":"C17724","MS1 Composite Spectrum":"(156.0668, 10890.54)(157.0701, 1147.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethambutol aldehyde +1.3275","Annotations":"Ethambutol aldehyde [ C10 H20 N2 O2, overall=75.39, db=75.39, CAS ID=502-25-0, METLIN ID=2588 ]","CAS Number":"502-25-0","ChEBI ID":"","Compound Name":"Ethambutol aldehyde +1.3275","Ionization mode":"+","Mass":"200.1534","Retention Time":"1.3275","Score":"75.39","KEGG ID":"","MS1 Composite Spectrum":"(201.1607, 8428.2)(202.1637, 1473.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethambutol aldehyde +4.51","Annotations":"Ethambutol aldehyde [ C10 H20 N2 O2, overall=82.93, db=82.93, CAS ID=502-25-0, METLIN ID=2588 ]","CAS Number":"502-25-0","ChEBI ID":"","Compound Name":"Ethambutol aldehyde +4.51","Ionization mode":"+","Mass":"200.153","Retention Time":"4.51","Score":"82.93","KEGG ID":"","MS1 Composite Spectrum":"(201.1603, 21563.95)(202.1638, 3167.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethanolamine","Annotations":"Ethanolamine [ C2 H7 N O, overall=19.47, db=19.47, CAS ID=141-43-5, KEGG ID=C00189, METLIN ID=3207, HMP ID=HMDB00149 ]","CAS Number":"141-43-5","ChEBI ID":"","Compound Name":"Ethanolamine","Ionization mode":"+","Mass":"61.0546","Retention Time":"0.9395","Score":"19.47","KEGG ID":"C00189","MS1 Composite Spectrum":"(84.0442, 7961.39)(145.0964, 1221.06)(62.0597, 2804.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H7 N O","Frequency":"2","HMP ID":"HMDB00149","LMP ID":""},{"Metabolite":"Ethenodeoxyadenosine","Annotations":"Ethenodeoxyadenosine [ C12 H13 N5 O3, overall=55.62, db=55.62, CAS ID=68498-25-9, KEGG ID=, METLIN ID=6339, HMP ID=HMDB01786 ]","CAS Number":"68498-25-9","ChEBI ID":"","Compound Name":"Ethenodeoxyadenosine","Ionization mode":"+","Mass":"275.1017","Retention Time":"3.407","Score":"55.62","KEGG ID":"","MS1 Composite Spectrum":"(298.0906, 3574.47)(276.1094, 6662.8)(277.1154, 1806.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N5 O3","Frequency":"2","HMP ID":"HMDB01786","LMP ID":""},{"Metabolite":"Ethephon","Annotations":"Ethephon [ C2 H6 Cl O3 P, overall=50.46, db=50.46, CAS ID=16672-87-0, KEGG ID=C18399, METLIN ID=72208 ]","CAS Number":"16672-87-0","ChEBI ID":"","Compound Name":"Ethephon","Ionization mode":"-","Mass":"189.9792","Retention Time":"0.8305","Score":"50.46","KEGG ID":"C18399","MS1 Composite Spectrum":"(188.9719, 11517.95)(189.9734, 1158.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H6 Cl O3 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethosuximide M3 glucuronide","Annotations":"Ethosuximide M3 glucuronide [ C13 H19 N O10, overall=59.47, db=59.47, CAS ID=, METLIN ID=2598 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ethosuximide M3 glucuronide","Ionization mode":"+","Mass":"349.099","Retention Time":"0.947","Score":"59.47","KEGG ID":"","MS1 Composite Spectrum":"(372.0893, 2198.53)(350.1062, 5136.12)(351.1114, 1253.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Euphornin","Annotations":"Euphornin [ C33 H44 O9, overall=66.07, db=66.07, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ]","CAS Number":"80454-47-3","ChEBI ID":"","Compound Name":"Euphornin","Ionization mode":"-","Mass":"584.301","Retention Time":"6.4915","Score":"66.07","KEGG ID":"C19991","MS1 Composite Spectrum":"(583.2937, 3340.57)(584.296, 1237.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Euxanthone +0.956","Annotations":"Euxanthone [ C13 H8 O4, overall=85.16, db=85.16, CAS ID=529-61-3, KEGG ID=C10061, METLIN ID=68103 ]","CAS Number":"529-61-3","ChEBI ID":"","Compound Name":"Euxanthone +0.956","Ionization mode":"+","Mass":"206.0605","Retention Time":"0.956","Score":"85.16","KEGG ID":"C10061","MS1 Composite Spectrum":"(229.0498, 92032.23)(230.0537, 6285.94)(231.0587, 1905.91)(435.1091, 22235.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Evadol +8.150499","Annotations":"Evadol [ C16 H19 N O3, overall=81.32, db=81.32, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ]","CAS Number":"5934-19-0","ChEBI ID":"","Compound Name":"Evadol +8.150499","Ionization mode":"+","Mass":"273.1374","Retention Time":"8.150499","Score":"81.32","KEGG ID":"C15360","MS1 Composite Spectrum":"(296.1266, 1487.19)(274.1447, 9053.78)(275.1478, 1870.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Evoxanthidine","Annotations":"Evoxanthidine [ C15 H11 N O4, overall=33.06, db=33.06, CAS ID=668-35-9, KEGG ID=C10668, METLIN ID=68478 ]","CAS Number":"668-35-9","ChEBI ID":"","Compound Name":"Evoxanthidine","Ionization mode":"+","Mass":"269.0701","Retention Time":"1.0035","Score":"33.06","KEGG ID":"C10668","MS1 Composite Spectrum":"(270.0774, 9322.94)(271.0853, 3295.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine +1.188","Annotations":"Fagomine [ C6 H13 N O3, overall=84.60, db=84.60, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +1.188","Ionization mode":"+","Mass":"147.09","Retention Time":"1.188","Score":"84.6","KEGG ID":"C10144","MS1 Composite Spectrum":"(317.1666, 1642.53)(148.0973, 30879.94)(149.0999, 2823.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fenapanil","Annotations":"Fenapanil [ C16 H19 N3, overall=31.15, db=31.15, CAS ID=61019-78-1, KEGG ID=C11207, METLIN ID=68914 ]","CAS Number":"61019-78-1","ChEBI ID":"","Compound Name":"Fenapanil","Ionization mode":"+","Mass":"293.1501","Retention Time":"1.391","Score":"31.15","KEGG ID":"C11207","MS1 Composite Spectrum":"(276.1476, 8942.92)(277.1462, 2536.98)(278.1435, 3566.48)(294.1533, 3506.09)(295.1448, 1628.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fenirofibrate","Annotations":"Fenirofibrate [ C17 H17 Cl O4, overall=81.33, db=81.33, CAS ID=54419-31-7, METLIN ID=2685 ]","CAS Number":"54419-31-7","ChEBI ID":"","Compound Name":"Fenirofibrate","Ionization mode":"-","Mass":"366.086","Retention Time":"5.591","Score":"81.33","KEGG ID":"","MS1 Composite Spectrum":"(365.0787, 4060.12)(366.0817, 995.57)(367.076, 1692.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 Cl O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fenoxycarb","Annotations":"Fenoxycarb [ C17 H19 N O4, overall=44.34, db=44.34, CAS ID=72490-01-8, KEGG ID=C11078, METLIN ID=68821 ]","CAS Number":"72490-01-8","ChEBI ID":"","Compound Name":"Fenoxycarb","Ionization mode":"+","Mass":"319.1415","Retention Time":"1.3945","Score":"44.34","KEGG ID":"C11078","MS1 Composite Spectrum":"(302.1377, 10758.1)(320.1508, 3145.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fenuron +3.3249998","Annotations":"Fenuron [ C9 H12 N2 O, overall=90.27, db=90.27, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ]","CAS Number":"101-42-8","ChEBI ID":"","Compound Name":"Fenuron +3.3249998","Ionization mode":"+","Mass":"181.1219","Retention Time":"3.3249998","Score":"90.27","KEGG ID":"C11224","MS1 Composite Spectrum":"(182.1292, 108010.76)(183.1322, 12702.32)(184.144, 3186.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Feruloylagmatine","Annotations":"Feruloylagmatine [ C15 H22 N4 O3, overall=74.59, db=74.59, KEGG ID=C18325, METLIN ID=72156 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Feruloylagmatine","Ionization mode":"+","Mass":"306.1696","Retention Time":"4.7384996","Score":"74.59","KEGG ID":"C18325","MS1 Composite Spectrum":"(307.1769, 13450.25)(308.1825, 2854.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Feruloylputrescine +3.843","Annotations":"Feruloylputrescine [ C14 H20 N2 O3, overall=25.57, db=25.57, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ]","CAS Number":"501-13-3","ChEBI ID":"","Compound Name":"Feruloylputrescine +3.843","Ionization mode":"+","Mass":"242.1644","Retention Time":"3.843","Score":"25.57","KEGG ID":"C10497","MS1 Composite Spectrum":"(265.155, 4231.85)(266.1469, 1771.24)(243.1709, 4100.92)(244.1658, 1374.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Flecainide","Annotations":"Flecainide [ C17 H20 F6 N2 O3, overall=76.45, db=76.45, CAS ID=54143-55-4, KEGG ID=C07001, METLIN ID=2701 ]","CAS Number":"54143-55-4","ChEBI ID":"","Compound Name":"Flecainide","Ionization mode":"+","Mass":"414.1379","Retention Time":"3.089","Score":"76.45","KEGG ID":"C07001","MS1 Composite Spectrum":"(437.1271, 12523.41)(438.1311, 3272.54)(432.1715, 4310.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 F6 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fludarabine","Annotations":"Fludarabine [ C10 H12 F N5 O4, overall=55.84, db=55.84, CAS ID=21679-14-1, METLIN ID=566 ]","CAS Number":"21679-14-1","ChEBI ID":"","Compound Name":"Fludarabine","Ionization mode":"+","Mass":"285.0897","Retention Time":"1.3975","Score":"55.84","KEGG ID":"","MS1 Composite Spectrum":"(286.0975, 10627.42)(287.0994, 2032.1)(303.122, 4578.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 F N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Flunarizine","Annotations":"Flunarizine [ C26 H26 F2 N2, overall=62.67, db=62.67, CAS ID=52468-60-7, METLIN ID=2731 ]","CAS Number":"52468-60-7","ChEBI ID":"","Compound Name":"Flunarizine","Ionization mode":"-","Mass":"464.2292","Retention Time":"8.399","Score":"62.67","KEGG ID":"","MS1 Composite Spectrum":"(463.2219, 3095.8)(464.2245, 907.18)(465.2211, 1121.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 F2 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol-O-glucuronide +3.4295","Annotations":"Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=65.12, db=65.12, CAS ID=, METLIN ID=2773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol-O-glucuronide +3.4295","Ionization mode":"+","Mass":"642.235","Retention Time":"3.4295","Score":"65.12","KEGG ID":"","MS1 Composite Spectrum":"(643.2422, 9471.84)(644.2443, 2494.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 F3 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fluphenazine enanthate","Annotations":"Fluphenazine enanthate [ C29 H38 F3 N3 O2 S, overall=90.94, db=90.94, CAS ID=2746-81-8, KEGG ID=C07955, METLIN ID=66772 ]","CAS Number":"2746-81-8","ChEBI ID":"","Compound Name":"Fluphenazine enanthate","Ionization mode":"+","Mass":"283.1462","Retention Time":"3.7684999","Score":"90.94","KEGG ID":"C07955","MS1 Composite Spectrum":"(284.1544, 8755.81)(285.1551, 2060.99)(567.2989, 23737.39)(568.3025, 7184.74)(569.2985, 3018.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H38 F3 N3 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Flupropanate","Annotations":"Flupropanate [ C3 H2 F4 O2, overall=88.73, db=88.73, CAS ID=756-09-2, KEGG ID=C18854, METLIN ID=72616 ]","CAS Number":"756-09-2","ChEBI ID":"","Compound Name":"Flupropanate","Ionization mode":"-","Mass":"206.0215","Retention Time":"0.95949996","Score":"88.73","KEGG ID":"C18854","MS1 Composite Spectrum":"(205.0142, 142082.7)(206.019, 6045.95)(207.018, 3182.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 F4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Flutriafol","Annotations":"Flutriafol [ C16 H13 F2 N3 O, overall=92.50, db=92.50, CAS ID=76674-21-0, KEGG ID=C18734, METLIN ID=72509 ]","CAS Number":"76674-21-0","ChEBI ID":"","Compound Name":"Flutriafol","Ionization mode":"+","Mass":"318.1295","Retention Time":"3.4724998","Score":"92.5","KEGG ID":"C18734","MS1 Composite Spectrum":"(319.1366, 29627.71)(320.1408, 4454.09)(321.1442, 979.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 F2 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine +6.4075003","Annotations":"Fluvoxamine [ C15 H21 F3 N2 O2, overall=61.95, db=61.95, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ]","CAS Number":"54739-18-3","ChEBI ID":"","Compound Name":"Fluvoxamine +6.4075003","Ionization mode":"+","Mass":"318.1587","Retention Time":"6.4075003","Score":"61.95","KEGG ID":"C07571","MS1 Composite Spectrum":"(341.1498, 3692.34)(659.3019, 1575.82)(319.1656, 19172.09)(320.1692, 3476.26)(321.1722, 2030.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 F3 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fonofos","Annotations":"Fonofos [ C10 H15 O P S2, overall=38.62, db=38.62, CAS ID=944-22-9, KEGG ID=C18987, METLIN ID=72746 ]","CAS Number":"944-22-9","ChEBI ID":"","Compound Name":"Fonofos","Ionization mode":"-","Mass":"306.0503","Retention Time":"0.9635","Score":"38.62","KEGG ID":"C18987","MS1 Composite Spectrum":"(305.0425, 11775.23)(287.0342, 3041.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 O P S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Formyl-5-hydroxykynurenamine","Annotations":"Formyl-5-hydroxykynurenamine [ C10 H12 N2 O3, overall=39.35, db=39.35, CAS ID=, KEGG ID=C05647, METLIN ID=63540 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Formyl-5-hydroxykynurenamine","Ionization mode":"+","Mass":"208.0865","Retention Time":"1.4000001","Score":"39.35","KEGG ID":"C05647","MS1 Composite Spectrum":"(209.094, 2979.46)(226.12, 18645.91)(434.2104, 1699.44)(417.1863, 3230.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fulvinervin B","Annotations":"Fulvinervin B [ C25 H22 O4, overall=70.24, db=70.24, Lipid ID=LMPK12110179, METLIN ID=48612 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fulvinervin B","Ionization mode":"-","Mass":"386.15","Retention Time":"5.8219995","Score":"70.24","KEGG ID":"","MS1 Composite Spectrum":"(385.1427, 4364.2)(386.1487, 968.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 O4","Frequency":"2","HMP ID":"","LMP ID":"LMPK12110179"},{"Metabolite":"Furafylline","Annotations":"Furafylline [ C12 H12 N4 O3, overall=57.08, db=57.08, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline","Ionization mode":"-","Mass":"246.077","Retention Time":"1.6175001","Score":"57.08","KEGG ID":"","MS1 Composite Spectrum":"(245.0685, 1465.67)(305.0876, 3136.68)(306.0893, 823.47)(291.0779, 935.64)(227.0623, 994.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline +1.5635","Annotations":"Furafylline [ C12 H12 N4 O3, overall=67.40, db=67.40, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline +1.5635","Ionization mode":"+","Mass":"260.0878","Retention Time":"1.5635","Score":"67.4","KEGG ID":"","MS1 Composite Spectrum":"(261.0951, 39049.29)(262.0985, 4036.69)(263.1026, 1245.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural","Annotations":"Furfural [ C5 H4 O2, overall=46.93, db=46.93, CAS ID=98-01-1, KEGG ID=C14279, METLIN ID=69936 ]","CAS Number":"98-01-1","ChEBI ID":"","Compound Name":"Furfural","Ionization mode":"+","Mass":"96.0212","Retention Time":"0.9555","Score":"46.93","KEGG ID":"C14279","MS1 Composite Spectrum":"(97.0281, 5900.9)(114.0575, 1742.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal +3.8725","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=85.81, db=85.81, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal +3.8725","Ionization mode":"+","Mass":"170.0945","Retention Time":"3.8725","Score":"85.81","KEGG ID":"C14280","MS1 Composite Spectrum":"(153.091, 6603.22)(171.1018, 48956.61)(172.1051, 5922.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furmecyclox +3.961","Annotations":"Furmecyclox [ C14 H21 N O3, overall=61.32, db=61.32, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ]","CAS Number":"60568-05-0","ChEBI ID":"","Compound Name":"Furmecyclox +3.961","Ionization mode":"+","Mass":"268.179","Retention Time":"3.961","Score":"61.32","KEGG ID":"C18912","MS1 Composite Spectrum":"(269.1862, 5418.56)(270.1879, 1690.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine -3.8474998","Annotations":"Gabaculine [ C7 H9 N O2, overall=86.32, db=86.32, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine -3.8474998","Ionization mode":"-","Mass":"185.0687","Retention Time":"3.8474998","Score":"86.32","KEGG ID":"C12110","MS1 Composite Spectrum":"(184.0614, 6128.43)(185.0654, 535.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine -4.4005003","Annotations":"Gabaculine [ C7 H9 N O2, overall=86.24, db=86.24, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine -4.4005003","Ionization mode":"-","Mass":"139.0636","Retention Time":"4.4005003","Score":"86.24","KEGG ID":"C12110","MS1 Composite Spectrum":"(138.0563, 7842.84)(139.059, 761.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gabapentin +1.398","Annotations":"Gabapentin [ C9 H17 N O2, overall=47.11, db=47.11, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ]","CAS Number":"60142-96-3","ChEBI ID":"","Compound Name":"Gabapentin +1.398","Ionization mode":"+","Mass":"171.1256","Retention Time":"1.398","Score":"47.11","KEGG ID":"C07018","MS1 Composite Spectrum":"(172.1329, 4617.18)(189.1598, 4058.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O2","Frequency":"2","HMP ID":"HMDB05015","LMP ID":""},{"Metabolite":"Gabapentin +12.3175","Annotations":"Gabapentin [ C9 H17 N O2, overall=73.91, db=73.91, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ]","CAS Number":"60142-96-3","ChEBI ID":"","Compound Name":"Gabapentin +12.3175","Ionization mode":"+","Mass":"171.1263","Retention Time":"12.3175","Score":"73.91","KEGG ID":"C07018","MS1 Composite Spectrum":"(172.1336, 9736.19)(173.1351, 1584.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O2","Frequency":"2","HMP ID":"HMDB05015","LMP ID":""},{"Metabolite":"Galactan","Annotations":"Galactan [ C20 H36 O16, overall=74.01, db=74.01, CAS ID=39300-87-3, KEGG ID=C05796, METLIN ID=7023, HMP ID=HMDB04162 ]","CAS Number":"39300-87-3","ChEBI ID":"","Compound Name":"Galactan","Ionization mode":"-","Mass":"592.2214","Retention Time":"10.0095005","Score":"74.01","KEGG ID":"C05796","MS1 Composite Spectrum":"(591.2144, 2813.82)(592.2176, 802.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 O16","Frequency":"2","HMP ID":"HMDB04162","LMP ID":""},{"Metabolite":"Gancaonin Q","Annotations":"Gancaonin Q [ C25 H26 O5, overall=39.08, db=39.08, Lipid ID=LMPK12110409, METLIN ID=48840 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gancaonin Q","Ionization mode":"+","Mass":"423.1998","Retention Time":"3.4425","Score":"39.08","KEGG ID":"","MS1 Composite Spectrum":"(424.2144, 2880.49)(425.2049, 1700.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H26 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12110409"},{"Metabolite":"Gelsemicine","Annotations":"Gelsemicine [ C20 H26 N2 O4, overall=79.35, db=79.35, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ]","CAS Number":"6887-28-1","ChEBI ID":"","Compound Name":"Gelsemicine","Ionization mode":"+","Mass":"358.1898","Retention Time":"7.1105","Score":"79.35","KEGG ID":"C09203","MS1 Composite Spectrum":"(381.1818, 2615.18)(359.1967, 14576.83)(360.2008, 3923.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gelsemicine +7.24","Annotations":"Gelsemicine [ C20 H26 N2 O4, overall=79.51, db=79.51, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ]","CAS Number":"6887-28-1","ChEBI ID":"","Compound Name":"Gelsemicine +7.24","Ionization mode":"+","Mass":"358.1898","Retention Time":"7.24","Score":"79.51","KEGG ID":"C09203","MS1 Composite Spectrum":"(381.18, 1518.96)(359.197, 7807.44)(360.2004, 2119.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gelsemicine -6.2905","Annotations":"Gelsemicine [ C20 H26 N2 O4, overall=57.21, db=57.21, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ]","CAS Number":"6887-28-1","ChEBI ID":"","Compound Name":"Gelsemicine -6.2905","Ionization mode":"-","Mass":"404.1949","Retention Time":"6.2905","Score":"57.21","KEGG ID":"C09203","MS1 Composite Spectrum":"(403.1876, 6282.05)(404.1904, 1571.53)(405.1865, 2163.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin X2 -10.5945","Annotations":"Gentamicin X2 [ C19 H38 N4 O10, overall=69.95, db=69.95, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ]","CAS Number":"36889-17-5","ChEBI ID":"","Compound Name":"Gentamicin X2 -10.5945","Ionization mode":"-","Mass":"482.2602","Retention Time":"10.5945","Score":"69.95","KEGG ID":"C17702","MS1 Composite Spectrum":"(481.2527, 1023.56)(527.2585, 7777.85)(528.2621, 2248.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N4 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gestrinone +10.483","Annotations":"Gestrinone [ C21 H24 O2, overall=61.67, db=61.67, CAS ID=16320-04-0, METLIN ID=3087 ]","CAS Number":"16320-04-0","ChEBI ID":"","Compound Name":"Gestrinone +10.483","Ionization mode":"+","Mass":"308.1796","Retention Time":"10.483","Score":"61.67","KEGG ID":"","MS1 Composite Spectrum":"(309.1869, 24643.01)(310.1894, 2761.63)(311.1843, 1588.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Asn Tyr","Annotations":"Gln Asn Tyr [ C18 H25 N5 O7, overall=55.30, db=55.30, METLIN ID=21152 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Asn Tyr","Ionization mode":"+","Mass":"423.175","Retention Time":"1.3945","Score":"55.3","KEGG ID":"","MS1 Composite Spectrum":"(406.1742, 1534.1)(424.1822, 5154.94)(425.1881, 1793.53)(426.1938, 1257.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N5 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Glu Phe +3.438","Annotations":"Gln Glu Phe [ C19 H26 N4 O7, overall=63.99, db=63.99, METLIN ID=22266 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Glu Phe +3.438","Ionization mode":"+","Mass":"439.2051","Retention Time":"3.438","Score":"63.99","KEGG ID":"","MS1 Composite Spectrum":"(440.2124, 8918.52)(441.2147, 2876.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Gly Thr","Annotations":"Gln Gly Thr [ C11 H20 N4 O6, overall=51.56, db=51.56, METLIN ID=18116 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Gly Thr","Ionization mode":"-","Mass":"304.1413","Retention Time":"5.4095","Score":"51.56","KEGG ID":"","MS1 Composite Spectrum":"(303.134, 4031.8)(304.1261, 1244.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln His Thr","Annotations":"Gln His Thr [ C15 H24 N6 O6, overall=33.57, db=33.57, METLIN ID=23302 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln His Thr","Ionization mode":"+","Mass":"384.1726","Retention Time":"6.79","Score":"33.57","KEGG ID":"","MS1 Composite Spectrum":"(407.1625, 2631.44)(385.1798, 1773.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N6 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Phe Ile","Annotations":"Gln Phe Ile [ C20 H30 N4 O5, overall=58.13, db=58.13, METLIN ID=20440 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Phe Ile","Ionization mode":"-","Mass":"466.2443","Retention Time":"7.1825","Score":"58.13","KEGG ID":"","MS1 Composite Spectrum":"(465.237, 2355.52)(466.241, 772.39)(467.2292, 840.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Phe Leu","Annotations":"Gln Phe Leu [ C20 H30 N4 O5, overall=54.38, db=54.38, METLIN ID=21065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Phe Leu","Ionization mode":"-","Mass":"466.2449","Retention Time":"7.7645","Score":"54.38","KEGG ID":"","MS1 Composite Spectrum":"(465.2377, 6481.75)(466.2436, 1767.62)(467.2349, 1959.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Ala +3.093","Annotations":"Gln Pro Ala [ C13 H22 N4 O5, overall=77.43, db=77.43, METLIN ID=23300 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Ala +3.093","Ionization mode":"+","Mass":"314.1581","Retention Time":"3.093","Score":"77.43","KEGG ID":"","MS1 Composite Spectrum":"(337.1475, 27185.81)(338.1519, 4411.56)(339.1576, 2584.37)(315.1651, 15815.62)(316.1608, 2892.51)(317.1573, 1823.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Ala +3.3845","Annotations":"Gln Pro Ala [ C13 H22 N4 O5, overall=52.49, db=52.49, METLIN ID=23300 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Ala +3.3845","Ionization mode":"+","Mass":"314.1592","Retention Time":"3.3845","Score":"52.49","KEGG ID":"","MS1 Composite Spectrum":"(315.1665, 3875.25)(316.1662, 1381.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Pro","Annotations":"Gln Pro Pro [ C15 H24 N4 O5, overall=32.36, db=32.36, METLIN ID=20374 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Pro","Ionization mode":"+","Mass":"340.1715","Retention Time":"3.84","Score":"32.36","KEGG ID":"","MS1 Composite Spectrum":"(341.1788, 10158.15)(342.1772, 3301.06)(343.1866, 2848.06)(358.2077, 2441.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln Arg","Annotations":"Glu Gln Arg [ C16 H29 N7 O7, overall=74.81, db=74.81, METLIN ID=20736 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln Arg","Ionization mode":"-","Mass":"431.2134","Retention Time":"6.291","Score":"74.81","KEGG ID":"","MS1 Composite Spectrum":"(430.2061, 5996.05)(431.2104, 1512.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N7 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln Leu","Annotations":"Glu Gln Leu [ C16 H28 N4 O7, overall=81.04, db=81.04, METLIN ID=23390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln Leu","Ionization mode":"+","Mass":"410.1766","Retention Time":"3.1985002","Score":"81.04","KEGG ID":"","MS1 Composite Spectrum":"(411.1838, 43314.36)(412.1874, 8223.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ile","Annotations":"Glu Ile [ C11 H20 N2 O5, overall=82.57, db=82.57, METLIN ID=23727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ile","Ionization mode":"-","Mass":"260.1371","Retention Time":"3.0970001","Score":"82.57","KEGG ID":"","MS1 Composite Spectrum":"(259.1298, 10830.98)(260.1331, 1818.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Leu Trp","Annotations":"Glu Leu Trp [ C22 H30 N4 O6, overall=60.84, db=60.84, METLIN ID=22870 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Leu Trp","Ionization mode":"-","Mass":"446.2187","Retention Time":"9.9985","Score":"60.84","KEGG ID":"","MS1 Composite Spectrum":"(445.2114, 5765.14)(446.2153, 1595.08)(447.2092, 1877.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Phe Glu","Annotations":"Glu Phe Glu [ C19 H25 N3 O8, overall=92.40, db=92.40, METLIN ID=21661 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Phe Glu","Ionization mode":"+","Mass":"220.0949","Retention Time":"3.358","Score":"92.4","KEGG ID":"","MS1 Composite Spectrum":"(221.1031, 9872.39)(441.1966, 39344.71)(442.2004, 8837.95)(443.2057, 2593.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N3 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Phe Glu +3.46","Annotations":"Glu Phe Glu [ C19 H25 N3 O8, overall=89.52, db=89.52, METLIN ID=21661 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Phe Glu +3.46","Ionization mode":"+","Mass":"440.1897","Retention Time":"3.46","Score":"89.52","KEGG ID":"","MS1 Composite Spectrum":"(441.197, 15993.75)(442.2004, 3516.62)(443.2028, 1570.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N3 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Phe Glu +3.554","Annotations":"Glu Phe Glu [ C19 H25 N3 O8, overall=78.19, db=78.19, METLIN ID=21661 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Phe Glu +3.554","Ionization mode":"+","Mass":"440.1893","Retention Time":"3.554","Score":"78.19","KEGG ID":"","MS1 Composite Spectrum":"(441.1965, 16943.62)(442.2005, 3677.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N3 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Val Gly","Annotations":"Glu Val Gly [ C12 H21 N3 O6, overall=56.46, db=56.46, METLIN ID=18694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Val Gly","Ionization mode":"+","Mass":"303.1406","Retention Time":"1.3885","Score":"56.46","KEGG ID":"","MS1 Composite Spectrum":"(286.1386, 3883.73)(304.1479, 8236.56)(305.156, 2193.5)(306.1541, 8490.29)(307.1506, 2203.67)(308.1641, 2714.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-2 +3.9275","Annotations":"Glu-P-2 [ C10 H8 N4, overall=47.09, db=47.09, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ]","CAS Number":"67730-10-3","ChEBI ID":"","Compound Name":"Glu-P-2 +3.9275","Ionization mode":"+","Mass":"184.0746","Retention Time":"3.9275","Score":"47.09","KEGG ID":"C19245","MS1 Composite Spectrum":"(167.0708, 2615.97)(185.0817, 3550.67)(202.1084, 4430.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glutamine","Annotations":"Glutamine [ C5 H10 N2 O3, overall=47.59, db=47.59, CAS ID=56-85-9, KEGG ID=C00064, METLIN ID=18, HMP ID=HMDB00641 ]","CAS Number":"56-85-9","ChEBI ID":"","Compound Name":"Glutamine","Ionization mode":"-","Mass":"146.0691","Retention Time":"0.9275","Score":"47.59","KEGG ID":"C00064","MS1 Composite Spectrum":"(145.0618, 13996.32)(127.0514, 1684.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O3","Frequency":"2","HMP ID":"HMDB00641","LMP ID":""},{"Metabolite":"Glutinosone +11.715","Annotations":"Glutinosone [ C14 H20 O2, overall=47.45, db=47.45, CAS ID=55051-94-0, KEGG ID=C09673, METLIN ID=67877 ]","CAS Number":"55051-94-0","ChEBI ID":"","Compound Name":"Glutinosone +11.715","Ionization mode":"+","Mass":"220.1465","Retention Time":"11.715","Score":"47.45","KEGG ID":"C09673","MS1 Composite Spectrum":"(243.1355, 1762.2)(221.1538, 3171.67)(238.1825, 2066.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Asn Lys","Annotations":"Gly Asn Lys [ C12 H23 N5 O5, overall=66.03, db=66.03, METLIN ID=15903 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Asn Lys","Ionization mode":"+","Mass":"339.1525","Retention Time":"0.941","Score":"66.03","KEGG ID":"","MS1 Composite Spectrum":"(340.1598, 15806.58)(341.1622, 4285.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Gly Val +1.403","Annotations":"Gly Gly Val [ C9 H17 N3 O4, overall=48.41, db=48.41, METLIN ID=18321 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Gly Val +1.403","Ionization mode":"+","Mass":"253.1062","Retention Time":"1.403","Score":"48.41","KEGG ID":"","MS1 Composite Spectrum":"(254.1134, 12668.67)(255.1053, 4625.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly His Val +1.3970001","Annotations":"Gly His Val [ C13 H21 N5 O4, overall=40.77, db=40.77, METLIN ID=23090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly His Val +1.3970001","Ionization mode":"+","Mass":"333.1456","Retention Time":"1.3970001","Score":"40.77","KEGG ID":"","MS1 Composite Spectrum":"(316.144, 3665.99)(317.1422, 1797.76)(334.1518, 6254.68)(335.1496, 2469.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=76.32, db=76.32, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu","Ionization mode":"+","Mass":"301.2002","Retention Time":"4.002","Score":"76.32","KEGG ID":"","MS1 Composite Spectrum":"(324.1894, 5047.39)(302.2075, 16457.14)(303.2063, 2854.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu +4.848","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=47.15, db=47.15, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu +4.848","Ionization mode":"+","Mass":"301.2005","Retention Time":"4.848","Score":"47.15","KEGG ID":"","MS1 Composite Spectrum":"(324.1908, 1610.86)(302.2078, 3729.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Pro Gly +1.2675","Annotations":"Gly Pro Gly [ C9 H15 N3 O4, overall=47.30, db=47.30, METLIN ID=17426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Pro Gly +1.2675","Ionization mode":"+","Mass":"212.0777","Retention Time":"1.2675","Score":"47.3","KEGG ID":"","MS1 Composite Spectrum":"(213.0884, 1887.08)(230.1138, 7172.25)(442.1913, 5451.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Thr Lys","Annotations":"Gly Thr Lys [ C12 H24 N4 O5, overall=54.50, db=54.50, METLIN ID=18490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Thr Lys","Ionization mode":"-","Mass":"304.1778","Retention Time":"7.3424997","Score":"54.5","KEGG ID":"","MS1 Composite Spectrum":"(303.1707, 9251.83)(304.1737, 1800.04)(349.1753, 2359.44)(350.1785, 747.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Val Glu +3.6255","Annotations":"Gly Val Glu [ C12 H21 N3 O6, overall=51.34, db=51.34, METLIN ID=17377 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Val Glu +3.6255","Ionization mode":"+","Mass":"303.1439","Retention Time":"3.6255","Score":"51.34","KEGG ID":"","MS1 Composite Spectrum":"(326.1298, 1622.68)(304.1512, 3664.93)(305.1503, 1413.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"glycodeoxycholic acid","Annotations":"glycodeoxycholic acid [ C26 H43 N O5, overall=45.20, db=45.20, Lipid ID=LMST05030006, KEGG ID=C05464, METLIN ID=57985 ]","CAS Number":"","ChEBI ID":"","Compound Name":"glycodeoxycholic acid","Ionization mode":"+","Mass":"466.341","Retention Time":"7.7815","Score":"45.2","KEGG ID":"C05464","MS1 Composite Spectrum":"(467.3483, 12236.66)(468.3514, 4052.33)(469.3323, 2653.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O5","Frequency":"2","HMP ID":"","LMP ID":"LMST05030006"},{"Metabolite":"Glycoursodeoxycholic acid","Annotations":"Glycoursodeoxycholic acid [ C26 H43 N O5, overall=86.20, db=86.20, Lipid ID=LMST04010445, METLIN ID=57909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glycoursodeoxycholic acid","Ionization mode":"+","Mass":"466.3406","Retention Time":"9.0765","Score":"86.2","KEGG ID":"","MS1 Composite Spectrum":"(467.3479, 40967.05)(468.3508, 12836.54)(469.344, 3639.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O5","Frequency":"2","HMP ID":"","LMP ID":"LMST04010445"},{"Metabolite":"Glycyl-L-leucine +2.162","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=83.04, db=83.04, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine +2.162","Ionization mode":"+","Mass":"188.1167","Retention Time":"2.162","Score":"83.04","KEGG ID":"C02155","MS1 Composite Spectrum":"(189.124, 18934.18)(190.1265, 2348.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"2","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Gly-His-OH","Annotations":"Gly-His-OH [ C13 H12 N4 O6, overall=31.87, db=31.87, METLIN ID=65205 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly-His-OH","Ionization mode":"-","Mass":"320.0723","Retention Time":"0.95350003","Score":"31.87","KEGG ID":"","MS1 Composite Spectrum":"(319.066, 2908.29)(365.0688, 1751.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gö 6983","Annotations":"Gö 6983 [ C26 H26 N4 O3, overall=75.39, db=75.39, CAS ID=133053-19-7, METLIN ID=45529 ]","CAS Number":"133053-19-7","ChEBI ID":"","Compound Name":"Gö 6983","Ionization mode":"-","Mass":"488.2073","Retention Time":"7.6645","Score":"75.39","KEGG ID":"","MS1 Composite Spectrum":"(487.2, 4819.83)(488.2027, 1250.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron metabolite 4","Annotations":"Granisetron metabolite 4 [ C17 H22 N4 O2, overall=79.38, db=79.38, CAS ID=, METLIN ID=3150 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 4","Ionization mode":"+","Mass":"168.0784","Retention Time":"1.162","Score":"79.38","KEGG ID":"","MS1 Composite Spectrum":"(169.0867, 8852.08)(186.1104, 2527.31)(337.1622, 10936.31)(338.1645, 2249.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Grepafloxacin glucuronide","Annotations":"Grepafloxacin glucuronide [ C25 H30 F N3 O9, overall=53.75, db=53.75, KEGG ID=C11597, METLIN ID=69120 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Grepafloxacin glucuronide","Ionization mode":"-","Mass":"581.1966","Retention Time":"1.3889999","Score":"53.75","KEGG ID":"C11597","MS1 Composite Spectrum":"(580.1907, 4136.81)(581.194, 1294.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 F N3 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Guvacoline","Annotations":"Guvacoline [ C7 H11 N O2, overall=84.99, db=84.99, CAS ID=495-19-2, KEGG ID=C16821, METLIN ID=71368 ]","CAS Number":"495-19-2","ChEBI ID":"","Compound Name":"Guvacoline","Ionization mode":"+","Mass":"141.0787","Retention Time":"1.403","Score":"84.99","KEGG ID":"C16821","MS1 Composite Spectrum":"(124.0753, 23661.97)(125.0774, 1934.51)(305.1439, 2550.58)(142.086, 2008.84)(300.1885, 4383.82)(283.1701, 2433.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gymnemic acid I","Annotations":"Gymnemic acid I [ C43 H66 O14, overall=46.00, db=46.00, CAS ID=122168-40-5, KEGG ID=C08947, METLIN ID=67295 ]","CAS Number":"122168-40-5","ChEBI ID":"","Compound Name":"Gymnemic acid I","Ionization mode":"+","Mass":"823.4766","Retention Time":"6.0795","Score":"46","KEGG ID":"C08947","MS1 Composite Spectrum":"(824.4839, 4336.89)(825.4875, 1895.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H66 O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"H-1152","Annotations":"H-1152 [ C16 H21 N3 O2 S, overall=61.05, db=61.05, METLIN ID=45068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"H-1152","Ionization mode":"+","Mass":"319.137","Retention Time":"4.1945","Score":"61.05","KEGG ID":"","MS1 Composite Spectrum":"(320.1443, 16143.15)(321.1472, 4836.37)(322.1426, 6071.68)(323.1544, 1294.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Haemanthidine","Annotations":"Haemanthidine [ C17 H19 N O5, overall=81.10, db=81.10, CAS ID=466-73-9, KEGG ID=C12174, METLIN ID=69343 ]","CAS Number":"466-73-9","ChEBI ID":"","Compound Name":"Haemanthidine","Ionization mode":"-","Mass":"317.1254","Retention Time":"4.727","Score":"81.1","KEGG ID":"C12174","MS1 Composite Spectrum":"(316.1181, 9673.31)(317.1214, 2061.14)(298.1076, 5644.56)(299.1113, 951.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Harderoporphyrinogen +9.2505","Annotations":"Harderoporphyrinogen [ C35 H42 N4 O6, overall=62.31, db=62.31, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ]","CAS Number":"42607-18-1","ChEBI ID":"","Compound Name":"Harderoporphyrinogen +9.2505","Ionization mode":"+","Mass":"636.2894","Retention Time":"9.2505","Score":"62.31","KEGG ID":"","MS1 Composite Spectrum":"(637.2967, 11064.49)(638.3005, 4388.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 N4 O6","Frequency":"2","HMP ID":"HMDB02160","LMP ID":""},{"Metabolite":"Harzianopyridone","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=76.93, db=76.93, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone","Ionization mode":"+","Mass":"281.1268","Retention Time":"1.629","Score":"76.93","KEGG ID":"C10150","MS1 Composite Spectrum":"(585.251, 1170.28)(282.1313, 2674.09)(299.1607, 86418.52)(300.1633, 20679.96)(301.1562, 6652.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Harzianopyridone +3.12","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=97.95, db=97.95, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone +3.12","Ionization mode":"+","Mass":"281.1269","Retention Time":"3.12","Score":"97.95","KEGG ID":"C10150","MS1 Composite Spectrum":"(282.1342, 71998.05)(283.1374, 12504.99)(284.1403, 2120.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Harzianopyridone +3.4035","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=81.88, db=81.88, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone +3.4035","Ionization mode":"+","Mass":"298.1538","Retention Time":"3.4035","Score":"81.88","KEGG ID":"C10150","MS1 Composite Spectrum":"(299.1611, 24584.66)(300.1644, 3450.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Harzianopyridone +3.5405002","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=55.18, db=55.18, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone +3.5405002","Ionization mode":"+","Mass":"281.1275","Retention Time":"3.5405002","Score":"55.18","KEGG ID":"C10150","MS1 Composite Spectrum":"(282.1348, 14581.19)(283.1352, 4634.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"HC Blue No. 2 +3.043","Annotations":"HC Blue No. 2 [ C12 H19 N3 O5, overall=54.36, db=54.36, CAS ID=33229-34-4, KEGG ID=C19429, METLIN ID=73129 ]","CAS Number":"33229-34-4","ChEBI ID":"","Compound Name":"HC Blue No. 2 +3.043","Ionization mode":"+","Mass":"285.1328","Retention Time":"3.043","Score":"54.36","KEGG ID":"C19429","MS1 Composite Spectrum":"(308.1231, 4280.85)(286.1405, 5826.04)(287.1406, 1935.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"HC Yellow No. 4 +1.327","Annotations":"HC Yellow No. 4 [ C10 H14 N2 O5, overall=43.59, db=43.59, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ]","CAS Number":"59820-43-8","ChEBI ID":"","Compound Name":"HC Yellow No. 4 +1.327","Ionization mode":"+","Mass":"242.0885","Retention Time":"1.327","Score":"43.59","KEGG ID":"C19431","MS1 Composite Spectrum":"(243.0968, 2494.11)(260.1231, 7550.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Helilupolone","Annotations":"Helilupolone [ C30 H38 O4, overall=60.90, db=60.90, Lipid ID=LMPK12120593, METLIN ID=52395 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Helilupolone","Ionization mode":"+","Mass":"462.2777","Retention Time":"6.244","Score":"60.9","KEGG ID":"","MS1 Composite Spectrum":"(463.285, 11380.07)(464.2876, 1794.73)(465.2855, 5276.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H38 O4","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120593"},{"Metabolite":"Heptachlor epoxide","Annotations":"Heptachlor epoxide [ C10 H5 Cl7 O, overall=44.00, db=44.00, CAS ID=1024-57-3, KEGG ID=C14327, METLIN ID=69968 ]","CAS Number":"1024-57-3","ChEBI ID":"","Compound Name":"Heptachlor epoxide","Ionization mode":"+","Mass":"385.8156","Retention Time":"0.88600004","Score":"44","KEGG ID":"C14327","MS1 Composite Spectrum":"(408.8064, 8108.02)(772.6352, 5071.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H5 Cl7 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.6995","Annotations":"heptadeca-2,9-dien-4,6-diyn-1,8-diol [ C17 H24 O2, overall=33.14, db=33.14, Lipid ID=LMFA05000022, METLIN ID=75248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.6995","Ionization mode":"+","Mass":"260.1773","Retention Time":"11.6995","Score":"33.14","KEGG ID":"","MS1 Composite Spectrum":"(543.3424, 2964.9)(261.1861, 2006.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000022"},{"Metabolite":"Heptaminol +1.5320001","Annotations":"Heptaminol [ C8 H19 N O, overall=85.28, db=85.28, CAS ID=543-15-7, METLIN ID=44338 ]","CAS Number":"543-15-7","ChEBI ID":"","Compound Name":"Heptaminol +1.5320001","Ionization mode":"+","Mass":"145.1469","Retention Time":"1.5320001","Score":"85.28","KEGG ID":"","MS1 Composite Spectrum":"(146.1542, 16204.24)(147.1569, 1880.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Herbacetin 3-glucuronide-8-glucoside","Annotations":"Herbacetin 3-glucuronide-8-glucoside [ C27 H28 O18, overall=58.20, db=58.20, Lipid ID=LMPK12113124, METLIN ID=51536 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Herbacetin 3-glucuronide-8-glucoside","Ionization mode":"+","Mass":"657.1532","Retention Time":"6.8365","Score":"58.2","KEGG ID":"","MS1 Composite Spectrum":"(658.1604, 22461.62)(659.1636, 1410.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O18","Frequency":"2","HMP ID":"","LMP ID":"LMPK12113124"},{"Metabolite":"Heritonin +1.219","Annotations":"Heritonin [ C16 H18 O3, overall=76.33, db=76.33, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ]","CAS Number":"123914-48-7","ChEBI ID":"","Compound Name":"Heritonin +1.219","Ionization mode":"+","Mass":"258.1269","Retention Time":"1.219","Score":"76.33","KEGG ID":"C09936","MS1 Composite Spectrum":"(259.1342, 19615.63)(260.1363, 3048.71)(261.1345, 1589.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Heritonin +1.6205","Annotations":"Heritonin [ C16 H18 O3, overall=28.28, db=28.28, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ]","CAS Number":"123914-48-7","ChEBI ID":"","Compound Name":"Heritonin +1.6205","Ionization mode":"+","Mass":"258.1227","Retention Time":"1.6205","Score":"28.28","KEGG ID":"C09936","MS1 Composite Spectrum":"(259.1312, 3219.77)(276.1558, 4223.85)(277.155, 1515.26)(278.163, 3677.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Heritonin +3.076","Annotations":"Heritonin [ C16 H18 O3, overall=22.65, db=22.65, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ]","CAS Number":"123914-48-7","ChEBI ID":"","Compound Name":"Heritonin +3.076","Ionization mode":"+","Mass":"258.1224","Retention Time":"3.076","Score":"22.65","KEGG ID":"C09936","MS1 Composite Spectrum":"(281.1127, 1734.56)(259.1299, 3705.08)(276.1559, 2422.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hexandraside D","Annotations":"Hexandraside D [ C39 H50 O19, overall=79.45, db=79.45, Lipid ID=LMPK12112016, METLIN ID=50432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hexandraside D","Ionization mode":"+","Mass":"822.2984","Retention Time":"1.608","Score":"79.45","KEGG ID":"","MS1 Composite Spectrum":"(823.3056, 25429.44)(824.308, 8438.5)(825.3113, 2683.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H50 O19","Frequency":"2","HMP ID":"","LMP ID":"LMPK12112016"},{"Metabolite":"Hexanoylglycine +1.321","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=84.65, db=84.65, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +1.321","Ionization mode":"+","Mass":"173.1058","Retention Time":"1.321","Score":"84.65","KEGG ID":"","MS1 Composite Spectrum":"(174.1131, 19079.94)(175.1167, 1541.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"2","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hexanoylglycine +4.4425","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=97.01, db=97.01, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +4.4425","Ionization mode":"+","Mass":"173.1058","Retention Time":"4.4425","Score":"97.01","KEGG ID":"","MS1 Composite Spectrum":"(196.0974, 17606.85)(174.113, 47758.18)(175.1163, 5216.95)(176.1249, 0.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"2","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hexanoylglycine +5.238","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=45.52, db=45.52, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +5.238","Ionization mode":"+","Mass":"173.1064","Retention Time":"5.238","Score":"45.52","KEGG ID":"","MS1 Composite Spectrum":"(196.0973, 2052.63)(174.1131, 7077.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"2","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hexazinone","Annotations":"Hexazinone [ C12 H20 N4 O2, overall=66.41, db=66.41, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ]","CAS Number":"51235-04-2","ChEBI ID":"","Compound Name":"Hexazinone","Ionization mode":"+","Mass":"269.1861","Retention Time":"4.145","Score":"66.41","KEGG ID":"C10926","MS1 Composite Spectrum":"(270.1934, 6938.65)(271.1965, 1740.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hexobarbitone +1.403","Annotations":"Hexobarbitone [ C12 H16 N2 O3, overall=31.72, db=31.72, CAS ID=56-29-1, KEGG ID=C11723, METLIN ID=69178 ]","CAS Number":"56-29-1","ChEBI ID":"","Compound Name":"Hexobarbitone +1.403","Ionization mode":"+","Mass":"236.1134","Retention Time":"1.403","Score":"31.72","KEGG ID":"C11723","MS1 Composite Spectrum":"(237.1234, 3540.98)(254.1478, 8132.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hippuristanolide","Annotations":"Hippuristanolide [ C30 H44 O6, overall=74.27, db=74.27, Lipid ID=LMST01090006, METLIN ID=84249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hippuristanolide","Ionization mode":"-","Mass":"546.3185","Retention Time":"6.897","Score":"74.27","KEGG ID":"","MS1 Composite Spectrum":"(545.3113, 14465.82)(546.3148, 5238.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O6","Frequency":"2","HMP ID":"","LMP ID":"LMST01090006"},{"Metabolite":"His Ala","Annotations":"His Ala [ C9 H14 N4 O3, overall=46.87, db=46.87, METLIN ID=23906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Ala","Ionization mode":"+","Mass":"226.105","Retention Time":"1.3055","Score":"46.87","KEGG ID":"","MS1 Composite Spectrum":"(249.0954, 7444.29)(244.1364, 2502.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"His Arg +4.8310003","Annotations":"His Arg [ C12 H21 N7 O3, overall=62.19, db=62.19, METLIN ID=23861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Arg +4.8310003","Ionization mode":"+","Mass":"311.1736","Retention Time":"4.8310003","Score":"62.19","KEGG ID":"","MS1 Composite Spectrum":"(312.1809, 44993.95)(313.184, 7233.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N7 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"His Asn Val","Annotations":"His Asn Val [ C15 H24 N6 O5, overall=63.91, db=63.91, METLIN ID=21381 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Asn Val","Ionization mode":"+","Mass":"390.1644","Retention Time":"1.016","Score":"63.91","KEGG ID":"","MS1 Composite Spectrum":"(391.1716, 8700.73)(392.1766, 2125.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N6 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys +1.6235","Annotations":"His Lys [ C12 H21 N5 O3, overall=43.89, db=43.89, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys +1.6235","Ionization mode":"+","Mass":"305.1474","Retention Time":"1.6235","Score":"43.89","KEGG ID":"","MS1 Composite Spectrum":"(306.1546, 10486.99)(307.1519, 4181.66)(308.1504, 2343.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"His Pro +3.129","Annotations":"His Pro [ C11 H16 N4 O3, overall=47.29, db=47.29, METLIN ID=23935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro +3.129","Ionization mode":"+","Mass":"252.1237","Retention Time":"3.129","Score":"47.29","KEGG ID":"","MS1 Composite Spectrum":"(275.1161, 1411.86)(253.1298, 3152.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"His Pro +3.9575","Annotations":"His Pro [ C11 H16 N4 O3, overall=73.32, db=73.32, METLIN ID=23935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro +3.9575","Ionization mode":"+","Mass":"269.148","Retention Time":"3.9575","Score":"73.32","KEGG ID":"","MS1 Composite Spectrum":"(270.1553, 8904.98)(271.1615, 1647.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"His Pro Ala","Annotations":"His Pro Ala [ C14 H21 N5 O4, overall=50.26, db=50.26, METLIN ID=22978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro Ala","Ionization mode":"+","Mass":"323.1563","Retention Time":"0.9935","Score":"50.26","KEGG ID":"","MS1 Composite Spectrum":"(324.1636, 6511.89)(325.1659, 1674.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Histamine +0.8925","Annotations":"Histamine [ C5 H9 N3, overall=86.05, db=86.05, CAS ID=51-45-6, KEGG ID=C00388, METLIN ID=68, HMP ID=HMDB00870 ]","CAS Number":"51-45-6","ChEBI ID":"","Compound Name":"Histamine +0.8925","Ionization mode":"+","Mass":"111.0795","Retention Time":"0.8925","Score":"86.05","KEGG ID":"C00388","MS1 Composite Spectrum":"(245.1473, 1844.88)(112.0868, 53738.21)(113.0901, 4220.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N3","Frequency":"2","HMP ID":"HMDB00870","LMP ID":""},{"Metabolite":"Homoanserine","Annotations":"Homoanserine [ C11 H18 N4 O3, overall=81.60, db=81.60, CAS ID=20314-38-9, METLIN ID=58302, HMP ID=HMDB05767 ]","CAS Number":"20314-38-9","ChEBI ID":"","Compound Name":"Homoanserine","Ionization mode":"+","Mass":"254.1384","Retention Time":"3.5245","Score":"81.6","KEGG ID":"","MS1 Composite Spectrum":"(277.1277, 8023.14)(255.1457, 20257.17)(256.15, 2911.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O3","Frequency":"2","HMP ID":"HMDB05767","LMP ID":""},{"Metabolite":"Homoanserine +0.9395","Annotations":"Homoanserine [ C11 H18 N4 O3, overall=76.89, db=76.89, CAS ID=20314-38-9, METLIN ID=58302, HMP ID=HMDB05767 ]","CAS Number":"20314-38-9","ChEBI ID":"","Compound Name":"Homoanserine +0.9395","Ionization mode":"+","Mass":"254.1383","Retention Time":"0.9395","Score":"76.89","KEGG ID":"","MS1 Composite Spectrum":"(255.1456, 48603.45)(256.1482, 7405.12)(257.1326, 3941.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O3","Frequency":"2","HMP ID":"HMDB05767","LMP ID":""},{"Metabolite":"Hycanthone +3.2405","Annotations":"Hycanthone [ C20 H24 N2 O2 S, overall=57.98, db=57.98, CAS ID=3105-97-3, KEGG ID=D00541, METLIN ID=43996 ]","CAS Number":"3105-97-3","ChEBI ID":"","Compound Name":"Hycanthone +3.2405","Ionization mode":"+","Mass":"356.1534","Retention Time":"3.2405","Score":"57.98","KEGG ID":"D00541","MS1 Composite Spectrum":"(357.1607, 10199.69)(358.1637, 912.36)(359.1689, 1175.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hycanthone +3.4334998","Annotations":"Hycanthone [ C20 H24 N2 O2 S, overall=69.43, db=69.43, CAS ID=3105-97-3, KEGG ID=D00541, METLIN ID=43996 ]","CAS Number":"3105-97-3","ChEBI ID":"","Compound Name":"Hycanthone +3.4334998","Ionization mode":"+","Mass":"373.1827","Retention Time":"3.4334998","Score":"69.43","KEGG ID":"D00541","MS1 Composite Spectrum":"(356.1714, 1284.15)(374.19, 23018.77)(375.1933, 3498.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hydrocortisone butyrate propionate -9.7085","Annotations":"Hydrocortisone butyrate propionate [ C28 H40 O7, overall=68.59, db=68.59, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydrocortisone butyrate propionate -9.7085","Ionization mode":"-","Mass":"488.2787","Retention Time":"9.7085","Score":"68.59","KEGG ID":"C13358","MS1 Composite Spectrum":"(487.2714, 3071.5)(488.2743, 891.09)(489.2708, 617.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST02030128"},{"Metabolite":"Hydroxy-3-O-methyl-6?-naltrexol","Annotations":"Hydroxy-3-O-methyl-6?-naltrexol [ C21 H27 N O5, overall=40.77, db=40.77, CAS ID=57355-35-8, METLIN ID=1431 ]","CAS Number":"57355-35-8","ChEBI ID":"","Compound Name":"Hydroxy-3-O-methyl-6?-naltrexol","Ionization mode":"+","Mass":"373.1925","Retention Time":"4.5485","Score":"40.77","KEGG ID":"","MS1 Composite Spectrum":"(374.1997, 5462.0)(375.1906, 1759.26)(376.1871, 1525.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +1.038","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=54.47, db=54.47, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +1.038","Ionization mode":"+","Mass":"227.1167","Retention Time":"1.038","Score":"54.47","KEGG ID":"","MS1 Composite Spectrum":"(228.124, 9408.73)(229.122, 2522.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +4.4709997","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=59.66, db=59.66, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +4.4709997","Ionization mode":"+","Mass":"227.1173","Retention Time":"4.4709997","Score":"59.66","KEGG ID":"","MS1 Composite Spectrum":"(250.1091, 4111.68)(251.1124, 1522.37)(228.1239, 12414.78)(229.1228, 2880.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxythiopental +3.8225","Annotations":"Hydroxythiopental [ C11 H18 N2 O3 S, overall=68.37, db=68.37, CAS ID=104328-21-4, METLIN ID=2834 ]","CAS Number":"104328-21-4","ChEBI ID":"","Compound Name":"Hydroxythiopental +3.8225","Ionization mode":"+","Mass":"275.1294","Retention Time":"3.8225","Score":"68.37","KEGG ID":"","MS1 Composite Spectrum":"(276.1367, 43328.95)(277.1393, 7420.44)(278.1344, 15616.85)(279.1376, 2184.79)(280.1513, 742.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxythiopental +4.1945","Annotations":"Hydroxythiopental [ C11 H18 N2 O3 S, overall=68.16, db=68.16, CAS ID=104328-21-4, METLIN ID=2834 ]","CAS Number":"104328-21-4","ChEBI ID":"","Compound Name":"Hydroxythiopental +4.1945","Ionization mode":"+","Mass":"275.1295","Retention Time":"4.1945","Score":"68.16","KEGG ID":"","MS1 Composite Spectrum":"(276.1367, 1213545.5)(277.1401, 180536.9)(278.1348, 391360.6)(279.1373, 59776.32)(280.1413, 7417.59)(281.1487, 1276.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hymexazol N-glucoside","Annotations":"Hymexazol N-glucoside [ C10 H15 N O7, overall=60.09, db=60.09, KEGG ID=C11104, METLIN ID=68845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hymexazol N-glucoside","Ionization mode":"-","Mass":"261.0843","Retention Time":"1.6110001","Score":"60.09","KEGG ID":"C11104","MS1 Composite Spectrum":"(260.077, 4606.21)(261.0765, 886.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"IACI -8.2955","Annotations":"IACI [ C26 H27 I N6 O3, overall=57.12, db=57.12, KEGG ID=C11600, METLIN ID=69121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"IACI -8.2955","Ionization mode":"-","Mass":"598.1212","Retention Time":"8.2955","Score":"57.12","KEGG ID":"C11600","MS1 Composite Spectrum":"(597.1139, 14368.82)(598.1167, 4731.38)(599.1112, 10519.49)(600.1144, 2906.45)(601.1101, 2341.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H27 I N6 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"I-BOP","Annotations":"I-BOP [ C23 H29 I O5, overall=58.75, db=58.75, CAS ID=128719-90-4, METLIN ID=64845 ]","CAS Number":"128719-90-4","ChEBI ID":"","Compound Name":"I-BOP","Ionization mode":"-","Mass":"512.1012","Retention Time":"10.93","Score":"58.75","KEGG ID":"","MS1 Composite Spectrum":"(511.095, 3186.69)(512.0989, 950.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 I O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Idanpramine -7.0804996","Annotations":"Idanpramine [ C24 H29 N3 O4, overall=60.79, db=60.79, CAS ID=25466-44-8, KEGG ID=C17728, METLIN ID=71884 ]","CAS Number":"25466-44-8","ChEBI ID":"","Compound Name":"Idanpramine -7.0804996","Ionization mode":"-","Mass":"469.219","Retention Time":"7.0804996","Score":"60.79","KEGG ID":"C17728","MS1 Composite Spectrum":"(468.2117, 3076.01)(469.2201, 1143.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H29 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone","Annotations":"Idebenone [ C19 H30 O5, overall=80.33, db=80.33, CAS ID=58186-27-9, METLIN ID=757 ]","CAS Number":"58186-27-9","ChEBI ID":"","Compound Name":"Idebenone","Ionization mode":"-","Mass":"384.2138","Retention Time":"3.637","Score":"80.33","KEGG ID":"","MS1 Composite Spectrum":"(383.2065, 19570.92)(384.2097, 4165.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"I-Honaucin A","Annotations":"I-Honaucin A [ C8 H9 I O4, overall=49.66, db=49.66, METLIN ID=65491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"I-Honaucin A","Ionization mode":"-","Mass":"355.9768","Retention Time":"4.697","Score":"49.66","KEGG ID":"","MS1 Composite Spectrum":"(354.9695, 7710.8)(355.9718, 1395.43)(356.9665, 5032.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 I O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=74.73, db=74.73, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe","Ionization mode":"+","Mass":"278.1635","Retention Time":"1.3955","Score":"74.73","KEGG ID":"","MS1 Composite Spectrum":"(301.1503, 4462.03)(279.171, 22300.02)(280.1729, 5332.13)(296.1939, 1900.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe +1.6285","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=47.36, db=47.36, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe +1.6285","Ionization mode":"+","Mass":"278.1623","Retention Time":"1.6285","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(301.152, 3341.36)(279.1675, 2275.26)(296.1945, 1911.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe +3.5885","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=90.19, db=90.19, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe +3.5885","Ionization mode":"+","Mass":"278.1632","Retention Time":"3.5885","Score":"90.19","KEGG ID":"","MS1 Composite Spectrum":"(279.1705, 26337.72)(280.1725, 5572.56)(281.1672, 862.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Pro Ala +3.415","Annotations":"Ile Pro Ala [ C14 H25 N3 O4, overall=48.99, db=48.99, METLIN ID=17776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Pro Ala +3.415","Ionization mode":"+","Mass":"299.1875","Retention Time":"3.415","Score":"48.99","KEGG ID":"","MS1 Composite Spectrum":"(322.1762, 5203.42)(323.1748, 1617.53)(300.1966, 1830.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Imetit +1.334","Annotations":"Imetit [ C6 H10 N4 S, overall=42.52, db=42.52, CAS ID=102203-18-9, KEGG ID=C17931, METLIN ID=71953 ]","CAS Number":"102203-18-9","ChEBI ID":"","Compound Name":"Imetit +1.334","Ionization mode":"+","Mass":"148.0792","Retention Time":"1.334","Score":"42.52","KEGG ID":"C17931","MS1 Composite Spectrum":"(171.0689, 3377.5)(319.1445, 1904.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Imibenconazole","Annotations":"Imibenconazole [ C17 H13 Cl3 N4 S, overall=66.66, db=66.66, CAS ID=86598-92-7, KEGG ID=C18468, METLIN ID=72274 ]","CAS Number":"86598-92-7","ChEBI ID":"","Compound Name":"Imibenconazole","Ionization mode":"-","Mass":"455.999","Retention Time":"3.264","Score":"66.66","KEGG ID":"C18468","MS1 Composite Spectrum":"(454.9917, 13066.6)(455.993, 3187.28)(456.9907, 2150.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H13 Cl3 N4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Imidazoleacetic acid +2.5875","Annotations":"Imidazoleacetic acid [ C5 H6 N2 O2, overall=70.49, db=70.49, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ]","CAS Number":"645-65-8","ChEBI ID":"","Compound Name":"Imidazoleacetic acid +2.5875","Ionization mode":"+","Mass":"126.0415","Retention Time":"2.5875","Score":"70.49","KEGG ID":"C02835","MS1 Composite Spectrum":"(127.0488, 24878.86)(128.0559, 2019.74)(144.0765, 2592.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"2","HMP ID":"HMDB02024","LMP ID":""},{"Metabolite":"Indicumenone","Annotations":"Indicumenone [ C15 H24 O3, overall=77.77, db=77.77, KEGG ID=C17612, METLIN ID=71816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indicumenone","Ionization mode":"+","Mass":"274.1533","Retention Time":"3.5435","Score":"77.77","KEGG ID":"C17612","MS1 Composite Spectrum":"(275.1606, 13965.71)(276.1638, 2807.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Indicumenone +5.1879997","Annotations":"Indicumenone [ C15 H24 O3, overall=80.76, db=80.76, KEGG ID=C17612, METLIN ID=71816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indicumenone +5.1879997","Ionization mode":"+","Mass":"252.1732","Retention Time":"5.1879997","Score":"80.76","KEGG ID":"C17612","MS1 Composite Spectrum":"(235.1698, 8756.92)(236.1717, 2356.53)(253.1806, 12982.46)(254.1837, 2640.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde -5.1705","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=87.27, db=87.27, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ]","CAS Number":"487-89-8","ChEBI ID":"","Compound Name":"Indole-3-carboxaldehyde -5.1705","Ionization mode":"-","Mass":"145.0528","Retention Time":"5.1705","Score":"87.27","KEGG ID":"C08493","MS1 Composite Spectrum":"(144.0462, 1715.95)(190.051, 21263.86)(191.0541, 2569.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=62.47, db=62.47, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside","Ionization mode":"-","Mass":"572.1727","Retention Time":"7.457","Score":"62.47","KEGG ID":"C09114","MS1 Composite Spectrum":"(571.1648, 3052.31)(572.1714, 1135.94)(573.1748, 937.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Iprobenfos","Annotations":"Iprobenfos [ C13 H21 O3 P S, overall=68.90, db=68.90, CAS ID=26087-47-8, KEGG ID=C15230, METLIN ID=70711 ]","CAS Number":"26087-47-8","ChEBI ID":"","Compound Name":"Iprobenfos","Ionization mode":"-","Mass":"334.102","Retention Time":"1.143","Score":"68.9","KEGG ID":"C15230","MS1 Composite Spectrum":"(333.0941, 12810.71)(334.098, 1419.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 O3 P S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isobenzan","Annotations":"Isobenzan [ C9 H4 Cl8 O, overall=43.96, db=43.96, CAS ID=297-78-9, KEGG ID=C18960, METLIN ID=72720 ]","CAS Number":"297-78-9","ChEBI ID":"","Compound Name":"Isobenzan","Ionization mode":"+","Mass":"429.7593","Retention Time":"5.524","Score":"43.96","KEGG ID":"C18960","MS1 Composite Spectrum":"(430.7666, 10054.6)(431.7747, 4054.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 Cl8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isobenzan -0.884","Annotations":"Isobenzan [ C9 H4 Cl8 O, overall=41.12, db=41.12, CAS ID=297-78-9, KEGG ID=C18960, METLIN ID=72720 ]","CAS Number":"297-78-9","ChEBI ID":"","Compound Name":"Isobenzan -0.884","Ionization mode":"-","Mass":"407.7782","Retention Time":"0.884","Score":"41.12","KEGG ID":"C18960","MS1 Composite Spectrum":"(860.5627, 2785.97)(406.7714, 9061.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 Cl8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutylmethylxanthine +3.1845","Annotations":"Isobutylmethylxanthine [ C10 H14 N4 O2, overall=42.86, db=42.86, CAS ID=28822-58-4, METLIN ID=44462 ]","CAS Number":"28822-58-4","ChEBI ID":"","Compound Name":"Isobutylmethylxanthine +3.1845","Ionization mode":"+","Mass":"222.1111","Retention Time":"3.1845","Score":"42.86","KEGG ID":"","MS1 Composite Spectrum":"(245.1013, 5075.98)(223.1179, 11467.42)(240.1417, 3034.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutylmethylxanthine +3.296","Annotations":"Isobutylmethylxanthine [ C10 H14 N4 O2, overall=44.08, db=44.08, CAS ID=28822-58-4, METLIN ID=44462 ]","CAS Number":"28822-58-4","ChEBI ID":"","Compound Name":"Isobutylmethylxanthine +3.296","Ionization mode":"+","Mass":"222.1111","Retention Time":"3.296","Score":"44.08","KEGG ID":"","MS1 Composite Spectrum":"(245.1015, 3148.87)(223.1177, 5254.54)(224.1278, 1187.5)(225.1244, 1252.71)(240.1446, 5660.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutylmethylxanthine +4.3500004","Annotations":"Isobutylmethylxanthine [ C10 H14 N4 O2, overall=80.95, db=80.95, CAS ID=28822-58-4, METLIN ID=44462 ]","CAS Number":"28822-58-4","ChEBI ID":"","Compound Name":"Isobutylmethylxanthine +4.3500004","Ionization mode":"+","Mass":"222.1113","Retention Time":"4.3500004","Score":"80.95","KEGG ID":"","MS1 Composite Spectrum":"(223.1189, 7045.34)(240.1448, 8878.3)(241.1475, 1501.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"iso-Debromo-laurinterol +3.834","Annotations":"iso-Debromo-laurinterol [ C15 H20 O, overall=66.96, db=66.96, METLIN ID=53401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"iso-Debromo-laurinterol +3.834","Ionization mode":"+","Mass":"238.1338","Retention Time":"3.834","Score":"66.96","KEGG ID":"","MS1 Composite Spectrum":"(239.1403, 7035.62)(240.1413, 1691.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A +3.7535","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=73.52, db=73.52, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A +3.7535","Ionization mode":"+","Mass":"311.1377","Retention Time":"3.7535","Score":"73.52","KEGG ID":"C20027","MS1 Composite Spectrum":"(312.1449, 9127.5)(313.1472, 2200.91)(329.1762, 1825.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isoeugenol","Annotations":"Isoeugenol [ C10 H12 O2, overall=54.27, db=54.27, CAS ID=97-54-1, KEGG ID=C10469, METLIN ID=58323, HMP ID=HMDB05802 ]","CAS Number":"97-54-1","ChEBI ID":"","Compound Name":"Isoeugenol","Ionization mode":"+","Mass":"182.0947","Retention Time":"5.3999996","Score":"54.27","KEGG ID":"C10469","MS1 Composite Spectrum":"(165.0913, 4408.86)(166.0917, 1138.15)(183.1014, 2819.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O2","Frequency":"2","HMP ID":"HMDB05802","LMP ID":""},{"Metabolite":"Isoguanosine +2.9265","Annotations":"Isoguanosine [ C10 H13 N5 O5, overall=86.30, db=86.30, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ]","CAS Number":"1818-71-9","ChEBI ID":"","Compound Name":"Isoguanosine +2.9265","Ionization mode":"+","Mass":"283.0919","Retention Time":"2.9265","Score":"86.3","KEGG ID":"C08432","MS1 Composite Spectrum":"(306.081, 1363.13)(284.0992, 13267.7)(285.1021, 1678.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isopentenyladenine-9-N-glucoside","Annotations":"Isopentenyladenine-9-N-glucoside [ C17 H25 N5 O4, overall=63.40, db=63.40, METLIN ID=62882, HMP ID=HMDB12240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopentenyladenine-9-N-glucoside","Ionization mode":"+","Mass":"363.1909","Retention Time":"4.9915","Score":"63.4","KEGG ID":"","MS1 Composite Spectrum":"(364.1978, 5533.07)(365.2029, 1791.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N5 O4","Frequency":"2","HMP ID":"HMDB12240","LMP ID":""},{"Metabolite":"Isopropalin","Annotations":"Isopropalin [ C15 H23 N3 O4, overall=31.24, db=31.24, CAS ID=33820-53-0, KEGG ID=C19063, METLIN ID=72811 ]","CAS Number":"33820-53-0","ChEBI ID":"","Compound Name":"Isopropalin","Ionization mode":"+","Mass":"309.1695","Retention Time":"1.397","Score":"31.24","KEGG ID":"C19063","MS1 Composite Spectrum":"(310.1767, 18764.05)(311.1751, 4627.8)(312.1682, 5754.84)(327.1989, 1612.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isopropenylacetic acid +1.3870001","Annotations":"Isopropenylacetic acid [ C5 H8 O2, overall=53.93, db=53.93, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopropenylacetic acid +1.3870001","Ionization mode":"+","Mass":"100.0526","Retention Time":"1.3870001","Score":"53.93","KEGG ID":"","MS1 Composite Spectrum":"(101.0597, 16713.83)(102.0569, 2417.38)(218.1393, 26208.9)(219.1388, 6972.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01020110"},{"Metabolite":"Isoproturon","Annotations":"Isoproturon [ C12 H18 N2 O, overall=66.74, db=66.74, CAS ID=34123-59-6, KEGG ID=C11005, METLIN ID=68764 ]","CAS Number":"34123-59-6","ChEBI ID":"","Compound Name":"Isoproturon","Ionization mode":"+","Mass":"206.1426","Retention Time":"4.5225","Score":"66.74","KEGG ID":"C11005","MS1 Composite Spectrum":"(207.1498, 6598.66)(208.1517, 1615.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isoquinoline N-oxide +6.2325","Annotations":"Isoquinoline N-oxide [ C9 H7 N O, overall=86.12, db=86.12, CAS ID=1532-72-5, METLIN ID=4111 ]","CAS Number":"1532-72-5","ChEBI ID":"","Compound Name":"Isoquinoline N-oxide +6.2325","Ionization mode":"+","Mass":"145.0532","Retention Time":"6.2325","Score":"86.12","KEGG ID":"","MS1 Composite Spectrum":"(146.0604, 28263.45)(147.0637, 3338.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isouron +2.2705","Annotations":"Isouron [ C10 H17 N3 O2, overall=84.99, db=84.99, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ]","CAS Number":"55861-78-4","ChEBI ID":"","Compound Name":"Isouron +2.2705","Ionization mode":"+","Mass":"211.1327","Retention Time":"2.2705","Score":"84.99","KEGG ID":"C18432","MS1 Composite Spectrum":"(212.14, 19288.6)(213.1432, 2488.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isouron +2.398","Annotations":"Isouron [ C10 H17 N3 O2, overall=85.54, db=85.54, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ]","CAS Number":"55861-78-4","ChEBI ID":"","Compound Name":"Isouron +2.398","Ionization mode":"+","Mass":"211.1326","Retention Time":"2.398","Score":"85.54","KEGG ID":"C18432","MS1 Composite Spectrum":"(212.1399, 26020.53)(213.1429, 3486.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isoxaben","Annotations":"Isoxaben [ C18 H24 N2 O4, overall=79.02, db=79.02, CAS ID=82558-50-7, KEGG ID=C18504, METLIN ID=72310 ]","CAS Number":"82558-50-7","ChEBI ID":"","Compound Name":"Isoxaben","Ionization mode":"+","Mass":"332.1735","Retention Time":"4.9","Score":"79.02","KEGG ID":"C18504","MS1 Composite Spectrum":"(333.1808, 5532.95)(334.185, 1400.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isoxaben +5.003","Annotations":"Isoxaben [ C18 H24 N2 O4, overall=62.86, db=62.86, CAS ID=82558-50-7, KEGG ID=C18504, METLIN ID=72310 ]","CAS Number":"82558-50-7","ChEBI ID":"","Compound Name":"Isoxaben +5.003","Ionization mode":"+","Mass":"332.174","Retention Time":"5.003","Score":"62.86","KEGG ID":"C18504","MS1 Composite Spectrum":"(333.1813, 3779.76)(334.1846, 1393.13)(350.2023, 2112.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +8.309","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=77.85, db=77.85, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +8.309","Ionization mode":"+","Mass":"590.3102","Retention Time":"8.309","Score":"77.85","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3175, 14197.14)(592.3211, 5858.93)(593.3284, 2851.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"2","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Janex-1 +3.264","Annotations":"Janex-1 [ C16 H15 N3 O3, overall=71.81, db=71.81, CAS ID=202475-60-3, METLIN ID=45316 ]","CAS Number":"202475-60-3","ChEBI ID":"","Compound Name":"Janex-1 +3.264","Ionization mode":"+","Mass":"297.1091","Retention Time":"3.264","Score":"71.81","KEGG ID":"","MS1 Composite Spectrum":"(298.1163, 8663.05)(299.1265, 1742.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 007","Annotations":"JWH 007 [ C25 H25 N O, overall=71.41, db=71.41, CAS ID=155471-10-6, METLIN ID=64750 ]","CAS Number":"155471-10-6","ChEBI ID":"","Compound Name":"JWH 007","Ionization mode":"+","Mass":"377.1749","Retention Time":"4.2105","Score":"71.41","KEGG ID":"","MS1 Composite Spectrum":"(378.1825, 6595.32)(379.1884, 2438.97)(380.1886, 1253.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 018 2-hydroxyindole metabolite","Annotations":"JWH 018 2-hydroxyindole metabolite [ C24 H23 N O2, overall=76.51, db=76.51, METLIN ID=64904 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JWH 018 2-hydroxyindole metabolite","Ionization mode":"+","Mass":"379.1568","Retention Time":"5.2345","Score":"76.51","KEGG ID":"","MS1 Composite Spectrum":"(380.1641, 24690.97)(381.1679, 6200.44)(382.1657, 2341.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H23 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kaempferol 3-glucuronide-7-glucoside","Annotations":"Kaempferol 3-glucuronide-7-glucoside [ C27 H28 O17, overall=49.96, db=49.96, Lipid ID=LMPK12111867, METLIN ID=50283 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3-glucuronide-7-glucoside","Ionization mode":"+","Mass":"624.1346","Retention Time":"6.764","Score":"49.96","KEGG ID":"","MS1 Composite Spectrum":"(625.1418, 22947.54)(626.1392, 1562.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O17","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111867"},{"Metabolite":"Kalkitoxin","Annotations":"Kalkitoxin [ C21 H38 N2 O S, overall=49.35, db=49.35, METLIN ID=65375 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kalkitoxin","Ionization mode":"+","Mass":"366.2741","Retention Time":"13.4295","Score":"49.35","KEGG ID":"","MS1 Composite Spectrum":"(389.2615, 1146.59)(367.2817, 4047.46)(368.2855, 1314.14)(369.2731, 1453.66)(384.3082, 1754.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H38 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kanamycin","Annotations":"Kanamycin [ C18 H36 N4 O11, overall=63.79, db=63.79, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanamycin","Ionization mode":"-","Mass":"544.2607","Retention Time":"7.1825","Score":"63.79","KEGG ID":"C01822","MS1 Composite Spectrum":"(543.2535, 2167.59)(544.2561, 736.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N4 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kanamycin -8.1975","Annotations":"Kanamycin [ C18 H36 N4 O11, overall=58.55, db=58.55, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanamycin -8.1975","Ionization mode":"-","Mass":"544.2604","Retention Time":"8.1975","Score":"58.55","KEGG ID":"C01822","MS1 Composite Spectrum":"(543.2539, 2151.44)(544.255, 788.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N4 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kanamycin A 3'-phosphate","Annotations":"Kanamycin A 3'-phosphate [ C18 H37 N4 O14 P, overall=79.70, db=79.70, CAS ID=17029-36-6, KEGG ID=C03281, METLIN ID=65947 ]","CAS Number":"17029-36-6","ChEBI ID":"","Compound Name":"Kanamycin A 3'-phosphate","Ionization mode":"+","Mass":"581.2318","Retention Time":"1.6225","Score":"79.7","KEGG ID":"C03281","MS1 Composite Spectrum":"(582.2391, 24695.85)(583.242, 7574.77)(584.2486, 2817.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N4 O14 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kanokoside C","Annotations":"Kanokoside C [ C27 H42 O17, overall=69.38, db=69.38, KEGG ID=C17430, METLIN ID=71686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanokoside C","Ionization mode":"+","Mass":"655.2692","Retention Time":"1.6275","Score":"69.38","KEGG ID":"C17430","MS1 Composite Spectrum":"(656.2765, 10402.31)(657.2782, 3671.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 O17","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Khellol glucoside","Annotations":"Khellol glucoside [ C19 H20 O10, overall=84.67, db=84.67, CAS ID=17226-75-4, KEGG ID=C09011, METLIN ID=67349 ]","CAS Number":"17226-75-4","ChEBI ID":"","Compound Name":"Khellol glucoside","Ionization mode":"+","Mass":"408.1056","Retention Time":"0.95449996","Score":"84.67","KEGG ID":"C09011","MS1 Composite Spectrum":"(409.1129, 61133.63)(410.1162, 8753.5)(411.1276, 2776.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kinetin Riboside","Annotations":"Kinetin Riboside [ C15 H17 N5 O5, overall=65.18, db=65.18, CAS ID=4338-47-0, METLIN ID=43508 ]","CAS Number":"4338-47-0","ChEBI ID":"","Compound Name":"Kinetin Riboside","Ionization mode":"-","Mass":"407.1415","Retention Time":"3.184","Score":"65.18","KEGG ID":"","MS1 Composite Spectrum":"(406.1342, 6632.41)(407.1378, 1589.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kni 102","Annotations":"Kni 102 [ C31 H41 N5 O7, overall=94.46, db=94.46, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ]","CAS Number":"139694-65-8","ChEBI ID":"","Compound Name":"Kni 102","Ionization mode":"-","Mass":"655.3202","Retention Time":"9.068001","Score":"94.46","KEGG ID":"C15654","MS1 Composite Spectrum":"(654.3129, 13449.84)(655.3158, 4975.83)(656.3195, 1441.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H41 N5 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kukoamine D +4.0275","Annotations":"Kukoamine D [ C28 H42 N4 O6, overall=69.62, db=69.62, KEGG ID=C17618, METLIN ID=71821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kukoamine D +4.0275","Ionization mode":"+","Mass":"265.155","Retention Time":"4.0275","Score":"69.62","KEGG ID":"C17618","MS1 Composite Spectrum":"(266.1623, 4691.06)(531.3173, 6977.84)(532.3195, 2803.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kuwanol D -11.537001","Annotations":"Kuwanol D [ C25 H28 O5, overall=80.52, db=80.52, Lipid ID=LMPK12120120, METLIN ID=51924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kuwanol D -11.537001","Ionization mode":"-","Mass":"408.1933","Retention Time":"11.537001","Score":"80.52","KEGG ID":"","MS1 Composite Spectrum":"(407.1862, 4709.21)(408.1896, 1076.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120120"},{"Metabolite":"L-365260 -7.232","Annotations":"L-365260 [ C24 H22 N4 O2, overall=81.23, db=81.23, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ]","CAS Number":"118101-09-0","ChEBI ID":"","Compound Name":"L-365260 -7.232","Ionization mode":"-","Mass":"398.1751","Retention Time":"7.232","Score":"81.23","KEGG ID":"C15026","MS1 Composite Spectrum":"(397.1678, 2968.79)(398.1713, 789.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-365260 -7.323","Annotations":"L-365260 [ C24 H22 N4 O2, overall=80.90, db=80.90, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ]","CAS Number":"118101-09-0","ChEBI ID":"","Compound Name":"L-365260 -7.323","Ionization mode":"-","Mass":"398.1754","Retention Time":"7.323","Score":"80.9","KEGG ID":"C15026","MS1 Composite Spectrum":"(397.1681, 7028.23)(398.1714, 1685.16)(399.1724, 836.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"LacCer(d18:1/18:1(9Z))","Annotations":"LacCer(d18:1/18:1(9Z)) [ C48 H89 N O13, overall=46.41, db=46.41, Lipid ID=LMSP0501AB11, METLIN ID=83815 ]","CAS Number":"","ChEBI ID":"","Compound Name":"LacCer(d18:1/18:1(9Z))","Ionization mode":"-","Mass":"443.8131","Retention Time":"0.8785","Score":"46.41","KEGG ID":"","MS1 Composite Spectrum":"(886.625, 2641.67)(442.8032, 2573.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H89 N O13","Frequency":"2","HMP ID":"","LMP ID":"LMSP0501AB11"},{"Metabolite":"Lactitol","Annotations":"Lactitol [ C12 H24 O11, overall=53.60, db=53.60, CAS ID=585-86-4, METLIN ID=44766 ]","CAS Number":"585-86-4","ChEBI ID":"","Compound Name":"Lactitol","Ionization mode":"+","Mass":"361.1601","Retention Time":"1.395","Score":"53.6","KEGG ID":"","MS1 Composite Spectrum":"(344.1655, 2118.72)(362.1674, 5735.43)(363.1749, 3400.86)(364.1643, 4453.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lactobionic acid","Annotations":"Lactobionic acid [ C12 H22 O12, overall=53.49, db=53.49, CAS ID=96-82-2, METLIN ID=44767 ]","CAS Number":"96-82-2","ChEBI ID":"","Compound Name":"Lactobionic acid","Ionization mode":"-","Mass":"358.1086","Retention Time":"5.6025","Score":"53.49","KEGG ID":"","MS1 Composite Spectrum":"(357.1014, 4187.1)(358.1067, 1001.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +4.281","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=44.55, db=44.55, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +4.281","Ionization mode":"+","Mass":"183.0904","Retention Time":"4.281","Score":"44.55","KEGG ID":"C00788","MS1 Composite Spectrum":"(166.087, 2391.34)(206.0814, 1491.93)(184.0976, 13531.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- -1.9890001","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=86.74, db=86.74, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- -1.9890001","Ionization mode":"-","Mass":"131.0946","Retention Time":"1.9890001","Score":"86.74","KEGG ID":"","MS1 Composite Spectrum":"(130.0873, 12914.28)(131.0909, 1087.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lappaol A","Annotations":"Lappaol A [ C30 H32 O9, overall=65.32, db=65.32, KEGG ID=C17684, METLIN ID=71861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lappaol A","Ionization mode":"-","Mass":"536.2052","Retention Time":"9.88","Score":"65.32","KEGG ID":"C17684","MS1 Composite Spectrum":"(535.1979, 2566.55)(536.2022, 832.99)(537.1988, 804.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H32 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lappaol C +3.527","Annotations":"Lappaol C [ C30 H34 O10, overall=47.38, db=47.38, KEGG ID=C17686, METLIN ID=71863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lappaol C +3.527","Ionization mode":"+","Mass":"554.2182","Retention Time":"3.527","Score":"47.38","KEGG ID":"C17686","MS1 Composite Spectrum":"(555.2254, 8718.21)(556.2331, 2855.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H34 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lappaol C +3.5609999","Annotations":"Lappaol C [ C30 H34 O10, overall=49.63, db=49.63, KEGG ID=C17686, METLIN ID=71863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lappaol C +3.5609999","Ionization mode":"+","Mass":"554.2188","Retention Time":"3.5609999","Score":"49.63","KEGG ID":"C17686","MS1 Composite Spectrum":"(555.2261, 6290.46)(556.2309, 2354.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H34 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Arginine phosphate +5.2795","Annotations":"L-Arginine phosphate [ C6 H15 N4 O5 P, overall=26.23, db=26.23, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ]","CAS Number":"1189-11-3","ChEBI ID":"","Compound Name":"L-Arginine phosphate +5.2795","Ionization mode":"+","Mass":"254.0804","Retention Time":"5.2795","Score":"26.23","KEGG ID":"C05945","MS1 Composite Spectrum":"(277.0699, 3000.52)(272.1141, 6102.01)(273.1223, 1296.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N4 O5 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Laurencione diacetate -1.7315","Annotations":"Laurencione diacetate [ C9 H12 O5, overall=86.93, db=86.93, METLIN ID=65391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Laurencione diacetate -1.7315","Ionization mode":"-","Mass":"200.0684","Retention Time":"1.7315","Score":"86.93","KEGG ID":"","MS1 Composite Spectrum":"(199.0611, 11797.09)(200.0642, 1132.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Laurencione diacetate -1.7865","Annotations":"Laurencione diacetate [ C9 H12 O5, overall=85.75, db=85.75, METLIN ID=65391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Laurencione diacetate -1.7865","Ionization mode":"-","Mass":"200.0685","Retention Time":"1.7865","Score":"85.75","KEGG ID":"","MS1 Composite Spectrum":"(199.0612, 11629.48)(200.0637, 1094.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lentiginosine +4.3164997","Annotations":"Lentiginosine [ C8 H15 N O2, overall=86.56, db=86.56, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +4.3164997","Ionization mode":"+","Mass":"157.1107","Retention Time":"4.3164997","Score":"86.56","KEGG ID":"C10155","MS1 Composite Spectrum":"(140.1072, 12234.86)(158.118, 149453.38)(159.121, 14765.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +3.269","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=86.17, db=86.17, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +3.269","Ionization mode":"+","Mass":"202.132","Retention Time":"3.269","Score":"86.17","KEGG ID":"","MS1 Composite Spectrum":"(203.1393, 19833.76)(204.1415, 2174.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +3.812","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=78.10, db=78.10, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +3.812","Ionization mode":"+","Mass":"202.1324","Retention Time":"3.812","Score":"78.1","KEGG ID":"","MS1 Composite Spectrum":"(203.1396, 16444.98)(204.1415, 2561.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala -3.6075","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=87.33, db=87.33, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala -3.6075","Ionization mode":"-","Mass":"202.1315","Retention Time":"3.6075","Score":"87.33","KEGG ID":"","MS1 Composite Spectrum":"(201.1243, 18642.51)(202.1271, 1987.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala His +1.3924999","Annotations":"Leu Ala His [ C15 H25 N5 O4, overall=73.16, db=73.16, METLIN ID=16975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala His +1.3924999","Ionization mode":"+","Mass":"356.2171","Retention Time":"1.3924999","Score":"73.16","KEGG ID":"","MS1 Composite Spectrum":"(357.2244, 21440.94)(358.2212, 4141.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala His +6.52","Annotations":"Leu Ala His [ C15 H25 N5 O4, overall=59.73, db=59.73, METLIN ID=16975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala His +6.52","Ionization mode":"+","Mass":"361.1711","Retention Time":"6.52","Score":"59.73","KEGG ID":"","MS1 Composite Spectrum":"(362.1784, 8067.3)(363.1809, 2523.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Asp -1.3889999","Annotations":"Leu Asp [ C10 H18 N2 O5, overall=64.26, db=64.26, METLIN ID=23753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp -1.3889999","Ionization mode":"-","Mass":"246.1211","Retention Time":"1.3889999","Score":"64.26","KEGG ID":"","MS1 Composite Spectrum":"(245.1138, 10081.63)(246.1096, 1610.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Asp -3.8285","Annotations":"Leu Asp [ C10 H18 N2 O5, overall=45.64, db=45.64, METLIN ID=23753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp -3.8285","Ionization mode":"-","Mass":"246.121","Retention Time":"3.8285","Score":"45.64","KEGG ID":"","MS1 Composite Spectrum":"(245.1136, 4844.08)(227.1036, 1887.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Asp Glu","Annotations":"Leu Asp Glu [ C15 H25 N3 O8, overall=51.78, db=51.78, METLIN ID=21902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp Glu","Ionization mode":"+","Mass":"375.1648","Retention Time":"0.9345","Score":"51.78","KEGG ID":"","MS1 Composite Spectrum":"(358.1646, 1589.45)(376.1716, 11210.27)(377.1703, 3833.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Val Gly","Annotations":"Leu Val Gly [ C13 H25 N3 O4, overall=66.35, db=66.35, METLIN ID=18078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Val Gly","Ionization mode":"+","Mass":"287.1847","Retention Time":"3.5495","Score":"66.35","KEGG ID":"","MS1 Composite Spectrum":"(310.1733, 4677.48)(288.1922, 13873.91)(289.1892, 3066.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leucodelphinidin 3-O-alpha-L-rhamnopyranoside","Annotations":"Leucodelphinidin 3-O-alpha-L-rhamnopyranoside [ C21 H24 O12, overall=40.64, db=40.64, Lipid ID=LMPK12020206, METLIN ID=47422 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leucodelphinidin 3-O-alpha-L-rhamnopyranoside","Ionization mode":"-","Mass":"514.1321","Retention Time":"9.9995","Score":"40.64","KEGG ID":"","MS1 Composite Spectrum":"(513.1249, 12363.27)(514.1283, 4021.61)(515.123, 8129.09)(516.1252, 2188.81)(517.1216, 1796.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O12","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020206"},{"Metabolite":"Leucomycin V","Annotations":"Leucomycin V [ C35 H59 N O13, overall=84.26, db=84.26, CAS ID=22875-15-6, KEGG ID=C13103, METLIN ID=69535 ]","CAS Number":"22875-15-6","ChEBI ID":"","Compound Name":"Leucomycin V","Ionization mode":"+","Mass":"723.3833","Retention Time":"6.7","Score":"84.26","KEGG ID":"C13103","MS1 Composite Spectrum":"(724.3906, 8717.13)(725.3934, 3342.74)(726.3982, 1327.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H59 N O13","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leucyl-leucine +5.033","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=83.59, db=83.59, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ]","CAS Number":"2883-36-5","ChEBI ID":"","Compound Name":"Leucyl-leucine +5.033","Ionization mode":"+","Mass":"244.1792","Retention Time":"5.033","Score":"83.59","KEGG ID":"C11332","MS1 Composite Spectrum":"(267.1677, 2459.1)(245.1865, 53847.57)(246.1868, 10097.22)(247.1829, 1537.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leucyl-leucine -4.588","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=86.07, db=86.07, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ]","CAS Number":"2883-36-5","ChEBI ID":"","Compound Name":"Leucyl-leucine -4.588","Ionization mode":"-","Mass":"244.1782","Retention Time":"4.588","Score":"86.07","KEGG ID":"C11332","MS1 Composite Spectrum":"(243.1709, 31093.77)(244.174, 4410.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leucyl-leucine -4.757","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=85.97, db=85.97, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ]","CAS Number":"2883-36-5","ChEBI ID":"","Compound Name":"Leucyl-leucine -4.757","Ionization mode":"-","Mass":"244.1782","Retention Time":"4.757","Score":"85.97","KEGG ID":"C11332","MS1 Composite Spectrum":"(243.1709, 29918.79)(244.1744, 4274.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene F4","Annotations":"Leukotriene F4 [ C28 H44 N2 O8 S, overall=36.39, db=36.39, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ]","CAS Number":"83851-42-7","ChEBI ID":"","Compound Name":"Leukotriene F4","Ionization mode":"-","Mass":"628.3009","Retention Time":"9.066","Score":"36.39","KEGG ID":"C06462","MS1 Composite Spectrum":"(627.2936, 8175.03)(628.2976, 2837.23)(629.2883, 4552.13)(630.2881, 1434.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N2 O8 S","Frequency":"2","HMP ID":"HMDB06465","LMP ID":"LMFA03020009"},{"Metabolite":"Leukotriene F4 -6.9280005","Annotations":"Leukotriene F4 [ C28 H44 N2 O8 S, overall=54.87, db=54.87, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ]","CAS Number":"83851-42-7","ChEBI ID":"","Compound Name":"Leukotriene F4 -6.9280005","Ionization mode":"-","Mass":"628.2983","Retention Time":"6.9280005","Score":"54.87","KEGG ID":"C06462","MS1 Composite Spectrum":"(627.2917, 2764.0)(628.2957, 1133.21)(629.2962, 1592.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N2 O8 S","Frequency":"2","HMP ID":"HMDB06465","LMP ID":"LMFA03020009"},{"Metabolite":"Leukotriene F4 -9.235","Annotations":"Leukotriene F4 [ C28 H44 N2 O8 S, overall=68.64, db=68.64, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ]","CAS Number":"83851-42-7","ChEBI ID":"","Compound Name":"Leukotriene F4 -9.235","Ionization mode":"-","Mass":"628.3009","Retention Time":"9.235","Score":"68.64","KEGG ID":"C06462","MS1 Composite Spectrum":"(627.2936, 12386.09)(628.297, 5064.25)(629.2946, 7368.01)(630.2971, 2844.73)(631.3119, 2655.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N2 O8 S","Frequency":"2","HMP ID":"HMDB06465","LMP ID":"LMFA03020009"},{"Metabolite":"Levetiracetam +3.8545","Annotations":"Levetiracetam [ C8 H14 N2 O2, overall=70.00, db=70.00, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ]","CAS Number":"102767-28-2","ChEBI ID":"","Compound Name":"Levetiracetam +3.8545","Ionization mode":"+","Mass":"170.1057","Retention Time":"3.8545","Score":"70","KEGG ID":"C07841","MS1 Composite Spectrum":"(193.0971, 1834.44)(171.113, 12127.76)(172.1113, 1791.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Levofuraltadone +1.362","Annotations":"Levofuraltadone [ C13 H16 N4 O6, overall=76.71, db=76.71, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ]","CAS Number":"3795-88-8","ChEBI ID":"","Compound Name":"Levofuraltadone +1.362","Ionization mode":"+","Mass":"346.0882","Retention Time":"1.362","Score":"76.71","KEGG ID":"C19267","MS1 Composite Spectrum":"(329.0866, 1337.29)(347.0955, 7651.98)(348.102, 1364.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-gamma-glutamyl-L-isoleucine -3.8625","Annotations":"L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=98.32, db=98.32, METLIN ID=62019, HMP ID=HMDB11170 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-gamma-glutamyl-L-isoleucine -3.8625","Ionization mode":"-","Mass":"260.1367","Retention Time":"3.8625","Score":"98.32","KEGG ID":"","MS1 Composite Spectrum":"(259.1295, 21348.5)(260.1331, 2833.35)(261.1331, 608.06)(241.118, 1099.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"2","HMP ID":"HMDB11170","LMP ID":""},{"Metabolite":"L-Glutamic acid n-butyl ester","Annotations":"L-Glutamic acid n-butyl ester [ C9 H17 N O4, overall=85.03, db=85.03, CAS ID=152726-66-4, METLIN ID=3544 ]","CAS Number":"152726-66-4","ChEBI ID":"","Compound Name":"L-Glutamic acid n-butyl ester","Ionization mode":"+","Mass":"220.1429","Retention Time":"0.853","Score":"85.03","KEGG ID":"","MS1 Composite Spectrum":"(221.1502, 20181.87)(222.1528, 2403.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Glutamic acid n-butyl ester +1.1405001","Annotations":"L-Glutamic acid n-butyl ester [ C9 H17 N O4, overall=51.96, db=51.96, CAS ID=152726-66-4, METLIN ID=3544 ]","CAS Number":"152726-66-4","ChEBI ID":"","Compound Name":"L-Glutamic acid n-butyl ester +1.1405001","Ionization mode":"+","Mass":"203.1169","Retention Time":"1.1405001","Score":"51.96","KEGG ID":"","MS1 Composite Spectrum":"(204.1242, 8185.98)(205.123, 2242.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Histidinal","Annotations":"L-Histidinal [ C6 H9 N3 O, overall=76.41, db=76.41, CAS ID=, KEGG ID=C01929, METLIN ID=63490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Histidinal","Ionization mode":"+","Mass":"139.0746","Retention Time":"3.1799998","Score":"76.41","KEGG ID":"C01929","MS1 Composite Spectrum":"(140.0819, 27800.46)(141.0866, 3147.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +3.2015","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=78.06, db=78.06, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +3.2015","Ionization mode":"+","Mass":"195.0902","Retention Time":"3.2015","Score":"78.06","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0974, 7230.16)(197.0965, 855.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +3.6599998","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=76.07, db=76.07, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +3.6599998","Ionization mode":"+","Mass":"195.0899","Retention Time":"3.6599998","Score":"76.07","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0972, 12894.77)(197.0902, 1384.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine -10.2","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=70.34, db=70.34, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine -10.2","Ionization mode":"-","Mass":"195.0894","Retention Time":"10.2","Score":"70.34","KEGG ID":"C18622","MS1 Composite Spectrum":"(194.0821, 4253.95)(195.0847, 876.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Linoleoyl Ethanolamide","Annotations":"Linoleoyl Ethanolamide [ C20 H37 N O2, overall=85.13, db=85.13, Lipid ID=LMFA08040004, CAS ID=68171-52-8, METLIN ID=3718, HMP ID=HMDB12252 ]","CAS Number":"68171-52-8","ChEBI ID":"","Compound Name":"Linoleoyl Ethanolamide","Ionization mode":"+","Mass":"323.2827","Retention Time":"12.3155","Score":"85.13","KEGG ID":"","MS1 Composite Spectrum":"(346.272, 6551.25)(347.2741, 1846.3)(324.2899, 16535.31)(325.2933, 3821.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H37 N O2","Frequency":"2","HMP ID":"HMDB12252","LMP ID":"LMFA08040004"},{"Metabolite":"lipoamide","Annotations":"lipoamide [ C8 H15 N O S2, overall=71.87, db=71.87, Lipid ID=LMFA08010006, CAS ID=940-69-2, KEGG ID=C00248, METLIN ID=3372, HMP ID=HMDB00962 ]","CAS Number":"940-69-2","ChEBI ID":"","Compound Name":"lipoamide","Ionization mode":"+","Mass":"222.0872","Retention Time":"4.1794996","Score":"71.87","KEGG ID":"C00248","MS1 Composite Spectrum":"(223.0944, 7307.25)(224.097, 1370.89)(225.0832, 1441.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O S2","Frequency":"2","HMP ID":"HMDB00962","LMP ID":"LMFA08010006"},{"Metabolite":"Lipoic acid, reduced","Annotations":"Lipoic acid, reduced [ C8 H16 O2 S2, overall=64.00, db=64.00, CAS ID=462-20-4, KEGG ID=C02147, METLIN ID=62857, HMP ID=HMDB12210 ]","CAS Number":"462-20-4","ChEBI ID":"","Compound Name":"Lipoic acid, reduced","Ionization mode":"-","Mass":"268.0809","Retention Time":"3.1365","Score":"64","KEGG ID":"C02147","MS1 Composite Spectrum":"(267.0732, 2863.31)(268.0782, 683.44)(269.0672, 817.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O2 S2","Frequency":"2","HMP ID":"HMDB12210","LMP ID":""},{"Metabolite":"Lipoic acid, reduced -1.086","Annotations":"Lipoic acid, reduced [ C8 H16 O2 S2, overall=41.01, db=41.01, CAS ID=462-20-4, KEGG ID=C02147, METLIN ID=62857, HMP ID=HMDB12210 ]","CAS Number":"462-20-4","ChEBI ID":"","Compound Name":"Lipoic acid, reduced -1.086","Ionization mode":"-","Mass":"208.0581","Retention Time":"1.086","Score":"41.01","KEGG ID":"C02147","MS1 Composite Spectrum":"(207.05, 1307.54)(267.0718, 3004.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O2 S2","Frequency":"2","HMP ID":"HMDB12210","LMP ID":""},{"Metabolite":"Lobeline","Annotations":"Lobeline [ C22 H27 N O2, overall=73.94, db=73.94, CAS ID=90-69-7, KEGG ID=C07475, METLIN ID=64455 ]","CAS Number":"90-69-7","ChEBI ID":"","Compound Name":"Lobeline","Ionization mode":"-","Mass":"397.2239","Retention Time":"13.356","Score":"73.94","KEGG ID":"C07475","MS1 Composite Spectrum":"(396.2166, 7212.73)(397.2202, 2206.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-O-Methylthreonine +1.3824999","Annotations":"L-O-Methylthreonine [ C5 H11 N O3, overall=9.44, db=9.44, CAS ID=88642-93-7, METLIN ID=44769 ]","CAS Number":"88642-93-7","ChEBI ID":"","Compound Name":"L-O-Methylthreonine +1.3824999","Ionization mode":"+","Mass":"133.0753","Retention Time":"1.3824999","Score":"9.44","KEGG ID":"","MS1 Composite Spectrum":"(289.1405, 5276.61)(134.0816, 3593.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lonchocarpenin -8.1995","Annotations":"Lonchocarpenin [ C27 H28 O6, overall=75.91, db=75.91, Lipid ID=LMPK12160024, KEGG ID=C10491, METLIN ID=53200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lonchocarpenin -8.1995","Ionization mode":"-","Mass":"508.2106","Retention Time":"8.1995","Score":"75.91","KEGG ID":"C10491","MS1 Composite Spectrum":"(507.2033, 3385.82)(508.2055, 1095.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O6","Frequency":"2","HMP ID":"","LMP ID":"LMPK12160024"},{"Metabolite":"Lonicerin","Annotations":"Lonicerin [ C21 H26 N2 O4, overall=73.59, db=73.59, KEGG ID=C17557, METLIN ID=71778 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lonicerin","Ionization mode":"-","Mass":"416.1932","Retention Time":"12.291","Score":"73.59","KEGG ID":"C17557","MS1 Composite Spectrum":"(415.1859, 9357.68)(416.1884, 2497.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"LPA(0:0/16:0)","Annotations":"LPA(0:0/16:0) [ C19 H39 O7 P, overall=87.42, db=87.42, KEGG ID=C00416, METLIN ID=59309, HMP ID=HMDB07849 ]","CAS Number":"","ChEBI ID":"","Compound Name":"LPA(0:0/16:0)","Ionization mode":"-","Mass":"410.2427","Retention Time":"9.9995","Score":"87.42","KEGG ID":"C00416","MS1 Composite Spectrum":"(865.4837, 7586.37)(866.4872, 3672.14)(867.4893, 1515.54)(409.235, 1685.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 O7 P","Frequency":"2","HMP ID":"HMDB07849","LMP ID":""},{"Metabolite":"L-Phenylalanine n-butyl ester +3.3785","Annotations":"L-Phenylalanine n-butyl ester [ C13 H19 N O2, overall=78.15, db=78.15, CAS ID=2885-10-1, METLIN ID=3539 ]","CAS Number":"10/1/2885","ChEBI ID":"","Compound Name":"L-Phenylalanine n-butyl ester +3.3785","Ionization mode":"+","Mass":"243.1235","Retention Time":"3.3785","Score":"78.15","KEGG ID":"","MS1 Composite Spectrum":"(244.1308, 18309.87)(245.1313, 3075.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Prolinamide","Annotations":"L-Prolinamide [ C5 H10 N2 O, overall=46.16, db=46.16, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ]","CAS Number":"7531-52-4","ChEBI ID":"","Compound Name":"L-Prolinamide","Ionization mode":"+","Mass":"114.0799","Retention Time":"3.429","Score":"46.16","KEGG ID":"C19781","MS1 Composite Spectrum":"(137.069, 6936.18)(251.1492, 2274.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Prolinamide +1.4000001","Annotations":"L-Prolinamide [ C5 H10 N2 O, overall=86.85, db=86.85, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ]","CAS Number":"7531-52-4","ChEBI ID":"","Compound Name":"L-Prolinamide +1.4000001","Ionization mode":"+","Mass":"114.0794","Retention Time":"1.4000001","Score":"86.85","KEGG ID":"C19781","MS1 Composite Spectrum":"(137.0678, 34946.72)(132.1134, 98408.47)(133.1165, 6164.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-glycine +1.3445001","Annotations":"L-prolyl-L-glycine [ C7 H12 N2 O3, overall=47.03, db=47.03, METLIN ID=62025, HMP ID=HMDB11178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-glycine +1.3445001","Ionization mode":"+","Mass":"155.0597","Retention Time":"1.3445001","Score":"47.03","KEGG ID":"","MS1 Composite Spectrum":"(156.0688, 3823.68)(173.0924, 4589.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O3","Frequency":"2","HMP ID":"HMDB11178","LMP ID":""},{"Metabolite":"L-prolyl-L-proline +1.0304999","Annotations":"L-prolyl-L-proline [ C10 H16 N2 O3, overall=82.11, db=82.11, METLIN ID=62027, HMP ID=HMDB11180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-proline +1.0304999","Ionization mode":"+","Mass":"212.1166","Retention Time":"1.0304999","Score":"82.11","KEGG ID":"","MS1 Composite Spectrum":"(213.1239, 15980.26)(214.1283, 1709.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3","Frequency":"2","HMP ID":"HMDB11180","LMP ID":""},{"Metabolite":"L-prolyl-L-proline +3.566","Annotations":"L-prolyl-L-proline [ C10 H16 N2 O3, overall=72.06, db=72.06, METLIN ID=62027, HMP ID=HMDB11180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-proline +3.566","Ionization mode":"+","Mass":"212.1163","Retention Time":"3.566","Score":"72.06","KEGG ID":"","MS1 Composite Spectrum":"(235.1069, 2280.98)(213.1236, 11722.93)(214.1222, 1899.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3","Frequency":"2","HMP ID":"HMDB11180","LMP ID":""},{"Metabolite":"L-Threo-2-pentulose","Annotations":"L-Threo-2-pentulose [ C5 H10 O5, overall=86.62, db=86.62, CAS ID=527-50-4, KEGG ID=C00312, METLIN ID=5719, HMP ID=HMDB00751 ]","CAS Number":"527-50-4","ChEBI ID":"","Compound Name":"L-Threo-2-pentulose","Ionization mode":"-","Mass":"150.0527","Retention Time":"1.0745","Score":"86.62","KEGG ID":"C00312","MS1 Composite Spectrum":"(299.0972, 2386.12)(149.0454, 14190.52)(150.0493, 969.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O5","Frequency":"2","HMP ID":"HMDB00751","LMP ID":""},{"Metabolite":"Lubimin","Annotations":"Lubimin [ C15 H24 O2, overall=79.55, db=79.55, CAS ID=35951-50-9, KEGG ID=C09700, METLIN ID=67893 ]","CAS Number":"35951-50-9","ChEBI ID":"","Compound Name":"Lubimin","Ionization mode":"+","Mass":"236.1781","Retention Time":"6.509","Score":"79.55","KEGG ID":"C09700","MS1 Composite Spectrum":"(237.1854, 6748.34)(238.188, 1450.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lupulone -10.3965","Annotations":"Lupulone [ C26 H38 O4, overall=71.40, db=71.40, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ]","CAS Number":"468-28-0","ChEBI ID":"","Compound Name":"Lupulone -10.3965","Ionization mode":"-","Mass":"414.2731","Retention Time":"10.3965","Score":"71.4","KEGG ID":"C10706","MS1 Composite Spectrum":"(873.5468, 2372.41)(874.5485, 1403.57)(413.2659, 1221.98)(459.2712, 19490.7)(460.2744, 5376.67)(461.2781, 1036.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lupulone -9.2325","Annotations":"Lupulone [ C26 H38 O4, overall=70.74, db=70.74, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ]","CAS Number":"468-28-0","ChEBI ID":"","Compound Name":"Lupulone -9.2325","Ionization mode":"-","Mass":"414.2731","Retention Time":"9.2325","Score":"70.74","KEGG ID":"C10706","MS1 Composite Spectrum":"(873.5471, 3595.85)(874.5497, 1985.45)(875.5527, 823.44)(413.2667, 1527.87)(459.2711, 23472.93)(460.2742, 6727.27)(461.278, 1396.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin +7.9715","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=65.42, db=65.42, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin +7.9715","Ionization mode":"+","Mass":"594.3414","Retention Time":"7.9715","Score":"65.42","KEGG ID":"C05793","MS1 Composite Spectrum":"(595.3487, 4189.59)(596.3522, 2076.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"2","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"L-Urobilinogen +8.056","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=74.22, db=74.22, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen +8.056","Ionization mode":"+","Mass":"618.3396","Retention Time":"8.056","Score":"74.22","KEGG ID":"C05789","MS1 Composite Spectrum":"(619.3469, 13926.66)(620.3497, 5393.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"LY255283 +14.1015","Annotations":"LY255283 [ C19 H28 N4 O3, overall=33.94, db=33.94, CAS ID=117690-79-6, METLIN ID=63069 ]","CAS Number":"117690-79-6","ChEBI ID":"","Compound Name":"LY255283 +14.1015","Ionization mode":"+","Mass":"360.2194","Retention Time":"14.1015","Score":"33.94","KEGG ID":"","MS1 Composite Spectrum":"(383.2077, 2226.39)(378.2521, 1958.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lycopsamine","Annotations":"Lycopsamine [ C15 H25 N O5, overall=83.16, db=83.16, CAS ID=10285-07-1, KEGG ID=C10347, METLIN ID=68264 ]","CAS Number":"10285-07-1","ChEBI ID":"","Compound Name":"Lycopsamine","Ionization mode":"+","Mass":"316.2002","Retention Time":"4.2655","Score":"83.16","KEGG ID":"C10347","MS1 Composite Spectrum":"(317.2075, 19036.07)(318.2097, 3715.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lycorine +4.3245","Annotations":"Lycorine [ C16 H17 N O4, overall=61.19, db=61.19, CAS ID=476-28-8, METLIN ID=43822 ]","CAS Number":"476-28-8","ChEBI ID":"","Compound Name":"Lycorine +4.3245","Ionization mode":"+","Mass":"287.1168","Retention Time":"4.3245","Score":"61.19","KEGG ID":"","MS1 Composite Spectrum":"(288.124, 6014.23)(289.1249, 1821.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Gly","Annotations":"Lys Gly [ C8 H17 N3 O3, overall=86.01, db=86.01, METLIN ID=23747 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Gly","Ionization mode":"+","Mass":"203.1227","Retention Time":"1.6489999","Score":"86.01","KEGG ID":"","MS1 Composite Spectrum":"(226.1124, 5718.8)(204.1348, 14169.82)(205.1378, 1426.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Gly +1.6235001","Annotations":"Lys Gly [ C8 H17 N3 O3, overall=39.98, db=39.98, METLIN ID=23747 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Gly +1.6235001","Ionization mode":"+","Mass":"225.1057","Retention Time":"1.6235001","Score":"39.98","KEGG ID":"","MS1 Composite Spectrum":"(226.1149, 5048.77)(243.1355, 4082.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Lys +13.068001","Annotations":"Lys Lys Lys [ C18 H38 N6 O4, overall=47.93, db=47.93, METLIN ID=18451 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Lys +13.068001","Ionization mode":"+","Mass":"402.2989","Retention Time":"13.068001","Score":"47.93","KEGG ID":"","MS1 Composite Spectrum":"(425.2884, 3085.55)(420.3325, 7703.0)(421.3356, 2575.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Trp","Annotations":"Lys Lys Trp [ C23 H36 N6 O4, overall=72.31, db=72.31, METLIN ID=23569 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Trp","Ionization mode":"-","Mass":"460.2783","Retention Time":"8.9925","Score":"72.31","KEGG ID":"","MS1 Composite Spectrum":"(459.271, 5939.88)(460.2742, 1962.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Trp -10.396","Annotations":"Lys Lys Trp [ C23 H36 N6 O4, overall=94.11, db=94.11, METLIN ID=23569 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Trp -10.396","Ionization mode":"-","Mass":"460.2783","Retention Time":"10.396","Score":"94.11","KEGG ID":"","MS1 Composite Spectrum":"(459.2711, 13046.31)(460.274, 3942.55)(461.2783, 774.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Phe Tyr","Annotations":"Lys Phe Tyr [ C24 H32 N4 O5, overall=79.79, db=79.79, CAS ID=, METLIN ID=23236 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Phe Tyr","Ionization mode":"+","Mass":"473.2629","Retention Time":"6.4884996","Score":"79.79","KEGG ID":"","MS1 Composite Spectrum":"(474.2702, 6118.08)(475.2729, 1637.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Tyr Gly","Annotations":"Lys Tyr Gly [ C17 H26 N4 O5, overall=74.98, db=74.98, METLIN ID=22856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Tyr Gly","Ionization mode":"+","Mass":"383.2159","Retention Time":"3.093","Score":"74.98","KEGG ID":"","MS1 Composite Spectrum":"(384.2232, 10150.09)(385.2249, 2561.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Macrophylline","Annotations":"Macrophylline [ C13 H21 N O3, overall=74.02, db=74.02, CAS ID=27841-97-0, KEGG ID=C10348, METLIN ID=68265 ]","CAS Number":"27841-97-0","ChEBI ID":"","Compound Name":"Macrophylline","Ionization mode":"+","Mass":"239.1527","Retention Time":"4.0994997","Score":"74.02","KEGG ID":"C10348","MS1 Composite Spectrum":"(240.16, 20702.79)(241.1611, 4209.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Maculosin","Annotations":"Maculosin [ C14 H16 N2 O3, overall=46.51, db=46.51, CAS ID=4549-02-4, KEGG ID=C10605, METLIN ID=68423 ]","CAS Number":"2/4/4549","ChEBI ID":"","Compound Name":"Maculosin","Ionization mode":"+","Mass":"260.1175","Retention Time":"6.366","Score":"46.51","KEGG ID":"C10605","MS1 Composite Spectrum":"(283.1087, 2472.24)(261.1239, 6275.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Magnoshinin -7.184","Annotations":"Magnoshinin [ C24 H30 O6, overall=73.33, db=73.33, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ]","CAS Number":"86702-02-5","ChEBI ID":"","Compound Name":"Magnoshinin -7.184","Ionization mode":"-","Mass":"414.206","Retention Time":"7.184","Score":"73.33","KEGG ID":"C10658","MS1 Composite Spectrum":"(413.1988, 3483.45)(414.2023, 790.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Makisterone A","Annotations":"Makisterone A [ C28 H46 O7, overall=59.52, db=59.52, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ]","CAS Number":"20137-14-8","ChEBI ID":"","Compound Name":"Makisterone A","Ionization mode":"+","Mass":"494.3229","Retention Time":"8.352","Score":"59.52","KEGG ID":"C16874","MS1 Composite Spectrum":"(517.3115, 3587.1)(495.3313, 4255.82)(496.3308, 1671.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Malonaldehyde","Annotations":"Malonaldehyde [ C3 H4 O2, overall=47.53, db=47.53, CAS ID=542-78-9, KEGG ID=C19440, METLIN ID=73135 ]","CAS Number":"542-78-9","ChEBI ID":"","Compound Name":"Malonaldehyde","Ionization mode":"+","Mass":"72.0211","Retention Time":"1.396","Score":"47.53","KEGG ID":"C19440","MS1 Composite Spectrum":"(55.0175, 3184.15)(73.0283, 5684.01)(162.077, 2211.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Malyngamide H +14.0965","Annotations":"Malyngamide H [ C26 H41 N O4, overall=75.60, db=75.60, METLIN ID=65446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malyngamide H +14.0965","Ionization mode":"+","Mass":"448.3303","Retention Time":"14.0965","Score":"75.6","KEGG ID":"","MS1 Composite Spectrum":"(449.3376, 15739.73)(450.3412, 5520.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mazindol","Annotations":"Mazindol [ C16 H13 Cl N2 O, overall=41.95, db=41.95, METLIN ID=43233 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mazindol","Ionization mode":"-","Mass":"344.0924","Retention Time":"4.864","Score":"41.95","KEGG ID":"","MS1 Composite Spectrum":"(343.0859, 2029.25)(344.0893, 713.94)(345.0942, 965.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 Cl N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mebendazole metabolite (1H-Benzimidazole-5-methanol, 2-amino-a-phenyl-)","Annotations":"Mebendazole metabolite (1H-Benzimidazole-5-methanol, 2-amino-a-phenyl-) [ C14 H13 N3 O, overall=64.36, db=64.36, CAS ID=75501-05-2, METLIN ID=1076 ]","CAS Number":"75501-05-2","ChEBI ID":"","Compound Name":"Mebendazole metabolite (1H-Benzimidazole-5-methanol, 2-amino-a-phenyl-)","Ionization mode":"+","Mass":"239.1085","Retention Time":"6.5594997","Score":"64.36","KEGG ID":"","MS1 Composite Spectrum":"(240.1157, 41051.8)(241.1193, 6477.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mefloquine -1.3889999","Annotations":"Mefloquine [ C17 H16 F6 N2 O, overall=47.59, db=47.59, CAS ID=53230-10-7, KEGG ID=C07633, METLIN ID=1104 ]","CAS Number":"53230-10-7","ChEBI ID":"","Compound Name":"Mefloquine -1.3889999","Ionization mode":"-","Mass":"378.1172","Retention Time":"1.3889999","Score":"47.59","KEGG ID":"C07633","MS1 Composite Spectrum":"(377.1093, 1886.27)(437.1302, 1493.23)(423.1135, 668.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F6 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQ","Annotations":"MeIQ [ C12 H12 N4, overall=86.24, db=86.24, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ]","CAS Number":"77094-11-2","ChEBI ID":"","Compound Name":"MeIQ","Ionization mode":"+","Mass":"229.1327","Retention Time":"3.3755","Score":"86.24","KEGG ID":"C19254","MS1 Composite Spectrum":"(230.1399, 17104.63)(231.1431, 2837.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQ +3.723","Annotations":"MeIQ [ C12 H12 N4, overall=85.45, db=85.45, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ]","CAS Number":"77094-11-2","ChEBI ID":"","Compound Name":"MeIQ +3.723","Ionization mode":"+","Mass":"229.1322","Retention Time":"3.723","Score":"85.45","KEGG ID":"C19254","MS1 Composite Spectrum":"(230.1395, 32863.51)(231.1419, 4341.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Melibiitol","Annotations":"Melibiitol [ C12 H24 O11, overall=46.90, db=46.90, CAS ID=497-83-6, KEGG ID=C05399, METLIN ID=3483 ]","CAS Number":"497-83-6","ChEBI ID":"","Compound Name":"Melibiitol","Ionization mode":"+","Mass":"344.1315","Retention Time":"1.0465","Score":"46.9","KEGG ID":"C05399","MS1 Composite Spectrum":"(367.1206, 6872.07)(362.1611, 2051.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Melochinone +5.0765","Annotations":"Melochinone [ C22 H21 N O2, overall=63.63, db=63.63, CAS ID=57609-68-4, KEGG ID=C10727, METLIN ID=68530 ]","CAS Number":"57609-68-4","ChEBI ID":"","Compound Name":"Melochinone +5.0765","Ionization mode":"+","Mass":"353.1379","Retention Time":"5.0765","Score":"63.63","KEGG ID":"C10727","MS1 Composite Spectrum":"(354.1452, 6865.77)(355.1534, 2310.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H21 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Meperidine (pethidine)","Annotations":"Meperidine (pethidine) [ C15 H21 N O2, overall=82.42, db=82.42, CAS ID=57-42-1, KEGG ID=C07128, METLIN ID=1127 ]","CAS Number":"57-42-1","ChEBI ID":"","Compound Name":"Meperidine (pethidine)","Ionization mode":"+","Mass":"269.1382","Retention Time":"3.792","Score":"82.42","KEGG ID":"C07128","MS1 Composite Spectrum":"(270.1455, 12454.85)(271.1499, 2199.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mephenesin +1.628","Annotations":"Mephenesin [ C10 H14 O3, overall=46.71, db=46.71, CAS ID=59-47-2, METLIN ID=43479 ]","CAS Number":"59-47-2","ChEBI ID":"","Compound Name":"Mephenesin +1.628","Ionization mode":"+","Mass":"182.0939","Retention Time":"1.628","Score":"46.71","KEGG ID":"","MS1 Composite Spectrum":"(387.1821, 1501.88)(200.1277, 3958.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mesaconitine","Annotations":"Mesaconitine [ C33 H45 N O11, overall=41.07, db=41.07, CAS ID=2752-64-9, KEGG ID=C08698, METLIN ID=67132 ]","CAS Number":"2752-64-9","ChEBI ID":"","Compound Name":"Mesaconitine","Ionization mode":"-","Mass":"677.3087","Retention Time":"9.0865","Score":"41.07","KEGG ID":"C08698","MS1 Composite Spectrum":"(676.3014, 2631.37)(677.3072, 1137.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H45 N O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen +6.8195","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=91.58, db=91.58, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +6.8195","Ionization mode":"+","Mass":"592.3257","Retention Time":"6.8195","Score":"91.58","KEGG ID":"C05790","MS1 Composite Spectrum":"(593.3329, 15070.9)(594.3369, 6229.31)(595.3422, 2006.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"2","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen +7.421","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=67.82, db=67.82, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +7.421","Ionization mode":"+","Mass":"592.3259","Retention Time":"7.421","Score":"67.82","KEGG ID":"C05790","MS1 Composite Spectrum":"(593.3332, 5757.59)(594.3365, 2684.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"2","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesoporphyrin IX -11.896","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=47.37, db=47.37, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ]","CAS Number":"493-90-3","ChEBI ID":"","Compound Name":"Mesoporphyrin IX -11.896","Ionization mode":"-","Mass":"612.29","Retention Time":"11.896","Score":"47.37","KEGG ID":"","MS1 Composite Spectrum":"(611.2827, 3407.53)(612.2864, 1169.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"2","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Met Asn His","Annotations":"Met Asn His [ C15 H24 N6 O5 S, overall=62.27, db=62.27, METLIN ID=23081 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Asn His","Ionization mode":"-","Mass":"400.1565","Retention Time":"1.6045","Score":"62.27","KEGG ID":"","MS1 Composite Spectrum":"(399.1492, 2238.91)(445.1547, 49243.2)(446.1568, 10874.11)(447.1636, 3342.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N6 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Met Asn His -4.439","Annotations":"Met Asn His [ C15 H24 N6 O5 S, overall=72.51, db=72.51, METLIN ID=23081 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Asn His -4.439","Ionization mode":"-","Mass":"446.1593","Retention Time":"4.439","Score":"72.51","KEGG ID":"","MS1 Composite Spectrum":"(445.1518, 4093.03)(446.1572, 782.67)(447.1532, 717.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N6 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Met His Met -1.5935","Annotations":"Met His Met [ C16 H27 N5 O4 S2, overall=69.01, db=69.01, METLIN ID=21688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met His Met -1.5935","Ionization mode":"-","Mass":"463.152","Retention Time":"1.5935","Score":"69.01","KEGG ID":"","MS1 Composite Spectrum":"(462.1447, 20023.29)(463.1484, 3783.17)(464.1562, 1888.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N5 O4 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +4.586","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=70.59, db=70.59, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +4.586","Ionization mode":"+","Mass":"236.1529","Retention Time":"4.586","Score":"70.59","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1601, 8843.46)(238.162, 2124.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Meteloidine +3.5654998","Annotations":"Meteloidine [ C13 H21 N O4, overall=60.32, db=60.32, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ]","CAS Number":"526-13-6","ChEBI ID":"","Compound Name":"Meteloidine +3.5654998","Ionization mode":"+","Mass":"277.1317","Retention Time":"3.5654998","Score":"60.32","KEGG ID":"C10861","MS1 Composite Spectrum":"(278.1383, 5449.71)(279.1414, 1446.32)(280.1369, 1583.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methacholine +4.609","Annotations":"Methacholine [ C8 H18 N O2, overall=46.74, db=46.74, CAS ID=62-51-1, KEGG ID=C07471, METLIN ID=43545 ]","CAS Number":"62-51-1","ChEBI ID":"","Compound Name":"Methacholine +4.609","Ionization mode":"+","Mass":"159.1268","Retention Time":"4.609","Score":"46.74","KEGG ID":"C07471","MS1 Composite Spectrum":"(182.118, 1543.39)(160.1336, 2782.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methdilazine","Annotations":"Methdilazine [ C18 H20 N2 S, overall=52.35, db=52.35, CAS ID=, KEGG ID=C07175, METLIN ID=43285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methdilazine","Ionization mode":"+","Mass":"296.1377","Retention Time":"3.9950001","Score":"52.35","KEGG ID":"C07175","MS1 Composite Spectrum":"(319.1313, 1559.91)(297.145, 11072.66)(298.1468, 1838.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methocarbamol","Annotations":"Methocarbamol [ C11 H15 N O5, overall=51.32, db=51.32, METLIN ID=43251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methocarbamol","Ionization mode":"+","Mass":"258.1235","Retention Time":"0.97","Score":"51.32","KEGG ID":"","MS1 Composite Spectrum":"(259.1308, 5145.88)(260.1236, 1563.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methocarbamol +3.1935","Annotations":"Methocarbamol [ C11 H15 N O5, overall=53.99, db=53.99, METLIN ID=43251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methocarbamol +3.1935","Ionization mode":"+","Mass":"258.1244","Retention Time":"3.1935","Score":"53.99","KEGG ID":"","MS1 Composite Spectrum":"(241.1241, 2654.24)(259.1308, 7270.31)(260.1254, 2014.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methotrimeprazine","Annotations":"Methotrimeprazine [ C19 H24 N2 O S, overall=51.33, db=51.33, CAS ID=60-99-1, KEGG ID=C07192, METLIN ID=1189 ]","CAS Number":"60-99-1","ChEBI ID":"","Compound Name":"Methotrimeprazine","Ionization mode":"+","Mass":"328.1638","Retention Time":"3.2705002","Score":"51.33","KEGG ID":"C07192","MS1 Composite Spectrum":"(329.1711, 7654.99)(330.1673, 2546.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl 4-chloro-3-sulfamoylbenzoic acid","Annotations":"Methyl 4-chloro-3-sulfamoylbenzoic acid [ C8 H8 Cl N O4 S, overall=74.92, db=74.92, CAS ID=1208-40-8, METLIN ID=814 ]","CAS Number":"1208-40-8","ChEBI ID":"","Compound Name":"Methyl 4-chloro-3-sulfamoylbenzoic acid","Ionization mode":"-","Mass":"309.006","Retention Time":"3.6634998","Score":"74.92","KEGG ID":"","MS1 Composite Spectrum":"(307.9987, 4728.29)(309.0005, 811.26)(309.9972, 1372.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 Cl N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl acetate","Annotations":"Methyl acetate [ C3 H6 O2, overall=47.59, db=47.59, CAS ID=79-20-9, KEGG ID=C17530, METLIN ID=71762 ]","CAS Number":"79-20-9","ChEBI ID":"","Compound Name":"Methyl acetate","Ionization mode":"+","Mass":"74.0366","Retention Time":"3.0279999","Score":"47.59","KEGG ID":"C17530","MS1 Composite Spectrum":"(57.0331, 9877.41)(97.0284, 1730.08)(171.0653, 1450.29)(75.044, 27832.98)(166.1096, 1350.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl acetyl ricinoleate +11.834","Annotations":"Methyl acetyl ricinoleate [ C21 H38 O4, overall=64.86, db=64.86, CAS ID=140-03-4, KEGG ID=C12280, METLIN ID=69409 ]","CAS Number":"140-03-4","ChEBI ID":"","Compound Name":"Methyl acetyl ricinoleate +11.834","Ionization mode":"+","Mass":"354.2775","Retention Time":"11.834","Score":"64.86","KEGG ID":"C12280","MS1 Composite Spectrum":"(355.2848, 10504.33)(356.2874, 3908.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H38 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl Orsellinate","Annotations":"Methyl Orsellinate [ C9 H10 O4, overall=87.41, db=87.41, CAS ID=3187-58-4, METLIN ID=44470 ]","CAS Number":"3187-58-4","ChEBI ID":"","Compound Name":"Methyl Orsellinate","Ionization mode":"-","Mass":"182.0579","Retention Time":"4.5959997","Score":"87.41","KEGG ID":"","MS1 Composite Spectrum":"(181.0506, 16454.7)(182.0539, 1605.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl oxalate","Annotations":"Methyl oxalate [ C4 H6 O4, overall=86.90, db=86.90, CAS ID=553-90-2, KEGG ID=C10900, METLIN ID=68670 ]","CAS Number":"553-90-2","ChEBI ID":"","Compound Name":"Methyl oxalate","Ionization mode":"+","Mass":"118.0268","Retention Time":"1.87","Score":"86.9","KEGG ID":"C10900","MS1 Composite Spectrum":"(101.0233, 41589.57)(102.0266, 2039.75)(141.0161, 48848.96)(142.0188, 2471.63)(119.0341, 10266.84)(136.0607, 12829.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate","Annotations":"methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate [ C19 H32 O4, overall=44.63, db=44.63, Lipid ID=LMFA01040038, METLIN ID=74463 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate","Ionization mode":"+","Mass":"324.2293","Retention Time":"9.178499","Score":"44.63","KEGG ID":"","MS1 Composite Spectrum":"(307.2258, 2084.0)(347.2192, 1706.33)(325.2353, 1387.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01040038"},{"Metabolite":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +5.284","Annotations":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=54.87, db=54.87, KEGG ID=C04698, METLIN ID=66242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +5.284","Ionization mode":"+","Mass":"357.1614","Retention Time":"5.284","Score":"54.87","KEGG ID":"C04698","MS1 Composite Spectrum":"(358.1687, 17237.6)(359.1738, 4690.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methylcarbamyl PAF C-8","Annotations":"Methylcarbamyl PAF C-8 [ C18 H40 N2 O7 P, overall=52.99, db=52.99, METLIN ID=62994 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methylcarbamyl PAF C-8","Ionization mode":"-","Mass":"428.2679","Retention Time":"9.231","Score":"52.99","KEGG ID":"","MS1 Composite Spectrum":"(427.2604, 12737.78)(428.2635, 3462.47)(429.2586, 4214.44)(473.2701, 712.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H40 N2 O7 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate +1.4000001","Annotations":"Methyldopate [ C12 H17 N O4, overall=43.01, db=43.01, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +1.4000001","Ionization mode":"+","Mass":"239.1163","Retention Time":"1.4000001","Score":"43.01","KEGG ID":"","MS1 Composite Spectrum":"(240.1241, 11372.99)(257.1487, 3636.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate +3.0935001","Annotations":"Methyldopate [ C12 H17 N O4, overall=51.40, db=51.40, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +3.0935001","Ionization mode":"+","Mass":"256.1425","Retention Time":"3.0935001","Score":"51.4","KEGG ID":"","MS1 Composite Spectrum":"(257.1497, 9646.0)(258.1472, 2621.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methylone","Annotations":"Methylone [ C11 H13 N O3, overall=44.06, db=44.06, CAS ID=186028-79-5, KEGG ID=C20126, METLIN ID=73543 ]","CAS Number":"186028-79-5","ChEBI ID":"","Compound Name":"Methylone","Ionization mode":"+","Mass":"207.0904","Retention Time":"5.5249996","Score":"44.06","KEGG ID":"C20126","MS1 Composite Spectrum":"(230.0796, 5760.77)(208.0977, 14481.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methylphenidate +1.6365","Annotations":"Methylphenidate [ C14 H19 N O2, overall=47.58, db=47.58, CAS ID=113-45-1, KEGG ID=C07196, METLIN ID=1227 ]","CAS Number":"113-45-1","ChEBI ID":"","Compound Name":"Methylphenidate +1.6365","Ionization mode":"+","Mass":"238.0954","Retention Time":"1.6365","Score":"47.58","KEGG ID":"C07196","MS1 Composite Spectrum":"(256.1307, 6900.48)(494.2225, 3894.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metoprolol acid +3.1399999","Annotations":"Metoprolol acid [ C14 H21 N O4, overall=68.89, db=68.89, CAS ID=56392-14-4, METLIN ID=1254 ]","CAS Number":"56392-14-4","ChEBI ID":"","Compound Name":"Metoprolol acid +3.1399999","Ionization mode":"+","Mass":"289.1279","Retention Time":"3.1399999","Score":"68.89","KEGG ID":"","MS1 Composite Spectrum":"(272.1232, 2863.14)(290.1359, 5049.99)(291.14, 1868.74)(292.1405, 2706.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metoprolol acid +4.5475","Annotations":"Metoprolol acid [ C14 H21 N O4, overall=54.83, db=54.83, CAS ID=56392-14-4, METLIN ID=1254 ]","CAS Number":"56392-14-4","ChEBI ID":"","Compound Name":"Metoprolol acid +4.5475","Ionization mode":"+","Mass":"284.1741","Retention Time":"4.5475","Score":"54.83","KEGG ID":"","MS1 Composite Spectrum":"(285.1813, 5339.1)(286.181, 1697.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Met-Ser-OH","Annotations":"Met-Ser-OH [ C13 H16 N2 O7 S, overall=59.91, db=59.91, METLIN ID=65153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met-Ser-OH","Ionization mode":"-","Mass":"344.0669","Retention Time":"3.6599998","Score":"59.91","KEGG ID":"","MS1 Composite Spectrum":"(343.0596, 4566.48)(344.0619, 1246.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metyrapol","Annotations":"Metyrapol [ C14 H16 N2 O, overall=80.01, db=80.01, CAS ID=17159-42-1, METLIN ID=1258 ]","CAS Number":"17159-42-1","ChEBI ID":"","Compound Name":"Metyrapol","Ionization mode":"+","Mass":"250.1072","Retention Time":"1.2765","Score":"80.01","KEGG ID":"","MS1 Composite Spectrum":"(251.1145, 19473.99)(252.1177, 3812.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mexacarbate +3.879","Annotations":"Mexacarbate [ C12 H18 N2 O2, overall=39.00, db=39.00, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ]","CAS Number":"315-18-4","ChEBI ID":"","Compound Name":"Mexacarbate +3.879","Ionization mode":"+","Mass":"222.1374","Retention Time":"3.879","Score":"39","KEGG ID":"C18952","MS1 Composite Spectrum":"(223.1447, 18890.55)(224.1383, 6328.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MG(16:1(9Z)/0:0/0:0) +12.8645","Annotations":"MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=71.20, db=71.20, METLIN ID=62347, HMP ID=HMDB11565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:1(9Z)/0:0/0:0) +12.8645","Ionization mode":"+","Mass":"328.261","Retention Time":"12.8645","Score":"71.2","KEGG ID":"","MS1 Composite Spectrum":"(351.2501, 4698.54)(352.2532, 1424.76)(346.2949, 3190.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O4","Frequency":"2","HMP ID":"HMDB11565","LMP ID":""},{"Metabolite":"Miconazole","Annotations":"Miconazole [ C18 H14 Cl4 N2 O, overall=69.99, db=69.99, CAS ID=22916-47-8, KEGG ID=C07223, METLIN ID=1283 ]","CAS Number":"22916-47-8","ChEBI ID":"","Compound Name":"Miconazole","Ionization mode":"+","Mass":"435.9671","Retention Time":"5.0445004","Score":"69.99","KEGG ID":"C07223","MS1 Composite Spectrum":"(436.9744, 9630.33)(437.9774, 1597.32)(438.9728, 3715.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 Cl4 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin","Annotations":"Microlenin [ C29 H34 O7, overall=37.53, db=37.53, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin","Ionization mode":"+","Mass":"494.2319","Retention Time":"7.8795","Score":"37.53","KEGG ID":"C09510","MS1 Composite Spectrum":"(517.222, 4119.48)(495.2395, 2879.53)(989.4665, 1584.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin +8.3085","Annotations":"Microlenin [ C29 H34 O7, overall=71.46, db=71.46, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin +8.3085","Ionization mode":"+","Mass":"516.2135","Retention Time":"8.3085","Score":"71.46","KEGG ID":"C09510","MS1 Composite Spectrum":"(517.2207, 4480.77)(518.2232, 1687.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin +8.357","Annotations":"Microlenin [ C29 H34 O7, overall=54.82, db=54.82, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin +8.357","Ionization mode":"+","Mass":"494.2317","Retention Time":"8.357","Score":"54.82","KEGG ID":"C09510","MS1 Composite Spectrum":"(517.2204, 4225.7)(518.2222, 1498.38)(989.4706, 4258.85)(990.4713, 2390.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin -7.2565002","Annotations":"Microlenin [ C29 H34 O7, overall=89.52, db=89.52, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -7.2565002","Ionization mode":"-","Mass":"494.2301","Retention Time":"7.2565002","Score":"89.52","KEGG ID":"C09510","MS1 Composite Spectrum":"(493.2228, 9685.03)(494.226, 2563.27)(495.2257, 849.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin -7.634","Annotations":"Microlenin [ C29 H34 O7, overall=84.73, db=84.73, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -7.634","Ionization mode":"-","Mass":"494.2298","Retention Time":"7.634","Score":"84.73","KEGG ID":"C09510","MS1 Composite Spectrum":"(493.2226, 11627.75)(494.2259, 2980.71)(495.2259, 1231.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- +1.359","Annotations":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- [ C17 H28 N2 O8, overall=78.83, db=78.83, CAS ID=, METLIN ID=1766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- +1.359","Ionization mode":"+","Mass":"388.1849","Retention Time":"1.359","Score":"78.83","KEGG ID":"","MS1 Composite Spectrum":"(389.1922, 15758.15)(390.1957, 3809.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo -9.5315","Annotations":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo [ C28 H44 F2 O3, overall=68.65, db=68.65, Lipid ID=LMST03020316, METLIN ID=42251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo -9.5315","Ionization mode":"-","Mass":"466.3278","Retention Time":"9.5315","Score":"68.65","KEGG ID":"","MS1 Composite Spectrum":"(465.3198, 3418.11)(466.3247, 1237.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 F2 O3","Frequency":"2","HMP ID":"","LMP ID":"LMST03020316"},{"Metabolite":"MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp","Annotations":"MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp [ C29 H40 O2, overall=35.57, db=35.57, Lipid ID=LMST03020390, METLIN ID=42321 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp","Ionization mode":"+","Mass":"420.2994","Retention Time":"9.761499","Score":"35.57","KEGG ID":"","MS1 Composite Spectrum":"(443.2897, 3480.51)(421.304, 2383.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O2","Frequency":"2","HMP ID":"","LMP ID":"LMST03020390"},{"Metabolite":"MID42337:1?,25-dihydroxy-22,23-didehydro-24a,24b-dihomovitamin D3 /1?,25-dihydroxy-22,23-didehydro-2","Annotations":"MID42337:1?,25-dihydroxy-22,23-didehydro-24a,24b-dihomovitamin D3 /1?,25-dihydroxy-22,23-didehydro-2 [ C29 H46 O3, overall=64.96, db=64.96, Lipid ID=LMST03020407, METLIN ID=42337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42337:1?,25-dihydroxy-22,23-didehydro-24a,24b-dihomovitamin D3 /1?,25-dihydroxy-22,23-didehydro-2","Ionization mode":"+","Mass":"464.3248","Retention Time":"8.4145","Score":"64.96","KEGG ID":"","MS1 Composite Spectrum":"(465.332, 14010.64)(466.3341, 4802.07)(467.3234, 1405.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 O3","Frequency":"2","HMP ID":"","LMP ID":"LMST03020407"},{"Metabolite":"MID84156:26-O-beta-D-glucopyranosyl-22-methoxy-3beta,26-dihydroxy-25(R)-furost-5-ene-3-O-alpha-L-rha","Annotations":"MID84156:26-O-beta-D-glucopyranosyl-22-methoxy-3beta,26-dihydroxy-25(R)-furost-5-ene-3-O-alpha-L-rha [ C59 H100 O26, overall=77.25, db=77.25, Lipid ID=LMST01070004, METLIN ID=84156 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID84156:26-O-beta-D-glucopyranosyl-22-methoxy-3beta,26-dihydroxy-25(R)-furost-5-ene-3-O-alpha-L-rha","Ionization mode":"+","Mass":"1246.6353","Retention Time":"9.262","Score":"77.25","KEGG ID":"","MS1 Composite Spectrum":"(1247.6425, 50312.41)(1248.6448, 34199.95)(1249.6455, 21604.49)(1250.6461, 10793.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C59 H100 O26","Frequency":"2","HMP ID":"","LMP ID":"LMST01070004"},{"Metabolite":"MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn","Annotations":"MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn [ C46 H76 O17, overall=74.92, db=74.92, Lipid ID=LMST01070008, METLIN ID=84159 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn","Ionization mode":"-","Mass":"900.5065","Retention Time":"7.769","Score":"74.92","KEGG ID":"","MS1 Composite Spectrum":"(899.4992, 6140.43)(900.4996, 3536.09)(901.5024, 1605.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H76 O17","Frequency":"2","HMP ID":"","LMP ID":"LMST01070008"},{"Metabolite":"Miserotoxin","Annotations":"Miserotoxin [ C9 H17 N O8, overall=81.22, db=81.22, CAS ID=24502-76-9, KEGG ID=C08507, METLIN ID=67029 ]","CAS Number":"24502-76-9","ChEBI ID":"","Compound Name":"Miserotoxin","Ionization mode":"+","Mass":"285.1054","Retention Time":"0.985","Score":"81.22","KEGG ID":"C08507","MS1 Composite Spectrum":"(268.1018, 12342.88)(269.1065, 1283.57)(286.1126, 7069.58)(287.1216, 2161.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"ML-236C +4.196","Annotations":"ML-236C [ C18 H26 O3, overall=60.91, db=60.91, CAS ID=58889-18-2, KEGG ID=C14043, METLIN ID=69766 ]","CAS Number":"58889-18-2","ChEBI ID":"","Compound Name":"ML-236C +4.196","Ionization mode":"+","Mass":"312.168","Retention Time":"4.196","Score":"60.91","KEGG ID":"C14043","MS1 Composite Spectrum":"(295.1623, 1871.53)(313.1785, 4138.86)(314.1736, 1202.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline","Annotations":"Monocrotaline [ C16 H23 N O6, overall=67.29, db=67.29, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline","Ionization mode":"+","Mass":"325.1545","Retention Time":"4.4484997","Score":"67.29","KEGG ID":"C10350","MS1 Composite Spectrum":"(326.1618, 19258.14)(327.1653, 4515.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Monotropein","Annotations":"Monotropein [ C16 H22 O11, overall=59.91, db=59.91, KEGG ID=C09788, METLIN ID=41157 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Monotropein","Ionization mode":"-","Mass":"390.1152","Retention Time":"1.3875","Score":"59.91","KEGG ID":"C09788","MS1 Composite Spectrum":"(389.1069, 2721.67)(449.1301, 3321.94)(450.1355, 1152.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mucronine B","Annotations":"Mucronine B [ C28 H36 N4 O4, overall=99.06, db=99.06, CAS ID=38840-26-5, KEGG ID=C10010, METLIN ID=68089 ]","CAS Number":"38840-26-5","ChEBI ID":"","Compound Name":"Mucronine B","Ionization mode":"+","Mass":"492.2736","Retention Time":"5.3525","Score":"99.06","KEGG ID":"C10010","MS1 Composite Spectrum":"(493.2808, 46412.63)(494.2837, 15834.77)(495.2869, 3205.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Multifidol -5.9785004","Annotations":"Multifidol [ C11 H14 O4, overall=86.38, db=86.38, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ]","CAS Number":"125074-06-8","ChEBI ID":"","Compound Name":"Multifidol -5.9785004","Ionization mode":"-","Mass":"210.0889","Retention Time":"5.9785004","Score":"86.38","KEGG ID":"C10709","MS1 Composite Spectrum":"(209.0816, 34010.57)(210.0854, 4316.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mycinamicin VII -8.725","Annotations":"Mycinamicin VII [ C29 H47 N O7, overall=73.90, db=73.90, KEGG ID=C15683, METLIN ID=71018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mycinamicin VII -8.725","Ionization mode":"-","Mass":"521.3336","Retention Time":"8.725","Score":"73.9","KEGG ID":"C15683","MS1 Composite Spectrum":"(520.3263, 6808.61)(521.3306, 2136.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H47 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mycinamicin VII -8.9435005","Annotations":"Mycinamicin VII [ C29 H47 N O7, overall=67.13, db=67.13, KEGG ID=C15683, METLIN ID=71018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mycinamicin VII -8.9435005","Ionization mode":"-","Mass":"521.3332","Retention Time":"8.9435005","Score":"67.13","KEGG ID":"C15683","MS1 Composite Spectrum":"(520.326, 4038.1)(521.3328, 1036.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H47 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mycophenolate mofetil","Annotations":"Mycophenolate mofetil [ C23 H31 N O7, overall=99.31, db=99.31, CAS ID=128794-94-5, KEGG ID=C07908, METLIN ID=66764 ]","CAS Number":"128794-94-5","ChEBI ID":"","Compound Name":"Mycophenolate mofetil","Ionization mode":"+","Mass":"433.2102","Retention Time":"5.1105003","Score":"99.31","KEGG ID":"C07908","MS1 Composite Spectrum":"(434.2174, 72220.02)(435.2203, 19582.43)(436.224, 3525.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mycosporine","Annotations":"Mycosporine [ C11 H19 N O6, overall=77.20, db=77.20, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ]","CAS Number":"59719-29-8","ChEBI ID":"","Compound Name":"Mycosporine","Ionization mode":"+","Mass":"261.1219","Retention Time":"3.996","Score":"77.2","KEGG ID":"C10607","MS1 Composite Spectrum":"(284.1113, 7366.53)(262.1291, 29410.18)(263.1345, 4304.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mycosporine +1.3429999","Annotations":"Mycosporine [ C11 H19 N O6, overall=47.03, db=47.03, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ]","CAS Number":"59719-29-8","ChEBI ID":"","Compound Name":"Mycosporine +1.3429999","Ionization mode":"+","Mass":"261.1215","Retention Time":"1.3429999","Score":"47.03","KEGG ID":"C10607","MS1 Composite Spectrum":"(244.1167, 1630.91)(262.1289, 5418.74)(279.1551, 3014.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mycosporine +6.7955","Annotations":"Mycosporine [ C11 H19 N O6, overall=54.13, db=54.13, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ]","CAS Number":"59719-29-8","ChEBI ID":"","Compound Name":"Mycosporine +6.7955","Ionization mode":"+","Mass":"278.1468","Retention Time":"6.7955","Score":"54.13","KEGG ID":"C10607","MS1 Composite Spectrum":"(279.1541, 6965.1)(280.1578, 1805.56)(281.1526, 1213.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"myo-Inositol pentakisphosphate","Annotations":"myo-Inositol pentakisphosphate [ C6 H17 O21 P5, overall=47.22, db=47.22, KEGG ID=C15991, METLIN ID=71121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"myo-Inositol pentakisphosphate","Ionization mode":"+","Mass":"289.9495","Retention Time":"0.879","Score":"47.22","KEGG ID":"C15991","MS1 Composite Spectrum":"(312.9403, 8662.67)(580.9028, 9843.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H17 O21 P5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Myristic Acid ethyl ester -13.5785","Annotations":"Myristic Acid ethyl ester [ C16 H32 O2, overall=65.57, db=65.57, CAS ID=124-06-1, METLIN ID=45004 ]","CAS Number":"124-06-1","ChEBI ID":"","Compound Name":"Myristic Acid ethyl ester -13.5785","Ionization mode":"-","Mass":"256.2397","Retention Time":"13.5785","Score":"65.57","KEGG ID":"","MS1 Composite Spectrum":"(255.2328, 3519.02)(256.2352, 1052.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-(3S-hydroxy-butanoyl)-homoserine lactone","Annotations":"N-(3S-hydroxy-butanoyl)-homoserine lactone [ C8 H13 N O4, overall=43.07, db=43.07, KEGG ID=C11842, METLIN ID=36735 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(3S-hydroxy-butanoyl)-homoserine lactone","Ionization mode":"+","Mass":"170.0593","Retention Time":"1.3975","Score":"43.07","KEGG ID":"C11842","MS1 Composite Spectrum":"(188.0927, 6376.31)(358.1608, 2601.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N(6)-(Octanoyl)lysine","Annotations":"N(6)-(Octanoyl)lysine [ C14 H28 N2 O3, overall=85.61, db=85.61, METLIN ID=62422, HMP ID=HMDB11684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(6)-(Octanoyl)lysine","Ionization mode":"+","Mass":"272.2106","Retention Time":"4.138","Score":"85.61","KEGG ID":"","MS1 Composite Spectrum":"(273.2178, 36036.32)(274.2204, 5709.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N2 O3","Frequency":"2","HMP ID":"HMDB11684","LMP ID":""},{"Metabolite":"N-(6-Aminohexyl)-1-chloro-naphthalene-5-sulfonamide","Annotations":"N-(6-Aminohexyl)-1-chloro-naphthalene-5-sulfonamide [ C16 H21 Cl N2 O2 S, overall=61.84, db=61.84, CAS ID=9051-97-2, METLIN ID=6091, HMP ID=HMDB01225 ]","CAS Number":"9051-97-2","ChEBI ID":"","Compound Name":"N-(6-Aminohexyl)-1-chloro-naphthalene-5-sulfonamide","Ionization mode":"-","Mass":"340.1006","Retention Time":"1.384","Score":"61.84","KEGG ID":"","MS1 Composite Spectrum":"(339.0934, 1082.81)(399.1145, 3073.05)(400.1185, 1079.54)(401.1077, 1691.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 Cl N2 O2 S","Frequency":"2","HMP ID":"HMDB01225","LMP ID":""},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=93.91, db=93.91, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ]","CAS Number":"2018-66-8","ChEBI ID":"","Compound Name":"N(alpha)-Benzyloxycarbonyl-L-leucine","Ionization mode":"+","Mass":"265.1318","Retention Time":"3.5314999","Score":"93.91","KEGG ID":"C04335","MS1 Composite Spectrum":"(288.126, 3191.01)(289.1262, 1176.22)(266.1391, 30039.22)(267.143, 4687.73)(268.1481, 1381.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine +4.0795","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=84.63, db=84.63, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ]","CAS Number":"2018-66-8","ChEBI ID":"","Compound Name":"N(alpha)-Benzyloxycarbonyl-L-leucine +4.0795","Ionization mode":"+","Mass":"265.1321","Retention Time":"4.0795","Score":"84.63","KEGG ID":"C04335","MS1 Composite Spectrum":"(288.1248, 1566.83)(266.1395, 10939.84)(267.1419, 2749.57)(283.1658, 81891.8)(284.169, 14351.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine +1.638","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=79.56, db=79.56, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine +1.638","Ionization mode":"+","Mass":"262.1069","Retention Time":"1.638","Score":"79.56","KEGG ID":"C04138","MS1 Composite Spectrum":"(263.1106, 17552.62)(264.1121, 2600.53)(280.1383, 8355.14)(281.1441, 3118.59)(282.1275, 2647.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine +1.72","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=34.05, db=34.05, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine +1.72","Ionization mode":"+","Mass":"240.1218","Retention Time":"1.72","Score":"34.05","KEGG ID":"C04138","MS1 Composite Spectrum":"(263.1108, 8058.85)(264.106, 2352.07)(241.1284, 5052.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N'-Diacetylbenzidine","Annotations":"N,N'-Diacetylbenzidine [ C16 H16 N2 O2, overall=43.56, db=43.56, CAS ID=613-35-4, KEGG ID=C19217, METLIN ID=72940 ]","CAS Number":"613-35-4","ChEBI ID":"","Compound Name":"N,N'-Diacetylbenzidine","Ionization mode":"+","Mass":"268.1222","Retention Time":"1.3815","Score":"43.56","KEGG ID":"C19217","MS1 Composite Spectrum":"(291.1114, 2143.65)(269.1295, 2942.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Didemethyldiphenhydramine","Annotations":"N,N-Didemethyldiphenhydramine [ C15 H17 N O, overall=54.70, db=54.70, CAS ID=17349-94-9, METLIN ID=2318 ]","CAS Number":"17349-94-9","ChEBI ID":"","Compound Name":"N,N-Didemethyldiphenhydramine","Ionization mode":"+","Mass":"227.1281","Retention Time":"4.2975","Score":"54.7","KEGG ID":"","MS1 Composite Spectrum":"(228.1361, 4596.08)(229.1479, 1610.42)(245.1616, 11664.33)(246.1683, 1935.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Diethylphenylacetamide","Annotations":"N,N-Diethylphenylacetamide [ C12 H17 N O, overall=81.72, db=81.72, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ]","CAS Number":"2431-96-1","ChEBI ID":"","Compound Name":"N,N-Diethylphenylacetamide","Ionization mode":"+","Mass":"213.1121","Retention Time":"2.9865","Score":"81.72","KEGG ID":"C10938","MS1 Composite Spectrum":"(214.1194, 36805.21)(215.124, 4411.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-phenylalanine +1.63","Annotations":"N,N-Dihydroxy-L-phenylalanine [ C9 H11 N O4, overall=30.57, db=30.57, KEGG ID=C19715, METLIN ID=73313 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-phenylalanine +1.63","Ionization mode":"+","Mass":"197.0703","Retention Time":"1.63","Score":"30.57","KEGG ID":"C19715","MS1 Composite Spectrum":"(220.0624, 3536.12)(198.0781, 2312.38)(215.1047, 7324.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-tryptophan","Annotations":"N,N-Dihydroxy-L-tryptophan [ C11 H12 N2 O4, overall=57.87, db=57.87, KEGG ID=C19717, METLIN ID=73315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-tryptophan","Ionization mode":"+","Mass":"236.0806","Retention Time":"1.871","Score":"57.87","KEGG ID":"C19717","MS1 Composite Spectrum":"(237.0879, 4534.04)(238.0875, 1137.13)(254.1156, 1524.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-tryptophan +3.882","Annotations":"N,N-Dihydroxy-L-tryptophan [ C11 H12 N2 O4, overall=39.70, db=39.70, KEGG ID=C19717, METLIN ID=73315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-tryptophan +3.882","Ionization mode":"+","Mass":"236.0813","Retention Time":"3.882","Score":"39.7","KEGG ID":"C19717","MS1 Composite Spectrum":"(259.071, 1931.48)(237.0884, 5140.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-tyrosine +1.3989999","Annotations":"N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, overall=43.57, db=43.57, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-tyrosine +1.3989999","Ionization mode":"+","Mass":"213.0648","Retention Time":"1.3989999","Score":"43.57","KEGG ID":"C15503","MS1 Composite Spectrum":"(214.0731, 1468.9)(231.0985, 7374.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dimethyl-4-nitrosoaniline","Annotations":"N,N-Dimethyl-4-nitrosoaniline [ C8 H10 N2 O, overall=50.20, db=50.20, CAS ID=138-89-6, KEGG ID=C19680, METLIN ID=73290 ]","CAS Number":"138-89-6","ChEBI ID":"","Compound Name":"N,N-Dimethyl-4-nitrosoaniline","Ionization mode":"+","Mass":"150.0792","Retention Time":"1.6205001","Score":"50.2","KEGG ID":"C19680","MS1 Composite Spectrum":"(323.1474, 6903.23)(324.1443, 1824.72)(325.1524, 1540.21)(168.1125, 4496.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N?,N?,N?-Trimethyllysine +1.4015","Annotations":"N?,N?,N?-Trimethyllysine [ C9 H21 N2 O2, overall=33.09, db=33.09, CAS ID=55528-53-5, KEGG ID=C03793, METLIN ID=44794 ]","CAS Number":"55528-53-5","ChEBI ID":"","Compound Name":"N?,N?,N?-Trimethyllysine +1.4015","Ionization mode":"+","Mass":"188.1545","Retention Time":"1.4015","Score":"33.09","KEGG ID":"C03793","MS1 Composite Spectrum":"(211.1434, 1963.51)(189.1616, 4393.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine +0.921","Annotations":"N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=74.61, db=74.61, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ]","CAS Number":"34522-31-1","ChEBI ID":"","Compound Name":"N2-(D-1-Carboxyethyl)-L-lysine +0.921","Ionization mode":"+","Mass":"218.1276","Retention Time":"0.921","Score":"74.61","KEGG ID":"C04020","MS1 Composite Spectrum":"(219.1343, 7772.37)(220.1374, 1404.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine -3.496","Annotations":"N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=85.97, db=85.97, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ]","CAS Number":"34522-31-1","ChEBI ID":"","Compound Name":"N2-(D-1-Carboxyethyl)-L-lysine -3.496","Ionization mode":"-","Mass":"218.1262","Retention Time":"3.496","Score":"85.97","KEGG ID":"C04020","MS1 Composite Spectrum":"(217.1189, 14238.73)(218.1216, 1576.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate -1.4735","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=80.55, db=80.55, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate -1.4735","Ionization mode":"-","Mass":"203.0791","Retention Time":"1.4735","Score":"80.55","KEGG ID":"C12986","MS1 Composite Spectrum":"(202.0719, 6749.74)(203.0751, 948.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N5-(L-1-Carboxyethyl)-L-ornithine","Annotations":"N5-(L-1-Carboxyethyl)-L-ornithine [ C8 H16 N2 O4, overall=75.35, db=75.35, KEGG ID=C04210, METLIN ID=66140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N5-(L-1-Carboxyethyl)-L-ornithine","Ionization mode":"+","Mass":"204.112","Retention Time":"1.143","Score":"75.35","KEGG ID":"C04210","MS1 Composite Spectrum":"(227.1049, 2723.61)(205.1193, 8487.67)(206.113, 618.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N5-Ethyl-L-glutamine","Annotations":"N5-Ethyl-L-glutamine [ C7 H14 N2 O3, overall=82.21, db=82.21, CAS ID=3081-61-6, KEGG ID=C01047, METLIN ID=65555 ]","CAS Number":"3081-61-6","ChEBI ID":"","Compound Name":"N5-Ethyl-L-glutamine","Ionization mode":"+","Mass":"174.1014","Retention Time":"2.255","Score":"82.21","KEGG ID":"C01047","MS1 Composite Spectrum":"(197.0909, 2716.82)(175.1087, 19362.34)(176.1117, 1871.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N6-(L-1,3-Dicarboxypropyl)-L-lysine","Annotations":"N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=83.84, db=83.84, CAS ID=997-68-2, KEGG ID=C00449, METLIN ID=63454 ]","CAS Number":"997-68-2","ChEBI ID":"","Compound Name":"N6-(L-1,3-Dicarboxypropyl)-L-lysine","Ionization mode":"+","Mass":"276.1325","Retention Time":"1.332","Score":"83.84","KEGG ID":"C00449","MS1 Composite Spectrum":"(259.1274, 4768.55)(277.1398, 22854.15)(278.1422, 3497.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N6-(L-1,3-Dicarboxypropyl)-L-lysine -0.93799996","Annotations":"N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=81.52, db=81.52, CAS ID=997-68-2, KEGG ID=C00449, METLIN ID=63454 ]","CAS Number":"997-68-2","ChEBI ID":"","Compound Name":"N6-(L-1,3-Dicarboxypropyl)-L-lysine -0.93799996","Ionization mode":"-","Mass":"322.1368","Retention Time":"0.93799996","Score":"81.52","KEGG ID":"C00449","MS1 Composite Spectrum":"(321.1295, 6901.58)(322.1337, 1084.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Carbamoyl-DL-Lysine","Annotations":"N6-Carbamoyl-DL-Lysine [ C7 H15 N3 O3, overall=71.61, db=71.61, METLIN ID=85017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N6-Carbamoyl-DL-Lysine","Ionization mode":"+","Mass":"189.1099","Retention Time":"1.395","Score":"71.61","KEGG ID":"","MS1 Composite Spectrum":"(212.0997, 12487.5)(213.0942, 2502.25)(190.117, 30856.35)(191.1186, 3084.27)(192.1222, 2557.96)(379.2298, 2091.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Methyl-2'-deoxyadenosine +1.0275","Annotations":"N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=93.17, db=93.17, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ]","CAS Number":"2002-35-9","ChEBI ID":"","Compound Name":"N6-Methyl-2'-deoxyadenosine +1.0275","Ionization mode":"+","Mass":"265.1167","Retention Time":"1.0275","Score":"93.17","KEGG ID":"C03795","MS1 Composite Spectrum":"(248.1129, 3377.01)(266.124, 30098.75)(267.1264, 4253.23)(268.131, 1524.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NA","Annotations":"NA [ C45 H53 N O14, overall=56.51, db=56.51, CAS ID=71610-00-9, METLIN ID=73572 ]","CAS Number":"71610-00-9","ChEBI ID":"","Compound Name":"NA","Ionization mode":"-","Mass":"831.348","Retention Time":"6.625","Score":"56.51","KEGG ID":"","MS1 Composite Spectrum":"(830.3408, 2466.85)(831.3459, 1412.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H53 N O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NA -6.8830004","Annotations":"NA [ C45 H53 N O14, overall=54.93, db=54.93, CAS ID=71610-00-9, METLIN ID=73572 ]","CAS Number":"71610-00-9","ChEBI ID":"","Compound Name":"NA -6.8830004","Ionization mode":"-","Mass":"831.3496","Retention Time":"6.8830004","Score":"54.93","KEGG ID":"","MS1 Composite Spectrum":"(830.3424, 2455.99)(831.3459, 1239.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H53 N O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam -0.8","Annotations":"Nabam [ C4 H8 N2 S4, overall=71.70, db=71.70, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam -0.8","Ionization mode":"-","Mass":"257.9621","Retention Time":"0.8","Score":"71.7","KEGG ID":"C18748","MS1 Composite Spectrum":"(256.9548, 39288.06)(257.9558, 3332.63)(258.9568, 2470.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam -0.83650005","Annotations":"Nabam [ C4 H8 N2 S4, overall=74.18, db=74.18, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam -0.83650005","Ionization mode":"-","Mass":"211.9568","Retention Time":"0.83650005","Score":"74.18","KEGG ID":"C18748","MS1 Composite Spectrum":"(210.9496, 21351.56)(211.9509, 1667.05)(212.9506, 1162.28)(270.9694, 1727.01)(256.955, 97270.52)(257.9565, 8924.62)(258.9549, 5258.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam -1.079","Annotations":"Nabam [ C4 H8 N2 S4, overall=58.21, db=58.21, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam -1.079","Ionization mode":"-","Mass":"257.9619","Retention Time":"1.079","Score":"58.21","KEGG ID":"C18748","MS1 Composite Spectrum":"(256.9546, 22476.14)(257.9559, 1768.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam -1.3065","Annotations":"Nabam [ C4 H8 N2 S4, overall=58.67, db=58.67, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam -1.3065","Ionization mode":"-","Mass":"211.9566","Retention Time":"1.3065","Score":"58.67","KEGG ID":"C18748","MS1 Composite Spectrum":"(210.949, 3864.07)(211.9506, 831.19)(256.9547, 18475.95)(257.9559, 1392.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NAC-Diketide","Annotations":"NAC-Diketide [ C15 H17 N O4 S, overall=92.31, db=92.31, KEGG ID=C12089, METLIN ID=69301 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NAC-Diketide","Ionization mode":"-","Mass":"353.092","Retention Time":"6.6835003","Score":"92.31","KEGG ID":"C12089","MS1 Composite Spectrum":"(352.0847, 15087.55)(353.088, 3069.1)(354.0874, 987.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-6-O-L-fucosyl-D-glucosamine","Annotations":"N-Acetyl-6-O-L-fucosyl-D-glucosamine [ C14 H25 N O10, overall=79.64, db=79.64, CAS ID=109582-58-3, METLIN ID=58108, HMP ID=HMDB02220 ]","CAS Number":"109582-58-3","ChEBI ID":"","Compound Name":"N-Acetyl-6-O-L-fucosyl-D-glucosamine","Ionization mode":"+","Mass":"367.1477","Retention Time":"0.938","Score":"79.64","KEGG ID":"","MS1 Composite Spectrum":"(368.155, 21665.38)(369.1605, 3660.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N O10","Frequency":"2","HMP ID":"HMDB02220","LMP ID":""},{"Metabolite":"N-Acetyl-8-O-methyl-Neuraminic acid","Annotations":"N-Acetyl-8-O-methyl-Neuraminic acid [ C12 H21 N O9, overall=69.16, db=69.16, METLIN ID=5736, HMP ID=HMDB00769 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-8-O-methyl-Neuraminic acid","Ionization mode":"+","Mass":"323.1216","Retention Time":"0.94200003","Score":"69.16","KEGG ID":"","MS1 Composite Spectrum":"(346.106, 2684.88)(324.1289, 13214.71)(325.1359, 2534.51)(341.1526, 1606.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O9","Frequency":"2","HMP ID":"HMDB00769","LMP ID":""},{"Metabolite":"N-Acetyl-D-quinovosamine +1.1395","Annotations":"N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=70.85, db=70.85, KEGG ID=C15481, METLIN ID=70939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-D-quinovosamine +1.1395","Ionization mode":"+","Mass":"205.0962","Retention Time":"1.1395","Score":"70.85","KEGG ID":"C15481","MS1 Composite Spectrum":"(206.1035, 14893.99)(207.1089, 1700.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-L-2-amino-6-oxopimelate -1.388","Annotations":"N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=47.35, db=47.35, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-L-2-amino-6-oxopimelate -1.388","Ionization mode":"-","Mass":"185.0701","Retention Time":"1.388","Score":"47.35","KEGG ID":"C05539","MS1 Composite Spectrum":"(184.0655, 1984.21)(230.0671, 3773.1)(231.0619, 861.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-leucyl-leucine","Annotations":"N-Acetyl-leucyl-leucine [ C14 H26 N2 O4, overall=54.71, db=54.71, KEGG ID=C11333, METLIN ID=68998 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-leucyl-leucine","Ionization mode":"+","Mass":"308.1722","Retention Time":"4.2539997","Score":"54.71","KEGG ID":"C11333","MS1 Composite Spectrum":"(309.1794, 7384.02)(310.1761, 2212.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylmannosamine","Annotations":"N-Acetylmannosamine [ C8 H15 N O6, overall=46.59, db=46.59, CAS ID=3615-17-6, KEGG ID=C00645, METLIN ID=6024, HMP ID=HMDB01129 ]","CAS Number":"3615-17-6","ChEBI ID":"","Compound Name":"N-Acetylmannosamine","Ionization mode":"+","Mass":"238.1139","Retention Time":"5.4575005","Score":"46.59","KEGG ID":"C00645","MS1 Composite Spectrum":"(239.1212, 11176.49)(240.1248, 2273.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O6","Frequency":"2","HMP ID":"HMDB01129","LMP ID":""},{"Metabolite":"N-Acetylvanilalanine","Annotations":"N-Acetylvanilalanine [ C12 H15 N O5, overall=51.00, db=51.00, METLIN ID=62449, HMP ID=HMDB11716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetylvanilalanine","Ionization mode":"+","Mass":"253.0974","Retention Time":"3.2665","Score":"51","KEGG ID":"","MS1 Composite Spectrum":"(254.1049, 3879.88)(255.0987, 1297.43)(271.1329, 2077.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O5","Frequency":"2","HMP ID":"HMDB11716","LMP ID":""},{"Metabolite":"Nafoxidine +5.8865","Annotations":"Nafoxidine [ C29 H31 N O2, overall=54.75, db=54.75, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ]","CAS Number":"1845-11-0","ChEBI ID":"","Compound Name":"Nafoxidine +5.8865","Ionization mode":"+","Mass":"425.2388","Retention Time":"5.8865","Score":"54.75","KEGG ID":"C14212","MS1 Composite Spectrum":"(443.2727, 23419.95)(444.2771, 7807.24)(868.5099, 2903.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H31 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-alpha-Acetyl-L-2,4-diaminobutyrate +3.2165","Annotations":"N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=45.41, db=45.41, KEGG ID=C19929, METLIN ID=73433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-alpha-Acetyl-L-2,4-diaminobutyrate +3.2165","Ionization mode":"+","Mass":"160.0851","Retention Time":"3.2165","Score":"45.41","KEGG ID":"C19929","MS1 Composite Spectrum":"(183.0765, 7913.85)(184.0882, 1237.36)(343.1616, 1204.64)(161.0927, 9209.81)(338.2072, 1488.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzoyl-4-hydroxyanthranilate","Annotations":"N-Benzoyl-4-hydroxyanthranilate [ C14 H11 N O4, overall=74.27, db=74.27, KEGG ID=C04207, METLIN ID=66137 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Benzoyl-4-hydroxyanthranilate","Ionization mode":"+","Mass":"257.0674","Retention Time":"3.6805","Score":"74.27","KEGG ID":"C04207","MS1 Composite Spectrum":"(258.0746, 7337.51)(259.079, 1444.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzoyl-D-arginine +3.4665","Annotations":"N-Benzoyl-D-arginine [ C13 H18 N4 O3, overall=76.36, db=76.36, KEGG ID=C03001, METLIN ID=65879 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Benzoyl-D-arginine +3.4665","Ionization mode":"+","Mass":"278.1369","Retention Time":"3.4665","Score":"76.36","KEGG ID":"C03001","MS1 Composite Spectrum":"(279.1441, 12631.45)(280.1496, 1630.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butyl-2-cyanoacrylate +1.6370001","Annotations":"n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=61.14, db=61.14, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ]","CAS Number":"25154-80-7","ChEBI ID":"","Compound Name":"n-Butyl-2-cyanoacrylate +1.6370001","Ionization mode":"+","Mass":"153.0793","Retention Time":"1.6370001","Score":"61.14","KEGG ID":"C13415","MS1 Composite Spectrum":"(136.0758, 9986.36)(137.076, 1858.55)(154.0871, 5160.97)(171.1133, 3070.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butyl-2-cyanoacrylate +1.651","Annotations":"n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=42.69, db=42.69, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ]","CAS Number":"25154-80-7","ChEBI ID":"","Compound Name":"n-Butyl-2-cyanoacrylate +1.651","Ionization mode":"+","Mass":"68.0265","Retention Time":"1.651","Score":"42.69","KEGG ID":"C13415","MS1 Composite Spectrum":"(86.06, 2416.28)(154.0872, 2544.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butylbenzene +10.4405","Annotations":"n-Butylbenzene [ C10 H14, overall=86.61, db=86.61, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ]","CAS Number":"104-51-8","ChEBI ID":"","Compound Name":"n-Butylbenzene +10.4405","Ionization mode":"+","Mass":"134.11","Retention Time":"10.4405","Score":"86.61","KEGG ID":"C18150","MS1 Composite Spectrum":"(135.1173, 17884.59)(136.1206, 1968.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-docosahexaenoyl glutamic acid","Annotations":"N-docosahexaenoyl glutamic acid [ C27 H39 N O5, overall=76.52, db=76.52, Lipid ID=LMFA08020089, METLIN ID=75471 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-docosahexaenoyl glutamic acid","Ionization mode":"+","Mass":"457.2828","Retention Time":"6.1035004","Score":"76.52","KEGG ID":"","MS1 Composite Spectrum":"(458.2901, 8143.88)(459.2917, 2608.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 N O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020089"},{"Metabolite":"N-docosanoyl taurine","Annotations":"N-docosanoyl taurine [ C24 H49 N O4 S, overall=36.97, db=36.97, Lipid ID=LMFA08020083, METLIN ID=75465 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-docosanoyl taurine","Ionization mode":"+","Mass":"469.3252","Retention Time":"7.784","Score":"36.97","KEGG ID":"","MS1 Composite Spectrum":"(470.3316, 3457.88)(471.3312, 1848.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H49 N O4 S","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020083"},{"Metabolite":"Nebramycin factor 5'","Annotations":"Nebramycin factor 5' [ C19 H38 N6 O10, overall=59.52, db=59.52, CAS ID=51736-77-7, KEGG ID=C18001, METLIN ID=71997 ]","CAS Number":"51736-77-7","ChEBI ID":"","Compound Name":"Nebramycin factor 5'","Ionization mode":"+","Mass":"527.2915","Retention Time":"5.5775003","Score":"59.52","KEGG ID":"C18001","MS1 Composite Spectrum":"(528.2988, 3701.17)(529.303, 1601.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N6 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nedocromil","Annotations":"Nedocromil [ C19 H17 N O7, overall=67.47, db=67.47, CAS ID=69049-73-6, KEGG ID=C07255, METLIN ID=1468 ]","CAS Number":"69049-73-6","ChEBI ID":"","Compound Name":"Nedocromil","Ionization mode":"-","Mass":"371.1028","Retention Time":"4.9515","Score":"67.47","KEGG ID":"C07255","MS1 Composite Spectrum":"(370.0955, 5243.99)(371.0987, 1329.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H17 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nefazodone","Annotations":"Nefazodone [ C25 H32 Cl N5 O2, overall=49.28, db=49.28, CAS ID=83366-66-9, KEGG ID=C07256, METLIN ID=1470 ]","CAS Number":"83366-66-9","ChEBI ID":"","Compound Name":"Nefazodone","Ionization mode":"+","Mass":"469.2214","Retention Time":"6.6604996","Score":"49.28","KEGG ID":"C07256","MS1 Composite Spectrum":"(492.2106, 4547.74)(470.2287, 14432.07)(471.2308, 4936.33)(472.2344, 1687.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 Cl N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nefopam","Annotations":"Nefopam [ C17 H19 N O, overall=82.63, db=82.63, CAS ID=13669-70-0, METLIN ID=1482 ]","CAS Number":"13669-70-0","ChEBI ID":"","Compound Name":"Nefopam","Ionization mode":"+","Mass":"275.1277","Retention Time":"3.1615","Score":"82.63","KEGG ID":"","MS1 Composite Spectrum":"(276.1349, 61046.73)(277.1382, 12218.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nefopam +3.677","Annotations":"Nefopam [ C17 H19 N O, overall=46.87, db=46.87, CAS ID=13669-70-0, METLIN ID=1482 ]","CAS Number":"13669-70-0","ChEBI ID":"","Compound Name":"Nefopam +3.677","Ionization mode":"+","Mass":"253.1443","Retention Time":"3.677","Score":"46.87","KEGG ID":"","MS1 Composite Spectrum":"(276.1359, 2060.16)(254.1518, 8220.27)(255.1486, 1126.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nefopam +3.829","Annotations":"Nefopam [ C17 H19 N O, overall=19.38, db=19.38, CAS ID=13669-70-0, METLIN ID=1482 ]","CAS Number":"13669-70-0","ChEBI ID":"","Compound Name":"Nefopam +3.829","Ionization mode":"+","Mass":"253.1435","Retention Time":"3.829","Score":"19.38","KEGG ID":"","MS1 Composite Spectrum":"(276.1331, 6480.57)(254.1507, 60616.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ne-Methyl-L-lysine","Annotations":"Ne-Methyl-L-lysine [ C7 H16 N2 O2, overall=43.23, db=43.23, CAS ID=7622-29-9, KEGG ID=C02728, METLIN ID=49 ]","CAS Number":"7622-29-9","ChEBI ID":"","Compound Name":"Ne-Methyl-L-lysine","Ionization mode":"+","Mass":"165.0744","Retention Time":"1.3935001","Score":"43.23","KEGG ID":"C02728","MS1 Composite Spectrum":"(166.0823, 1622.75)(183.1113, 2489.58)(331.1548, 1816.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Neoilludin A -6.2244997","Annotations":"Neoilludin A [ C15 H22 O6, overall=47.16, db=47.16, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A -6.2244997","Ionization mode":"-","Mass":"298.1406","Retention Time":"6.2244997","Score":"47.16","KEGG ID":"C19956","MS1 Composite Spectrum":"(297.134, 1782.91)(343.1376, 1156.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine +1.3135","Annotations":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine [ C7 H10 N4 O, overall=43.88, db=43.88, KEGG ID=C19872, METLIN ID=73404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine +1.3135","Ionization mode":"+","Mass":"166.0846","Retention Time":"1.3135","Score":"43.88","KEGG ID":"C19872","MS1 Composite Spectrum":"(167.0919, 15330.44)(184.1181, 5614.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Glycolylneuraminic acid","Annotations":"N-Glycolylneuraminic acid [ C11 H19 N O10, overall=77.78, db=77.78, CAS ID=1113-83-3, KEGG ID=C03410, METLIN ID=3580, HMP ID=HMDB00833 ]","CAS Number":"1113-83-3","ChEBI ID":"","Compound Name":"N-Glycolylneuraminic acid","Ionization mode":"-","Mass":"371.1069","Retention Time":"1.379","Score":"77.78","KEGG ID":"C03410","MS1 Composite Spectrum":"(370.0996, 12932.85)(371.1039, 2245.94)(372.1074, 1518.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O10","Frequency":"2","HMP ID":"HMDB00833","LMP ID":""},{"Metabolite":"NH-DVal(NMe)-Val-OMe","Annotations":"NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=74.35, db=74.35, METLIN ID=65477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NH-DVal(NMe)-Val-OMe","Ionization mode":"+","Mass":"244.1792","Retention Time":"3.933","Score":"74.35","KEGG ID":"","MS1 Composite Spectrum":"(245.1865, 6914.93)(246.1881, 1417.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NH-DVal(NMe)-Val-OMe +1.7735","Annotations":"NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=56.16, db=56.16, METLIN ID=65477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NH-DVal(NMe)-Val-OMe +1.7735","Ionization mode":"+","Mass":"244.1791","Retention Time":"1.7735","Score":"56.16","KEGG ID":"","MS1 Composite Spectrum":"(245.1864, 5672.56)(246.1872, 1772.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NH-DVal(NMe)-Val-OMe +1.872","Annotations":"NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=58.98, db=58.98, METLIN ID=65477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NH-DVal(NMe)-Val-OMe +1.872","Ionization mode":"+","Mass":"244.179","Retention Time":"1.872","Score":"58.98","KEGG ID":"","MS1 Composite Spectrum":"(245.1863, 4891.89)(246.1881, 1581.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nicotinamide riboside","Annotations":"Nicotinamide riboside [ C11 H15 N2 O5, overall=90.86, db=90.86, CAS ID=1341-23-7, KEGG ID=C03150, METLIN ID=5818, HMP ID=HMDB00855 ]","CAS Number":"1341-23-7","ChEBI ID":"","Compound Name":"Nicotinamide riboside","Ionization mode":"+","Mass":"254.0911","Retention Time":"4.5165","Score":"90.86","KEGG ID":"C03150","MS1 Composite Spectrum":"(277.0804, 6514.38)(255.0984, 52417.36)(256.1028, 7359.67)(257.1014, 2358.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N2 O5","Frequency":"2","HMP ID":"HMDB00855","LMP ID":""},{"Metabolite":"Niddamycin","Annotations":"Niddamycin [ C39 H63 N O14, overall=54.04, db=54.04, CAS ID=20283-69-6, KEGG ID=C12152, METLIN ID=69327 ]","CAS Number":"20283-69-6","ChEBI ID":"","Compound Name":"Niddamycin","Ionization mode":"-","Mass":"769.4254","Retention Time":"0.893","Score":"54.04","KEGG ID":"C12152","MS1 Composite Spectrum":"(768.4181, 4378.82)(769.4374, 1634.52)(770.4155, 3478.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H63 N O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Niguldipine","Annotations":"Niguldipine [ C36 H39 N3 O6, overall=61.26, db=61.26, CAS ID=102993-22-6, KEGG ID=C11236, METLIN ID=68934 ]","CAS Number":"102993-22-6","ChEBI ID":"","Compound Name":"Niguldipine","Ionization mode":"+","Mass":"609.288","Retention Time":"6.916","Score":"61.26","KEGG ID":"C11236","MS1 Composite Spectrum":"(610.2931, 4392.11)(611.2978, 1915.54)(1219.5787, 2319.79)(1220.581, 2022.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H39 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nimustine","Annotations":"Nimustine [ C9 H13 Cl N6 O2, overall=42.63, db=42.63, CAS ID=42471-28-3, METLIN ID=44117 ]","CAS Number":"42471-28-3","ChEBI ID":"","Compound Name":"Nimustine","Ionization mode":"+","Mass":"272.0792","Retention Time":"1.609","Score":"42.63","KEGG ID":"","MS1 Composite Spectrum":"(295.0669, 5088.48)(273.089, 3391.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-isovalerylglycine -3.5895","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=73.45, db=73.45, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine -3.5895","Ionization mode":"-","Mass":"159.0895","Retention Time":"3.5895","Score":"73.45","KEGG ID":"","MS1 Composite Spectrum":"(158.0822, 5677.36)(159.0854, 908.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nitramine +4.4595003","Annotations":"Nitramine [ C10 H19 N O, overall=93.78, db=93.78, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ]","CAS Number":"49620-06-6","ChEBI ID":"","Compound Name":"Nitramine +4.4595003","Ionization mode":"+","Mass":"169.1477","Retention Time":"4.4595003","Score":"93.78","KEGG ID":"C10163","MS1 Composite Spectrum":"(170.1546, 3166.8)(187.1816, 327031.12)(188.1844, 39979.6)(189.1874, 3097.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nitroprusside","Annotations":"Nitroprusside [ C5 Fe N6 O, overall=47.13, db=47.13, CAS ID=15078-28-1, KEGG ID=C07269, METLIN ID=2462 ]","CAS Number":"15078-28-1","ChEBI ID":"","Compound Name":"Nitroprusside","Ionization mode":"-","Mass":"273.974","Retention Time":"0.701","Score":"47.13","KEGG ID":"C07269","MS1 Composite Spectrum":"(272.9665, 4021.29)(254.9562, 2402.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 Fe N6 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N'-Nitrosoanabasine +1.14","Annotations":"N'-Nitrosoanabasine [ C10 H13 N3 O, overall=47.44, db=47.44, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ]","CAS Number":"37620-20-5","ChEBI ID":"","Compound Name":"N'-Nitrosoanabasine +1.14","Ionization mode":"+","Mass":"208.1326","Retention Time":"1.14","Score":"47.44","KEGG ID":"C19477","MS1 Composite Spectrum":"(209.1395, 16483.75)(417.2707, 2005.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosoguvacine","Annotations":"N-Nitrosoguvacine [ C6 H8 N2 O3, overall=85.21, db=85.21, CAS ID=55557-01-2, KEGG ID=C19481, METLIN ID=73175 ]","CAS Number":"55557-01-2","ChEBI ID":"","Compound Name":"N-Nitrosoguvacine","Ionization mode":"+","Mass":"156.0541","Retention Time":"1.04","Score":"85.21","KEGG ID":"C19481","MS1 Composite Spectrum":"(335.0942, 1739.24)(157.0614, 26123.15)(158.0635, 1991.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitroso-N-methylurethane","Annotations":"N-Nitroso-N-methylurethane [ C4 H8 N2 O3, overall=47.28, db=47.28, CAS ID=615-53-2, KEGG ID=C19301, METLIN ID=73013 ]","CAS Number":"615-53-2","ChEBI ID":"","Compound Name":"N-Nitroso-N-methylurethane","Ionization mode":"+","Mass":"132.0537","Retention Time":"1.3195","Score":"47.28","KEGG ID":"C19301","MS1 Composite Spectrum":"(115.0502, 7710.77)(155.0431, 7790.73)(133.061, 17922.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N'-Nitrosonornicotine","Annotations":"N'-Nitrosonornicotine [ C9 H11 N3 O, overall=58.86, db=58.86, CAS ID=16543-55-8, KEGG ID=C16452, METLIN ID=71204 ]","CAS Number":"16543-55-8","ChEBI ID":"","Compound Name":"N'-Nitrosonornicotine","Ionization mode":"+","Mass":"177.0893","Retention Time":"3.589","Score":"58.86","KEGG ID":"C16452","MS1 Composite Spectrum":"(195.1229, 14896.5)(196.1223, 2222.88)(197.1293, 14696.89)(355.1863, 6377.53)(356.1879, 1983.76)(357.1813, 1672.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-oleoyl glutamic acid","Annotations":"N-oleoyl glutamic acid [ C23 H41 N O5, overall=75.12, db=75.12, Lipid ID=LMFA08020088, METLIN ID=75470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl glutamic acid","Ionization mode":"+","Mass":"411.2985","Retention Time":"8.3505","Score":"75.12","KEGG ID":"","MS1 Composite Spectrum":"(412.3058, 16899.17)(413.3076, 5257.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H41 N O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020088"},{"Metabolite":"N-oleoyl tyrosine","Annotations":"N-oleoyl tyrosine [ C27 H43 N O4, overall=73.34, db=73.34, Lipid ID=LMFA08020099, METLIN ID=75481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl tyrosine","Ionization mode":"+","Mass":"467.3001","Retention Time":"6.851","Score":"73.34","KEGG ID":"","MS1 Composite Spectrum":"(468.3066, 5644.92)(469.3109, 1809.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020099"},{"Metabolite":"Norethindrone","Annotations":"Norethindrone [ C20 H26 O2, overall=53.88, db=53.88, Lipid ID=LMST02030097, CAS ID=68-22-4, KEGG ID=C05028, METLIN ID=1046 ]","CAS Number":"68-22-4","ChEBI ID":"","Compound Name":"Norethindrone","Ionization mode":"+","Mass":"320.1732","Retention Time":"5.7955","Score":"53.88","KEGG ID":"C05028","MS1 Composite Spectrum":"(321.1805, 5124.67)(322.1887, 1910.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O2","Frequency":"2","HMP ID":"","LMP ID":"LMST02030097"},{"Metabolite":"Noroxymorphone","Annotations":"Noroxymorphone [ C16 H17 N O4, overall=51.85, db=51.85, CAS ID=33522-95-1, METLIN ID=1424 ]","CAS Number":"33522-95-1","ChEBI ID":"","Compound Name":"Noroxymorphone","Ionization mode":"+","Mass":"287.1174","Retention Time":"3.6925","Score":"51.85","KEGG ID":"","MS1 Composite Spectrum":"(288.1243, 4642.09)(289.1236, 1833.96)(305.1508, 1794.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Noruron +4.244","Annotations":"Noruron [ C13 H22 N2 O, overall=75.37, db=75.37, CAS ID=18530-56-8, KEGG ID=C19111, METLIN ID=72853 ]","CAS Number":"18530-56-8","ChEBI ID":"","Compound Name":"Noruron +4.244","Ionization mode":"+","Mass":"244.155","Retention Time":"4.244","Score":"75.37","KEGG ID":"C19111","MS1 Composite Spectrum":"(245.1623, 8464.72)(246.1675, 1719.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-palmitoyl glycine","Annotations":"N-palmitoyl glycine [ C18 H35 N O3, overall=57.71, db=57.71, Lipid ID=LMFA08020079, METLIN ID=75464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl glycine","Ionization mode":"+","Mass":"313.2618","Retention Time":"12.5665","Score":"57.71","KEGG ID":"","MS1 Composite Spectrum":"(314.2691, 4218.46)(315.2713, 2568.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 N O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020079"},{"Metabolite":"n-Propyl gallate +3.068","Annotations":"n-Propyl gallate [ C10 H12 O5, overall=41.31, db=41.31, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ]","CAS Number":"121-79-9","ChEBI ID":"","Compound Name":"n-Propyl gallate +3.068","Ionization mode":"+","Mass":"212.0698","Retention Time":"3.068","Score":"41.31","KEGG ID":"C11155","MS1 Composite Spectrum":"(235.0631, 1752.51)(213.0779, 2030.7)(230.1035, 10314.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"n-Propyl gallate +3.4695","Annotations":"n-Propyl gallate [ C10 H12 O5, overall=42.26, db=42.26, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ]","CAS Number":"121-79-9","ChEBI ID":"","Compound Name":"n-Propyl gallate +3.4695","Ionization mode":"+","Mass":"229.0988","Retention Time":"3.4695","Score":"42.26","KEGG ID":"C11155","MS1 Composite Spectrum":"(252.0856, 2211.58)(230.1034, 4169.73)(459.2068, 3825.49)(460.2091, 1172.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NSC 23766 +6.6975","Annotations":"NSC 23766 [ C24 H35 N7, overall=29.51, db=29.51, CAS ID=1177865-17-6, METLIN ID=45485 ]","CAS Number":"1177865-17-6","ChEBI ID":"","Compound Name":"NSC 23766 +6.6975","Ionization mode":"+","Mass":"426.2473","Retention Time":"6.6975","Score":"29.51","KEGG ID":"","MS1 Composite Spectrum":"(444.2816, 6483.59)(870.5276, 5746.81)(871.5324, 2410.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35 N7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl tyrosine +7.4405003","Annotations":"N-stearoyl tyrosine [ C27 H45 N O4, overall=73.11, db=73.11, Lipid ID=LMFA08020100, METLIN ID=75482 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl tyrosine +7.4405003","Ionization mode":"+","Mass":"447.3347","Retention Time":"7.4405003","Score":"73.11","KEGG ID":"","MS1 Composite Spectrum":"(448.3418, 5476.37)(449.3463, 2014.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 N O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020100"},{"Metabolite":"N-stearoyl valine +13.541","Annotations":"N-stearoyl valine [ C23 H45 N O3, overall=47.62, db=47.62, Lipid ID=LMFA08020122, METLIN ID=75504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl valine +13.541","Ionization mode":"+","Mass":"383.3404","Retention Time":"13.541","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(406.3316, 2102.61)(384.3472, 2502.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H45 N O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020122"},{"Metabolite":"N-tert-Butyloxycarbonyl-deacetyl-leupeptin","Annotations":"N-tert-Butyloxycarbonyl-deacetyl-leupeptin [ C23 H44 N6 O5, overall=74.40, db=74.40, KEGG ID=C11604, METLIN ID=69125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-tert-Butyloxycarbonyl-deacetyl-leupeptin","Ionization mode":"-","Mass":"484.3377","Retention Time":"8.895","Score":"74.4","KEGG ID":"C11604","MS1 Composite Spectrum":"(483.3304, 4045.21)(484.3335, 1390.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 N6 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-tetradecanoyl-L-Homoserine lactone +9.4875","Annotations":"N-tetradecanoyl-L-Homoserine lactone [ C18 H33 N O3, overall=10.76, db=10.76, CAS ID=202284-87-5, METLIN ID=64716 ]","CAS Number":"202284-87-5","ChEBI ID":"","Compound Name":"N-tetradecanoyl-L-Homoserine lactone +9.4875","Ionization mode":"+","Mass":"311.2428","Retention Time":"9.4875","Score":"10.76","KEGG ID":"","MS1 Composite Spectrum":"(334.2307, 1723.74)(312.2517, 1586.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-tridecanoyl-L-Homserine lactone","Annotations":"N-tridecanoyl-L-Homserine lactone [ C17 H31 N O3, overall=76.29, db=76.29, CAS ID=878627-21-5, METLIN ID=45458 ]","CAS Number":"878627-21-5","ChEBI ID":"","Compound Name":"N-tridecanoyl-L-Homserine lactone","Ionization mode":"+","Mass":"314.2563","Retention Time":"7.816","Score":"76.29","KEGG ID":"","MS1 Composite Spectrum":"(315.2635, 4688.31)(316.2673, 1214.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-undecanoyl-L-Homoserine lactone +5.351","Annotations":"N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=85.81, db=85.81, CAS ID=216596-71-3, METLIN ID=45719 ]","CAS Number":"216596-71-3","ChEBI ID":"","Compound Name":"N-undecanoyl-L-Homoserine lactone +5.351","Ionization mode":"+","Mass":"286.2261","Retention Time":"5.351","Score":"85.81","KEGG ID":"","MS1 Composite Spectrum":"(287.2333, 15951.44)(288.2365, 2562.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-undecanoyl-L-Homoserine lactone +6.4849997","Annotations":"N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=83.51, db=83.51, CAS ID=216596-71-3, METLIN ID=45719 ]","CAS Number":"216596-71-3","ChEBI ID":"","Compound Name":"N-undecanoyl-L-Homoserine lactone +6.4849997","Ionization mode":"+","Mass":"286.2261","Retention Time":"6.4849997","Score":"83.51","KEGG ID":"","MS1 Composite Spectrum":"(287.2333, 11578.47)(288.2361, 2357.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NVP-BEZ235","Annotations":"NVP-BEZ235 [ C30 H23 N5 O, overall=46.05, db=46.05, CAS ID=915019-65-7, METLIN ID=64764 ]","CAS Number":"915019-65-7","ChEBI ID":"","Compound Name":"NVP-BEZ235","Ionization mode":"+","Mass":"486.2136","Retention Time":"3.3175","Score":"46.05","KEGG ID":"","MS1 Composite Spectrum":"(487.2214, 10185.09)(488.2234, 1565.89)(973.4303, 3150.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H23 N5 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nylidrin","Annotations":"Nylidrin [ C19 H25 N O2, overall=61.02, db=61.02, CAS ID=447-41-6, METLIN ID=44156 ]","CAS Number":"447-41-6","ChEBI ID":"","Compound Name":"Nylidrin","Ionization mode":"+","Mass":"299.1858","Retention Time":"4.494","Score":"61.02","KEGG ID":"","MS1 Composite Spectrum":"(322.1761, 2150.55)(300.1937, 5778.43)(301.2027, 1774.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-?-D-Xylosylzeatin +1.383","Annotations":"O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=65.03, db=65.03, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-?-D-Xylosylzeatin +1.383","Ionization mode":"+","Mass":"351.1538","Retention Time":"1.383","Score":"65.03","KEGG ID":"C03300","MS1 Composite Spectrum":"(352.161, 6824.24)(353.1657, 2029.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-?-D-Xylosylzeatin +1.6285","Annotations":"O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=53.83, db=53.83, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-?-D-Xylosylzeatin +1.6285","Ionization mode":"+","Mass":"351.1527","Retention Time":"1.6285","Score":"53.83","KEGG ID":"C03300","MS1 Composite Spectrum":"(374.1475, 1390.56)(352.16, 3121.15)(353.1646, 1708.82)(369.1886, 2549.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O6-Methyl-2'-deoxyguanosine","Annotations":"O6-Methyl-2'-deoxyguanosine [ C11 H15 N5 O4, overall=76.49, db=76.49, KEGG ID=C05031, METLIN ID=66286 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O6-Methyl-2'-deoxyguanosine","Ionization mode":"+","Mass":"281.1133","Retention Time":"1.698","Score":"76.49","KEGG ID":"C05031","MS1 Composite Spectrum":"(282.1206, 22986.5)(283.1246, 4000.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O6-Methyl-2'-deoxyguanosine +0.93050003","Annotations":"O6-Methyl-2'-deoxyguanosine [ C11 H15 N5 O4, overall=53.67, db=53.67, KEGG ID=C05031, METLIN ID=66286 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O6-Methyl-2'-deoxyguanosine +0.93050003","Ionization mode":"+","Mass":"281.1119","Retention Time":"0.93050003","Score":"53.67","KEGG ID":"C05031","MS1 Composite Spectrum":"(282.1191, 7921.68)(283.1275, 2198.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Octanoic acid, 3-amino-, (1)- +1.4785","Annotations":"Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=81.21, db=81.21, Lipid ID=LMFA01100020, METLIN ID=74873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Octanoic acid, 3-amino-, (1)- +1.4785","Ionization mode":"+","Mass":"159.1262","Retention Time":"1.4785","Score":"81.21","KEGG ID":"","MS1 Composite Spectrum":"(160.1335, 12566.22)(161.1363, 1727.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01100020"},{"Metabolite":"Octopine","Annotations":"Octopine [ C9 H18 N4 O4, overall=67.59, db=67.59, CAS ID=34522-32-2, KEGG ID=C04137, METLIN ID=3377 ]","CAS Number":"34522-32-2","ChEBI ID":"","Compound Name":"Octopine","Ionization mode":"+","Mass":"246.1286","Retention Time":"1.0565","Score":"67.59","KEGG ID":"C04137","MS1 Composite Spectrum":"(229.1263, 1866.27)(247.1405, 15621.53)(248.142, 1866.14)(249.137, 1841.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-Desacetylcephalothin","Annotations":"O-Desacetylcephalothin [ C14 H14 N2 O5 S2, overall=38.07, db=38.07, CAS ID=5935-65-9, METLIN ID=1639 ]","CAS Number":"5935-65-9","ChEBI ID":"","Compound Name":"O-Desacetylcephalothin","Ionization mode":"-","Mass":"354.0375","Retention Time":"3.2624998","Score":"38.07","KEGG ID":"","MS1 Composite Spectrum":"(353.0301, 1360.07)(399.0345, 1415.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 N2 O5 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-Desmethylverapamil +7.807","Annotations":"O-Desmethylverapamil [ C26 H36 N2 O4, overall=71.97, db=71.97, CAS ID=67018-80-8, METLIN ID=3012 ]","CAS Number":"67018-80-8","ChEBI ID":"","Compound Name":"O-Desmethylverapamil +7.807","Ionization mode":"+","Mass":"440.2676","Retention Time":"7.807","Score":"71.97","KEGG ID":"","MS1 Composite Spectrum":"(463.2645, 2020.86)(441.2749, 11822.48)(442.2777, 4469.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine +1.8765","Annotations":"Olanzapine [ C17 H20 N4 S, overall=67.84, db=67.84, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +1.8765","Ionization mode":"+","Mass":"334.1245","Retention Time":"1.8765","Score":"67.84","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1318, 23585.79)(336.1346, 4142.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"2","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine +3.1304998","Annotations":"Olanzapine [ C17 H20 N4 S, overall=58.72, db=58.72, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +3.1304998","Ionization mode":"+","Mass":"312.1425","Retention Time":"3.1304998","Score":"58.72","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1318, 52683.6)(336.1367, 8051.09)(313.1492, 5163.3)(330.1762, 6536.38)(331.1778, 1786.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"2","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine -1.62","Annotations":"Olanzapine [ C17 H20 N4 S, overall=47.25, db=47.25, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine -1.62","Ionization mode":"-","Mass":"312.1417","Retention Time":"1.62","Score":"47.25","KEGG ID":"C07322","MS1 Composite Spectrum":"(311.1349, 2560.81)(357.1394, 2913.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"2","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Oleoyl Ethyl Amide","Annotations":"Oleoyl Ethyl Amide [ C20 H39 N O, overall=82.51, db=82.51, CAS ID=85075-82-7, METLIN ID=44905 ]","CAS Number":"85075-82-7","ChEBI ID":"","Compound Name":"Oleoyl Ethyl Amide","Ionization mode":"+","Mass":"309.3039","Retention Time":"13.644501","Score":"82.51","KEGG ID":"","MS1 Composite Spectrum":"(310.3112, 9877.07)(311.3135, 2386.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H39 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Oligomycin B","Annotations":"Oligomycin B [ C45 H72 O12, overall=65.83, db=65.83, CAS ID=11050-94-5, KEGG ID=C11312, METLIN ID=68982 ]","CAS Number":"11050-94-5","ChEBI ID":"","Compound Name":"Oligomycin B","Ionization mode":"-","Mass":"864.5244","Retention Time":"9.710501","Score":"65.83","KEGG ID":"C11312","MS1 Composite Spectrum":"(863.5171, 1868.0)(864.5204, 1264.16)(865.5172, 1100.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H72 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Olomoucine +1.683","Annotations":"Olomoucine [ C15 H18 N6 O, overall=81.76, db=81.76, CAS ID=101622-51-9, METLIN ID=45229 ]","CAS Number":"101622-51-9","ChEBI ID":"","Compound Name":"Olomoucine +1.683","Ionization mode":"+","Mass":"298.1532","Retention Time":"1.683","Score":"81.76","KEGG ID":"","MS1 Composite Spectrum":"(299.1604, 16922.17)(300.1633, 3509.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N6 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Olprinone","Annotations":"Olprinone [ C14 H10 N4 O, overall=50.23, db=50.23, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ]","CAS Number":"119615-63-3","ChEBI ID":"","Compound Name":"Olprinone","Ionization mode":"+","Mass":"267.1129","Retention Time":"4.1245","Score":"50.23","KEGG ID":"C13546","MS1 Composite Spectrum":"(268.1202, 7893.97)(269.1186, 3376.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"omega-Carboxy-N-acetyl-LTE4","Annotations":"omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=45.57, db=45.57, KEGG ID=C11629, METLIN ID=69140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"omega-Carboxy-N-acetyl-LTE4","Ionization mode":"-","Mass":"557.2254","Retention Time":"7.2565002","Score":"45.57","KEGG ID":"C11629","MS1 Composite Spectrum":"(556.2181, 6508.47)(557.2224, 1960.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O8 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Orsellinic Acid, Ethyl Ester","Annotations":"Orsellinic Acid, Ethyl Ester [ C10 H12 O4, overall=76.25, db=76.25, CAS ID=2524-37-0, METLIN ID=43800 ]","CAS Number":"2524-37-0","ChEBI ID":"","Compound Name":"Orsellinic Acid, Ethyl Ester","Ionization mode":"+","Mass":"196.0744","Retention Time":"5.0755","Score":"76.25","KEGG ID":"","MS1 Composite Spectrum":"(179.0712, 1983.14)(219.0634, 7305.63)(197.0815, 25845.89)(198.0844, 3085.8)(214.1083, 53471.37)(215.1134, 5088.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Orsellinic Acid, Ethyl Ester +3.979","Annotations":"Orsellinic Acid, Ethyl Ester [ C10 H12 O4, overall=43.64, db=43.64, CAS ID=2524-37-0, METLIN ID=43800 ]","CAS Number":"2524-37-0","ChEBI ID":"","Compound Name":"Orsellinic Acid, Ethyl Ester +3.979","Ionization mode":"+","Mass":"196.0739","Retention Time":"3.979","Score":"43.64","KEGG ID":"","MS1 Composite Spectrum":"(197.0802, 3738.7)(198.081, 1923.55)(214.1083, 3814.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Orthoform +3.3585","Annotations":"Orthoform [ C8 H9 N O3, overall=46.36, db=46.36, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ]","CAS Number":"536-25-4","ChEBI ID":"","Compound Name":"Orthoform +3.3585","Ionization mode":"+","Mass":"167.0582","Retention Time":"3.3585","Score":"46.36","KEGG ID":"C14171","MS1 Composite Spectrum":"(168.066, 2950.83)(352.1482, 1618.82)(335.1198, 1407.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Oseltamivir","Annotations":"Oseltamivir [ C16 H28 N2 O4, overall=58.62, db=58.62, CAS ID=196618-13-0, KEGG ID=C08092, METLIN ID=66811 ]","CAS Number":"196618-13-0","ChEBI ID":"","Compound Name":"Oseltamivir","Ionization mode":"+","Mass":"312.203","Retention Time":"5.5975","Score":"58.62","KEGG ID":"C08092","MS1 Composite Spectrum":"(313.2103, 30931.03)(314.2129, 2709.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Otonecine -5.4885","Annotations":"Otonecine [ C9 H15 N O3, overall=70.35, db=70.35, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine -5.4885","Ionization mode":"-","Mass":"185.105","Retention Time":"5.4885","Score":"70.35","KEGG ID":"C10356","MS1 Composite Spectrum":"(184.0977, 6527.63)(185.1007, 1288.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ovaliflavanone C","Annotations":"Ovaliflavanone C [ C21 H20 O5, overall=86.92, db=86.92, Lipid ID=LMPK12140069, METLIN ID=52559 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ovaliflavanone C","Ionization mode":"+","Mass":"352.1311","Retention Time":"1.3989999","Score":"86.92","KEGG ID":"","MS1 Composite Spectrum":"(353.1384, 69579.57)(354.1422, 12519.08)(355.1475, 5195.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140069"},{"Metabolite":"Oxyayanin-B -3.7849998","Annotations":"Oxyayanin-B [ C18 H16 O8, overall=68.82, db=68.82, Lipid ID=LMPK12113001, KEGG ID=C10116, METLIN ID=51413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxyayanin-B -3.7849998","Ionization mode":"-","Mass":"360.0869","Retention Time":"3.7849998","Score":"68.82","KEGG ID":"C10116","MS1 Composite Spectrum":"(359.0796, 9108.26)(360.0836, 1796.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12113001"},{"Metabolite":"PA(18:2(9Z,12Z)/12:0) +12.2705","Annotations":"PA(18:2(9Z,12Z)/12:0) [ C33 H61 O8 P, overall=63.69, db=63.69, Lipid ID=LMGP10010338, METLIN ID=81504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(18:2(9Z,12Z)/12:0) +12.2705","Ionization mode":"+","Mass":"638.3914","Retention Time":"12.2705","Score":"63.69","KEGG ID":"","MS1 Composite Spectrum":"(639.3987, 5343.75)(640.3986, 2002.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H61 O8 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP10010338"},{"Metabolite":"PA(19:0/0:0)","Annotations":"PA(19:0/0:0) [ C22 H45 O7 P, overall=61.89, db=61.89, Lipid ID=LMGP10050034, METLIN ID=82353 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(19:0/0:0)","Ionization mode":"-","Mass":"452.2936","Retention Time":"7.1844997","Score":"61.89","KEGG ID":"","MS1 Composite Spectrum":"(451.2863, 3594.39)(452.2901, 1021.18)(453.2845, 3714.0)(454.2886, 1091.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H45 O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP10050034"},{"Metabolite":"PA(O-18:0/22:2(13Z,16Z))","Annotations":"PA(O-18:0/22:2(13Z,16Z)) [ C43 H83 O7 P, overall=39.64, db=39.64, Lipid ID=LMGP10020040, METLIN ID=82186 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-18:0/22:2(13Z,16Z))","Ionization mode":"+","Mass":"742.5898","Retention Time":"0.9045","Score":"39.64","KEGG ID":"","MS1 Composite Spectrum":"(765.5795, 17498.68)(760.6231, 16107.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP10020040"},{"Metabolite":"PA(O-20:0/0:0)","Annotations":"PA(O-20:0/0:0) [ C23 H49 O6 P, overall=28.88, db=28.88, Lipid ID=LMGP10060003, METLIN ID=82358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-20:0/0:0)","Ionization mode":"+","Mass":"452.324","Retention Time":"7.7785","Score":"28.88","KEGG ID":"","MS1 Composite Spectrum":"(453.3318, 2952.56)(454.3313, 1930.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H49 O6 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP10060003"},{"Metabolite":"Pandaroside A","Annotations":"Pandaroside A [ C41 H64 O15, overall=46.46, db=46.46, Lipid ID=LMST05050003, METLIN ID=84923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pandaroside A","Ionization mode":"+","Mass":"796.4291","Retention Time":"10.0135","Score":"46.46","KEGG ID":"","MS1 Composite Spectrum":"(797.4364, 12133.86)(798.439, 6252.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H64 O15","Frequency":"2","HMP ID":"","LMP ID":"LMST05050003"},{"Metabolite":"para-Anisidine +1.6730001","Annotations":"para-Anisidine [ C7 H9 N O, overall=86.16, db=86.16, CAS ID=104-94-9, KEGG ID=C19326, METLIN ID=73035 ]","CAS Number":"104-94-9","ChEBI ID":"","Compound Name":"para-Anisidine +1.6730001","Ionization mode":"+","Mass":"106.0418","Retention Time":"1.6730001","Score":"86.16","KEGG ID":"C19326","MS1 Composite Spectrum":"(124.0758, 47528.13)(125.079, 4886.86)(230.1156, 4243.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Parathion","Annotations":"Parathion [ C10 H14 N O5 P S, overall=22.46, db=22.46, CAS ID=56-38-2, KEGG ID=C06604, METLIN ID=58039, HMP ID=HMDB01355 ]","CAS Number":"56-38-2","ChEBI ID":"","Compound Name":"Parathion","Ionization mode":"-","Mass":"245.0324","Retention Time":"0.9625","Score":"22.46","KEGG ID":"C06604","MS1 Composite Spectrum":"(244.0265, 8308.15)(304.0496, 5784.51)(290.0289, 14877.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N O5 P S","Frequency":"2","HMP ID":"HMDB01355","LMP ID":""},{"Metabolite":"PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))","Annotations":"PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) [ C44 H75 N O8 P, overall=43.46, db=43.46, KEGG ID=C00157, METLIN ID=59653, HMP ID=HMDB08207 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"+","Mass":"758.4909","Retention Time":"0.9055","Score":"43.46","KEGG ID":"C00157","MS1 Composite Spectrum":"(781.4803, 9983.96)(776.5244, 10714.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H75 N O8 P","Frequency":"2","HMP ID":"HMDB08207","LMP ID":""},{"Metabolite":"PC(8:0/7:0)[U]","Annotations":"PC(8:0/7:0)[U] [ C23 H47 N O8 P, overall=81.87, db=81.87, Lipid ID=LMGP01011250, METLIN ID=39984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PC(8:0/7:0)[U]","Ionization mode":"+","Mass":"478.2713","Retention Time":"5.768","Score":"81.87","KEGG ID":"","MS1 Composite Spectrum":"(479.2788, 1997.07)(496.3051, 241004.34)(497.308, 42420.89)(498.3104, 2649.29)(974.5748, 3799.04)(975.5756, 2073.74)(976.5846, 1303.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H47 N O8 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP01011250"},{"Metabolite":"p-Coumaroylagmatine","Annotations":"p-Coumaroylagmatine [ C14 H20 N4 O2, overall=44.34, db=44.34, KEGG ID=C04498, METLIN ID=66195 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Coumaroylagmatine","Ionization mode":"+","Mass":"276.1576","Retention Time":"6.634","Score":"44.34","KEGG ID":"C04498","MS1 Composite Spectrum":"(299.1469, 2862.3)(294.1911, 1605.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Coumaroylputrescine +1.3975","Annotations":"p-Coumaroylputrescine [ C13 H18 N2 O2, overall=46.34, db=46.34, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ]","CAS Number":"34136-53-3","ChEBI ID":"","Compound Name":"p-Coumaroylputrescine +1.3975","Ionization mode":"+","Mass":"234.1364","Retention Time":"1.3975","Score":"46.34","KEGG ID":"C18326","MS1 Composite Spectrum":"(257.1236, 2564.01)(235.1454, 3260.21)(252.1712, 5567.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PE(13:0/0:0)","Annotations":"PE(13:0/0:0) [ C18 H38 N O7 P, overall=38.53, db=38.53, Lipid ID=LMGP02050007, METLIN ID=46713 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(13:0/0:0)","Ionization mode":"+","Mass":"433.2174","Retention Time":"1.3875","Score":"38.53","KEGG ID":"","MS1 Composite Spectrum":"(434.2247, 14771.92)(435.2232, 4002.16)(436.2371, 3797.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02050007"},{"Metabolite":"PE(15:1(9Z)/0:0) +6.6435003","Annotations":"PE(15:1(9Z)/0:0) [ C20 H40 N O7 P, overall=71.94, db=71.94, Lipid ID=LMGP02050015, METLIN ID=77681 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(15:1(9Z)/0:0) +6.6435003","Ionization mode":"+","Mass":"437.2546","Retention Time":"6.6435003","Score":"71.94","KEGG ID":"","MS1 Composite Spectrum":"(455.2886, 8382.29)(456.2842, 1928.93)(892.542, 2683.01)(893.5431, 1246.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H40 N O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02050015"},{"Metabolite":"PE(18:2(9Z,12Z)/0:0) -7.3719997","Annotations":"PE(18:2(9Z,12Z)/0:0) [ C23 H44 N O7 P, overall=49.84, db=49.84, Lipid ID=LMGP02050011, METLIN ID=77677 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:2(9Z,12Z)/0:0) -7.3719997","Ionization mode":"-","Mass":"477.2897","Retention Time":"7.3719997","Score":"49.84","KEGG ID":"","MS1 Composite Spectrum":"(476.2825, 2993.7)(477.286, 928.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 N O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02050011"},{"Metabolite":"PE(24:0/22:4(7Z,10Z,13Z,16Z))","Annotations":"PE(24:0/22:4(7Z,10Z,13Z,16Z)) [ C51 H94 N O8 P, overall=57.22, db=57.22, KEGG ID=C00350, METLIN ID=61120, HMP ID=HMDB09735 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(24:0/22:4(7Z,10Z,13Z,16Z))","Ionization mode":"-","Mass":"879.6708","Retention Time":"13.723499","Score":"57.22","KEGG ID":"C00350","MS1 Composite Spectrum":"(878.6635, 2433.0)(879.6637, 1181.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H94 N O8 P","Frequency":"2","HMP ID":"HMDB09735","LMP ID":""},{"Metabolite":"PE(9:0/9:0)[U] +5.903","Annotations":"PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=69.54, db=69.54, Lipid ID=LMGP02010285, METLIN ID=40682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(9:0/9:0)[U] +5.903","Ionization mode":"+","Mass":"495.2975","Retention Time":"5.903","Score":"69.54","KEGG ID":"","MS1 Composite Spectrum":"(496.3048, 16777.95)(497.3064, 2982.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O8 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02010285"},{"Metabolite":"PE(P-16:0/22:1(13Z))","Annotations":"PE(P-16:0/22:1(13Z)) [ C43 H84 N O7 P, overall=34.54, db=34.54, METLIN ID=62167, HMP ID=HMDB11356 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(P-16:0/22:1(13Z))","Ionization mode":"+","Mass":"757.6016","Retention Time":"0.9015","Score":"34.54","KEGG ID":"","MS1 Composite Spectrum":"(780.5913, 7053.93)(775.6345, 5253.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H84 N O7 P","Frequency":"2","HMP ID":"HMDB11356","LMP ID":""},{"Metabolite":"Penciclovir","Annotations":"Penciclovir [ C10 H15 N5 O3, overall=66.45, db=66.45, CAS ID=39809-25-1, KEGG ID=C07417, METLIN ID=2651 ]","CAS Number":"39809-25-1","ChEBI ID":"","Compound Name":"Penciclovir","Ionization mode":"+","Mass":"270.1442","Retention Time":"1.1935","Score":"66.45","KEGG ID":"C07417","MS1 Composite Spectrum":"(271.1515, 20236.66)(272.1506, 2658.95)(273.1485, 1846.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pendimethalin","Annotations":"Pendimethalin [ C13 H19 N3 O4, overall=68.34, db=68.34, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ]","CAS Number":"40487-42-1","ChEBI ID":"","Compound Name":"Pendimethalin","Ionization mode":"+","Mass":"281.1384","Retention Time":"4.073","Score":"68.34","KEGG ID":"C11019","MS1 Composite Spectrum":"(304.1315, 1343.93)(282.1455, 25156.56)(283.1426, 5430.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillenic acid","Annotations":"Penicillenic acid [ C9 H12 N2 O4 S, overall=47.62, db=47.62, CAS ID=10250-99-4, KEGG ID=C11747, METLIN ID=69194 ]","CAS Number":"10250-99-4","ChEBI ID":"","Compound Name":"Penicillenic acid","Ionization mode":"+","Mass":"244.0528","Retention Time":"3.414","Score":"47.62","KEGG ID":"C11747","MS1 Composite Spectrum":"(267.041, 2733.95)(245.0608, 2501.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid +3.524","Annotations":"Penicillic acid [ C8 H10 O4, overall=41.29, db=41.29, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid +3.524","Ionization mode":"+","Mass":"170.0585","Retention Time":"3.524","Score":"41.29","KEGG ID":"C19495","MS1 Composite Spectrum":"(153.0544, 3024.55)(171.0663, 3689.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid -1.386","Annotations":"Penicillic acid [ C8 H10 O4, overall=47.51, db=47.51, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid -1.386","Ionization mode":"-","Mass":"170.0576","Retention Time":"1.386","Score":"47.51","KEGG ID":"C19495","MS1 Composite Spectrum":"(169.0473, 1321.96)(229.0719, 6782.47)(215.056, 5195.23)(216.0554, 1552.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Penicilloate","Annotations":"Penicilloate [ C20 H25 N5 O7 S, overall=65.47, db=65.47, CAS ID=, METLIN ID=1225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Penicilloate","Ionization mode":"+","Mass":"496.177","Retention Time":"1.6305001","Score":"65.47","KEGG ID":"","MS1 Composite Spectrum":"(497.1843, 91950.91)(498.1876, 18987.12)(499.1948, 6895.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 N5 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PE-NMe(O-14:0/O-14:0)","Annotations":"PE-NMe(O-14:0/O-14:0) [ C34 H72 N O6 P, overall=54.91, db=54.91, Lipid ID=LMGP02040010, METLIN ID=40770 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE-NMe(O-14:0/O-14:0)","Ionization mode":"+","Mass":"643.4883","Retention Time":"12.4805","Score":"54.91","KEGG ID":"","MS1 Composite Spectrum":"(644.4956, 12469.6)(645.497, 4266.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H72 N O6 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02040010"},{"Metabolite":"Pentacarboxyl porphyrinogen III","Annotations":"Pentacarboxyl porphyrinogen III [ C37 H40 N4 O10, overall=80.55, db=80.55, CAS ID=, METLIN ID=6401, HMP ID=HMDB01957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentacarboxyl porphyrinogen III","Ionization mode":"+","Mass":"700.2761","Retention Time":"3.7845001","Score":"80.55","KEGG ID":"","MS1 Composite Spectrum":"(701.2834, 26927.58)(702.2867, 7707.69)(703.2907, 2060.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H40 N4 O10","Frequency":"2","HMP ID":"HMDB01957","LMP ID":""},{"Metabolite":"Pergolide","Annotations":"Pergolide [ C19 H26 N2 S, overall=58.60, db=58.60, CAS ID=66104-22-1, KEGG ID=C07425, METLIN ID=1787 ]","CAS Number":"66104-22-1","ChEBI ID":"","Compound Name":"Pergolide","Ionization mode":"+","Mass":"314.1843","Retention Time":"4.0835","Score":"58.6","KEGG ID":"C07425","MS1 Composite Spectrum":"(315.1915, 9614.83)(316.1953, 2306.2)(317.1824, 2850.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pergolide +3.5974998","Annotations":"Pergolide [ C19 H26 N2 S, overall=46.95, db=46.95, CAS ID=66104-22-1, KEGG ID=C07425, METLIN ID=1787 ]","CAS Number":"66104-22-1","ChEBI ID":"","Compound Name":"Pergolide +3.5974998","Ionization mode":"+","Mass":"314.1812","Retention Time":"3.5974998","Score":"46.95","KEGG ID":"C07425","MS1 Composite Spectrum":"(337.1671, 2581.17)(315.1885, 3333.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A +4.364","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=77.94, db=77.94, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A +4.364","Ionization mode":"+","Mass":"322.1895","Retention Time":"4.364","Score":"77.94","KEGG ID":"","MS1 Composite Spectrum":"(323.1968, 20998.61)(324.1985, 5108.6)(340.2221, 1221.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A +6.462","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=78.13, db=78.13, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A +6.462","Ionization mode":"+","Mass":"344.1713","Retention Time":"6.462","Score":"78.13","KEGG ID":"","MS1 Composite Spectrum":"(345.179, 10575.9)(346.1826, 2625.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A +6.4985","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=80.71, db=80.71, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A +6.4985","Ionization mode":"+","Mass":"344.1714","Retention Time":"6.4985","Score":"80.71","KEGG ID":"","MS1 Composite Spectrum":"(345.1787, 8845.41)(346.1825, 2090.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A -6.4379997","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=68.69, db=68.69, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A -6.4379997","Ionization mode":"-","Mass":"322.1883","Retention Time":"6.4379997","Score":"68.69","KEGG ID":"","MS1 Composite Spectrum":"(321.1811, 5667.11)(322.1857, 1636.61)(367.1856, 1245.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PF-622","Annotations":"PF-622 [ C21 H22 N4 O, overall=74.60, db=74.60, CAS ID=898235-65-9, METLIN ID=64709 ]","CAS Number":"898235-65-9","ChEBI ID":"","Compound Name":"PF-622","Ionization mode":"-","Mass":"392.1864","Retention Time":"7.7854996","Score":"74.6","KEGG ID":"","MS1 Composite Spectrum":"(391.1791, 6686.11)(392.183, 1524.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C44 H73 O10 P, overall=62.46, db=62.46, Lipid ID=LMGP04010898, METLIN ID=79723 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"814.4764","Retention Time":"9.9995","Score":"62.46","KEGG ID":"","MS1 Composite Spectrum":"(815.4837, 6128.6)(816.4882, 3391.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H73 O10 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04010898"},{"Metabolite":"PG(18:2(9Z,12Z)/0:0)","Annotations":"PG(18:2(9Z,12Z)/0:0) [ C24 H45 O9 P, overall=61.53, db=61.53, Lipid ID=LMGP04050014, METLIN ID=80002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(18:2(9Z,12Z)/0:0)","Ionization mode":"-","Mass":"554.285","Retention Time":"7.7635","Score":"61.53","KEGG ID":"","MS1 Composite Spectrum":"(553.2777, 2717.0)(554.2805, 1192.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H45 O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04050014"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z))","Annotations":"PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=93.34, db=93.34, Lipid ID=LMGP04020013, METLIN ID=79824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/20:2(11Z,14Z))","Ionization mode":"-","Mass":"806.5659","Retention Time":"9.232","Score":"93.34","KEGG ID":"","MS1 Composite Spectrum":"(805.5586, 15517.09)(806.5614, 7855.47)(807.5639, 2211.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H81 O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04020013"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z)) -9.7075","Annotations":"PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=94.57, db=94.57, Lipid ID=LMGP04020013, METLIN ID=79824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/20:2(11Z,14Z)) -9.7075","Ionization mode":"-","Mass":"806.5668","Retention Time":"9.7075","Score":"94.57","KEGG ID":"","MS1 Composite Spectrum":"(805.5595, 15472.38)(806.5622, 7762.6)(807.5645, 2660.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H81 O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04020013"},{"Metabolite":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.999001","Annotations":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C42 H73 O9 P, overall=93.83, db=93.83, Lipid ID=LMGP04030022, METLIN ID=79926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.999001","Ionization mode":"-","Mass":"798.5035","Retention Time":"9.999001","Score":"93.83","KEGG ID":"","MS1 Composite Spectrum":"(797.4962, 21687.97)(798.5, 12021.32)(799.5024, 3239.46)(800.5075, 474.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H73 O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04030022"},{"Metabolite":"PG(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PG(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C46 H79 O9 P, overall=43.16, db=43.16, Lipid ID=LMGP04030089, METLIN ID=79993 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"806.5518","Retention Time":"9.880501","Score":"43.16","KEGG ID":"","MS1 Composite Spectrum":"(829.5408, 4843.21)(830.5434, 2428.14)(824.5862, 2322.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H79 O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04030089"},{"Metabolite":"PGI2-EA -9.705","Annotations":"PGI2-EA [ C22 H37 N O5, overall=49.57, db=49.57, Lipid ID=LMFA03010218, METLIN ID=74983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGI2-EA -9.705","Ionization mode":"-","Mass":"455.2871","Retention Time":"9.705","Score":"49.57","KEGG ID":"","MS1 Composite Spectrum":"(454.2798, 3208.17)(455.2805, 1366.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H37 N O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010218"},{"Metabolite":"Phe Asn","Annotations":"Phe Asn [ C13 H17 N3 O4, overall=51.84, db=51.84, METLIN ID=23916 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Asn","Ionization mode":"+","Mass":"279.1243","Retention Time":"3.1409998","Score":"51.84","KEGG ID":"","MS1 Composite Spectrum":"(280.1316, 4687.61)(281.1248, 1602.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe +3.4664998","Annotations":"Phe Phe [ C18 H20 N2 O3, overall=74.09, db=74.09, METLIN ID=23981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe +3.4664998","Ionization mode":"+","Mass":"334.128","Retention Time":"3.4664998","Score":"74.09","KEGG ID":"","MS1 Composite Spectrum":"(335.1353, 8968.15)(336.1401, 2292.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe Gln +5.7875","Annotations":"Phe Phe Gln [ C23 H28 N4 O5, overall=98.97, db=98.97, METLIN ID=23045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Gln +5.7875","Ionization mode":"+","Mass":"440.2066","Retention Time":"5.7875","Score":"98.97","KEGG ID":"","MS1 Composite Spectrum":"(441.2139, 317431.72)(442.2166, 82679.25)(443.2191, 13934.28)(444.2237, 1486.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Pro Ile","Annotations":"Phe Pro Ile [ C20 H29 N3 O4, overall=71.16, db=71.16, METLIN ID=22192 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Pro Ile","Ionization mode":"+","Mass":"375.2155","Retention Time":"5.3455","Score":"71.16","KEGG ID":"","MS1 Composite Spectrum":"(376.2231, 4548.71)(377.2247, 1430.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Pro Lys +5.836","Annotations":"Phe Pro Lys [ C20 H30 N4 O4, overall=63.10, db=63.10, METLIN ID=22173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Pro Lys +5.836","Ionization mode":"+","Mass":"390.2276","Retention Time":"5.836","Score":"63.1","KEGG ID":"","MS1 Composite Spectrum":"(391.2349, 14631.57)(392.2376, 1525.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Pro Lys -10.3965","Annotations":"Phe Pro Lys [ C20 H30 N4 O4, overall=60.93, db=60.93, METLIN ID=22173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Pro Lys -10.3965","Ionization mode":"-","Mass":"450.2503","Retention Time":"10.3965","Score":"60.93","KEGG ID":"","MS1 Composite Spectrum":"(449.243, 4149.51)(450.2468, 1334.53)(451.2395, 1612.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phenanthrene","Annotations":"Phenanthrene [ C14 H10, overall=47.54, db=47.54, CAS ID=85-01-8, KEGG ID=C11422, METLIN ID=69028 ]","CAS Number":"85-01-8","ChEBI ID":"","Compound Name":"Phenanthrene","Ionization mode":"+","Mass":"178.0785","Retention Time":"0.9345","Score":"47.54","KEGG ID":"C11422","MS1 Composite Spectrum":"(179.0916, 1330.6)(196.1122, 3008.45)(374.1915, 2249.37)(357.1701, 2401.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe-Nap-OH","Annotations":"Phe-Nap-OH [ C27 H22 N2 O6, overall=56.07, db=56.07, METLIN ID=65335 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe-Nap-OH","Ionization mode":"-","Mass":"516.1513","Retention Time":"9.707001","Score":"56.07","KEGG ID":"","MS1 Composite Spectrum":"(515.144, 1521.68)(516.1518, 898.59)(517.1557, 5809.34)(518.1576, 1713.95)(519.1539, 3286.9)(520.1563, 983.58)(521.1505, 447.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H22 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phencyclidine","Annotations":"Phencyclidine [ C17 H25 N, overall=78.21, db=78.21, CAS ID=77-10-1, KEGG ID=C07575, METLIN ID=66688 ]","CAS Number":"77-10-1","ChEBI ID":"","Compound Name":"Phencyclidine","Ionization mode":"+","Mass":"243.1984","Retention Time":"8.3525","Score":"78.21","KEGG ID":"C07575","MS1 Composite Spectrum":"(244.2057, 6546.23)(245.2091, 1672.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phenisopham +5.2065","Annotations":"Phenisopham [ C19 H22 N2 O4, overall=67.75, db=67.75, CAS ID=57375-63-0, KEGG ID=C19061, METLIN ID=72809 ]","CAS Number":"57375-63-0","ChEBI ID":"","Compound Name":"Phenisopham +5.2065","Ionization mode":"+","Mass":"342.1581","Retention Time":"5.2065","Score":"67.75","KEGG ID":"C19061","MS1 Composite Spectrum":"(343.1654, 5820.51)(344.1681, 1962.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phenmedipham -4.6435003","Annotations":"Phenmedipham [ C16 H16 N2 O4, overall=84.70, db=84.70, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ]","CAS Number":"13684-63-4","ChEBI ID":"","Compound Name":"Phenmedipham -4.6435003","Ionization mode":"-","Mass":"300.1104","Retention Time":"4.6435003","Score":"84.7","KEGG ID":"C18420","MS1 Composite Spectrum":"(299.1031, 13379.33)(300.1067, 2345.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phosphodimethylethanolamine","Annotations":"Phosphodimethylethanolamine [ C4 H12 N O4 P, overall=61.22, db=61.22, CAS ID=, KEGG ID=C13482, METLIN ID=63348 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phosphodimethylethanolamine","Ionization mode":"+","Mass":"169.0499","Retention Time":"1.3985","Score":"61.22","KEGG ID":"C13482","MS1 Composite Spectrum":"(170.0565, 5205.61)(187.0838, 55855.13)(188.0924, 12478.53)(189.0884, 3301.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H12 N O4 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyatorvastatin","Annotations":"p-Hydroxyatorvastatin [ C33 H35 F N2 O6, overall=65.45, db=65.45, CAS ID=214217-88-6, METLIN ID=1138 ]","CAS Number":"214217-88-6","ChEBI ID":"","Compound Name":"p-Hydroxyatorvastatin","Ionization mode":"-","Mass":"620.2511","Retention Time":"3.25","Score":"65.45","KEGG ID":"","MS1 Composite Spectrum":"(619.2438, 10824.63)(620.2478, 3290.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H35 F N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxydextroamphetamine","Annotations":"p-Hydroxydextroamphetamine [ C9 H13 N O, overall=68.62, db=68.62, CAS ID=103-86-6, METLIN ID=1962 ]","CAS Number":"103-86-6","ChEBI ID":"","Compound Name":"p-Hydroxydextroamphetamine","Ionization mode":"+","Mass":"151.1001","Retention Time":"4.045","Score":"68.62","KEGG ID":"","MS1 Composite Spectrum":"(152.1077, 10343.77)(153.1089, 1816.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxydextroamphetamine +1.6225","Annotations":"p-Hydroxydextroamphetamine [ C9 H13 N O, overall=59.51, db=59.51, CAS ID=103-86-6, METLIN ID=1962 ]","CAS Number":"103-86-6","ChEBI ID":"","Compound Name":"p-Hydroxydextroamphetamine +1.6225","Ionization mode":"+","Mass":"151.1","Retention Time":"1.6225","Score":"59.51","KEGG ID":"","MS1 Composite Spectrum":"(152.1076, 10457.54)(153.1081, 2248.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxymexiletine","Annotations":"p-Hydroxymexiletine [ C11 H17 N O2, overall=80.48, db=80.48, CAS ID=53566-99-7, METLIN ID=1263 ]","CAS Number":"53566-99-7","ChEBI ID":"","Compound Name":"p-Hydroxymexiletine","Ionization mode":"+","Mass":"195.1264","Retention Time":"1.623","Score":"80.48","KEGG ID":"","MS1 Composite Spectrum":"(196.1337, 19909.12)(197.1353, 3077.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxynorpseudoephedrine","Annotations":"p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=86.47, db=86.47, CAS ID=552-85-2, METLIN ID=2017 ]","CAS Number":"552-85-2","ChEBI ID":"","Compound Name":"p-Hydroxynorpseudoephedrine","Ionization mode":"+","Mass":"184.1215","Retention Time":"3.9075","Score":"86.47","KEGG ID":"","MS1 Composite Spectrum":"(185.1288, 19529.55)(186.1321, 2257.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxytriamterene","Annotations":"p-Hydroxytriamterene [ C12 H11 N7 O, overall=47.55, db=47.55, CAS ID=1226-52-4, METLIN ID=2909 ]","CAS Number":"1226-52-4","ChEBI ID":"","Compound Name":"p-Hydroxytriamterene","Ionization mode":"+","Mass":"269.1007","Retention Time":"1.6259999","Score":"47.55","KEGG ID":"","MS1 Composite Spectrum":"(270.1019, 2756.92)(287.1362, 3646.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N7 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phyllalbine +3.672","Annotations":"Phyllalbine [ C16 H21 N O4, overall=80.68, db=80.68, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ]","CAS Number":"4540-25-4","ChEBI ID":"","Compound Name":"Phyllalbine +3.672","Ionization mode":"+","Mass":"291.1475","Retention Time":"3.672","Score":"80.68","KEGG ID":"C10863","MS1 Composite Spectrum":"(292.1548, 18395.93)(293.1558, 3420.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phytophthora mating hormone alpha1","Annotations":"Phytophthora mating hormone alpha1 [ C20 H40 O4, overall=47.38, db=47.38, METLIN ID=53582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phytophthora mating hormone alpha1","Ionization mode":"+","Mass":"344.2921","Retention Time":"13.4285","Score":"47.38","KEGG ID":"","MS1 Composite Spectrum":"(367.2816, 3540.11)(345.2986, 1910.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H40 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phytosphingosine","Annotations":"Phytosphingosine [ C18 H39 N O3, overall=76.71, db=76.71, Lipid ID=LMSP01030001, CAS ID=554-62-1, KEGG ID=C12144, METLIN ID=7066, HMP ID=HMDB04610 ]","CAS Number":"554-62-1","ChEBI ID":"","Compound Name":"Phytosphingosine","Ionization mode":"+","Mass":"317.2929","Retention Time":"12.191","Score":"76.71","KEGG ID":"C12144","MS1 Composite Spectrum":"(318.3002, 13210.68)(319.3027, 3535.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 N O3","Frequency":"2","HMP ID":"HMDB04610","LMP ID":"LMSP01030001"},{"Metabolite":"Phytosphingosine +10.8575","Annotations":"Phytosphingosine [ C18 H39 N O3, overall=44.82, db=44.82, Lipid ID=LMSP01030001, CAS ID=554-62-1, KEGG ID=C12144, METLIN ID=7066, HMP ID=HMDB04610 ]","CAS Number":"554-62-1","ChEBI ID":"","Compound Name":"Phytosphingosine +10.8575","Ionization mode":"+","Mass":"300.2657","Retention Time":"10.8575","Score":"44.82","KEGG ID":"C12144","MS1 Composite Spectrum":"(323.255, 2057.05)(318.3012, 2407.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 N O3","Frequency":"2","HMP ID":"HMDB04610","LMP ID":"LMSP01030001"},{"Metabolite":"Phytyl phosphate","Annotations":"Phytyl phosphate [ C20 H41 O4 P, overall=62.68, db=62.68, METLIN ID=53576 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phytyl phosphate","Ionization mode":"-","Mass":"436.2982","Retention Time":"9.707001","Score":"62.68","KEGG ID":"","MS1 Composite Spectrum":"(435.291, 2803.02)(436.2944, 690.46)(437.2898, 2130.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 O4 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C41 H69 O13 P, overall=61.27, db=61.27, Lipid ID=LMGP06010031, METLIN ID=80053 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"400.2239","Retention Time":"7.8225","Score":"61.27","KEGG ID":"","MS1 Composite Spectrum":"(401.2298, 2067.01)(801.4557, 3494.01)(802.4568, 1879.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H69 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010031"},{"Metabolite":"PI(13:0/21:0)","Annotations":"PI(13:0/21:0) [ C43 H83 O13 P, overall=89.88, db=89.88, Lipid ID=LMGP06010904, METLIN ID=80926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(13:0/21:0)","Ionization mode":"-","Mass":"838.5564","Retention Time":"7.183","Score":"89.88","KEGG ID":"","MS1 Composite Spectrum":"(837.5492, 5424.48)(838.5516, 2985.94)(839.5563, 1129.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"PI(14:0/18:3(9Z,12Z,15Z))","Annotations":"PI(14:0/18:3(9Z,12Z,15Z)) [ C41 H73 O13 P, overall=58.99, db=58.99, Lipid ID=LMGP06010898, METLIN ID=80920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(14:0/18:3(9Z,12Z,15Z))","Ionization mode":"-","Mass":"804.4768","Retention Time":"8.0655","Score":"58.99","KEGG ID":"","MS1 Composite Spectrum":"(803.4695, 2867.78)(804.4735, 1574.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H73 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010898"},{"Metabolite":"PI(16:0/18:2(9Z,12Z))","Annotations":"PI(16:0/18:2(9Z,12Z)) [ C43 H79 O13 P, overall=93.11, db=93.11, Lipid ID=LMGP06010959, METLIN ID=80981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(16:0/18:2(9Z,12Z))","Ionization mode":"-","Mass":"834.5248","Retention Time":"8.3965","Score":"93.11","KEGG ID":"","MS1 Composite Spectrum":"(833.5175, 8476.58)(834.5215, 4493.44)(835.5244, 1584.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H79 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010959"},{"Metabolite":"PI(17:0/22:1(11Z))","Annotations":"PI(17:0/22:1(11Z)) [ C48 H91 O13 P, overall=64.29, db=64.29, Lipid ID=LMGP06010213, METLIN ID=80235 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(17:0/22:1(11Z))","Ionization mode":"-","Mass":"906.6227","Retention Time":"13.7185","Score":"64.29","KEGG ID":"","MS1 Composite Spectrum":"(905.6154, 1462.21)(906.6196, 1451.44)(907.6169, 971.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H91 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010213"},{"Metabolite":"PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) -10.566","Annotations":"PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) [ C48 H81 O13 P, overall=37.30, db=37.30, Lipid ID=LMGP06010274, METLIN ID=80296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) -10.566","Ionization mode":"-","Mass":"942.541","Retention Time":"10.566","Score":"37.3","KEGG ID":"","MS1 Composite Spectrum":"(941.5337, 2852.21)(942.5365, 1470.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H81 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010274"},{"Metabolite":"PI(18:0/16:1(9Z))","Annotations":"PI(18:0/16:1(9Z)) [ C43 H81 O13 P, overall=64.65, db=64.65, Lipid ID=LMGP06010857, METLIN ID=80879 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(18:0/16:1(9Z))","Ionization mode":"+","Mass":"836.5404","Retention Time":"7.7915","Score":"64.65","KEGG ID":"","MS1 Composite Spectrum":"(837.5486, 10040.56)(838.552, 5100.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H81 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010857"},{"Metabolite":"PI(19:1(9Z)/15:1(9Z))","Annotations":"PI(19:1(9Z)/15:1(9Z)) [ C43 H79 O13 P, overall=75.23, db=75.23, Lipid ID=LMGP06010453, METLIN ID=80475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(19:1(9Z)/15:1(9Z))","Ionization mode":"-","Mass":"880.5357","Retention Time":"7.86","Score":"75.23","KEGG ID":"","MS1 Composite Spectrum":"(879.5284, 7296.54)(880.5308, 3984.25)(881.533, 1726.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H79 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010453"},{"Metabolite":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/12:0)","Annotations":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/12:0) [ C41 H69 O13 P, overall=93.82, db=93.82, Lipid ID=LMGP06010617, METLIN ID=80639 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/12:0)","Ionization mode":"+","Mass":"800.4467","Retention Time":"7.848","Score":"93.82","KEGG ID":"","MS1 Composite Spectrum":"(801.4539, 8963.75)(802.4568, 4462.1)(803.4596, 1469.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H69 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010617"},{"Metabolite":"PI(P-16:0/0:0) -9.1105","Annotations":"PI(P-16:0/0:0) [ C25 H49 O11 P, overall=90.06, db=90.06, Lipid ID=LMGP06070003, METLIN ID=81203 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-16:0/0:0) -9.1105","Ionization mode":"-","Mass":"616.3217","Retention Time":"9.1105","Score":"90.06","KEGG ID":"","MS1 Composite Spectrum":"(615.3144, 10424.71)(616.3181, 4015.02)(617.3208, 763.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H49 O11 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06070003"},{"Metabolite":"PI(P-18:0/17:2(9Z,12Z))","Annotations":"PI(P-18:0/17:2(9Z,12Z)) [ C44 H81 O12 P, overall=81.85, db=81.85, Lipid ID=LMGP06030039, METLIN ID=81116 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-18:0/17:2(9Z,12Z))","Ionization mode":"+","Mass":"854.5302","Retention Time":"7.7799997","Score":"81.85","KEGG ID":"","MS1 Composite Spectrum":"(855.5375, 13694.92)(856.5397, 8525.33)(857.5409, 3444.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H81 O12 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06030039"},{"Metabolite":"PI(P-18:0/17:2(9Z,12Z)) +10.6115","Annotations":"PI(P-18:0/17:2(9Z,12Z)) [ C44 H81 O12 P, overall=38.83, db=38.83, Lipid ID=LMGP06030039, METLIN ID=81116 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-18:0/17:2(9Z,12Z)) +10.6115","Ionization mode":"+","Mass":"849.5745","Retention Time":"10.6115","Score":"38.83","KEGG ID":"","MS1 Composite Spectrum":"(832.5682, 1961.35)(850.5834, 2462.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H81 O12 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06030039"},{"Metabolite":"PI(P-20:0/17:2(9Z,12Z))","Annotations":"PI(P-20:0/17:2(9Z,12Z)) [ C46 H85 O12 P, overall=51.04, db=51.04, Lipid ID=LMGP06030067, METLIN ID=81144 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-20:0/17:2(9Z,12Z))","Ionization mode":"+","Mass":"882.5639","Retention Time":"7.7784996","Score":"51.04","KEGG ID":"","MS1 Composite Spectrum":"(883.5712, 5813.13)(884.5718, 3332.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H85 O12 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06030067"},{"Metabolite":"PI-103","Annotations":"PI-103 [ C19 H16 N4 O3, overall=80.43, db=80.43, CAS ID=371935-74-9, METLIN ID=64668 ]","CAS Number":"371935-74-9","ChEBI ID":"","Compound Name":"PI-103","Ionization mode":"-","Mass":"348.1232","Retention Time":"5.0235","Score":"80.43","KEGG ID":"","MS1 Composite Spectrum":"(347.1159, 7089.16)(348.1193, 1330.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pinacidil-N-Oxide","Annotations":"Pinacidil-N-Oxide [ C13 H19 N5 O, overall=66.14, db=66.14, CAS ID=83285-82-9, METLIN ID=1942 ]","CAS Number":"83285-82-9","ChEBI ID":"","Compound Name":"Pinacidil-N-Oxide","Ionization mode":"+","Mass":"261.1582","Retention Time":"5.325","Score":"66.14","KEGG ID":"","MS1 Composite Spectrum":"(262.1655, 5119.8)(263.1699, 1359.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pinacidil-N-Oxide +6.5625","Annotations":"Pinacidil-N-Oxide [ C13 H19 N5 O, overall=55.37, db=55.37, CAS ID=83285-82-9, METLIN ID=1942 ]","CAS Number":"83285-82-9","ChEBI ID":"","Compound Name":"Pinacidil-N-Oxide +6.5625","Ionization mode":"+","Mass":"261.1575","Retention Time":"6.5625","Score":"55.37","KEGG ID":"","MS1 Composite Spectrum":"(262.1648, 5551.38)(263.1678, 1860.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PIP(16:1(9Z)/18:0) -10.0","Annotations":"PIP(16:1(9Z)/18:0) [ C41 H78 O16 P2, overall=77.84, db=77.84, KEGG ID=C00626, METLIN ID=61322, HMP ID=HMDB09940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PIP(16:1(9Z)/18:0) -10.0","Ionization mode":"-","Mass":"934.478","Retention Time":"10","Score":"77.84","KEGG ID":"C00626","MS1 Composite Spectrum":"(933.4708, 2911.79)(934.4739, 1554.49)(935.4793, 639.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H78 O16 P2","Frequency":"2","HMP ID":"HMDB09940","LMP ID":""},{"Metabolite":"Piperideine","Annotations":"Piperideine [ C5 H9 N, overall=47.61, db=47.61, CAS ID=, KEGG ID=C06181, METLIN ID=63458 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Piperideine","Ionization mode":"+","Mass":"101.0841","Retention Time":"1.368","Score":"47.61","KEGG ID":"C06181","MS1 Composite Spectrum":"(84.0808, 6382.7)(102.0913, 6067.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Piperideine +1.088","Annotations":"Piperideine [ C5 H9 N, overall=87.17, db=87.17, CAS ID=, KEGG ID=C06181, METLIN ID=63458 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Piperideine +1.088","Ionization mode":"+","Mass":"83.0736","Retention Time":"1.088","Score":"87.17","KEGG ID":"C06181","MS1 Composite Spectrum":"(84.0809, 76815.96)(85.0847, 4631.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +1.9324999","Annotations":"Piperidine [ C5 H11 N, overall=87.42, db=87.42, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +1.9324999","Ionization mode":"+","Mass":"85.0893","Retention Time":"1.9324999","Score":"87.42","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0966, 38931.23)(87.1002, 2253.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +3.006","Annotations":"Piperidine [ C5 H11 N, overall=47.50, db=47.50, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +3.006","Ionization mode":"+","Mass":"85.0891","Retention Time":"3.006","Score":"47.5","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0963, 15407.26)(103.1228, 2344.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Piretanide glucuronide","Annotations":"Piretanide glucuronide [ C23 H26 N2 O11 S, overall=42.95, db=42.95, CAS ID=102623-20-1, METLIN ID=1980 ]","CAS Number":"102623-20-1","ChEBI ID":"","Compound Name":"Piretanide glucuronide","Ionization mode":"+","Mass":"555.1487","Retention Time":"3.494","Score":"42.95","KEGG ID":"","MS1 Composite Spectrum":"(556.155, 5764.72)(557.1604, 1309.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 N2 O11 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide +1.3770001","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=49.62, db=49.62, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide +1.3770001","Ionization mode":"+","Mass":"209.1061","Retention Time":"1.3770001","Score":"49.62","KEGG ID":"C14262","MS1 Composite Spectrum":"(210.1134, 8624.86)(211.1122, 3583.74)(227.1399, 7832.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide +5.837","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=73.62, db=73.62, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide +5.837","Ionization mode":"+","Mass":"209.106","Retention Time":"5.837","Score":"73.62","KEGG ID":"C14262","MS1 Composite Spectrum":"(232.0952, 8729.66)(233.1007, 1316.9)(210.1133, 49650.45)(211.1192, 5160.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Platydesmine +4.4875","Annotations":"Platydesmine [ C15 H17 N O3, overall=81.70, db=81.70, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ]","CAS Number":"2824-86-4","ChEBI ID":"","Compound Name":"Platydesmine +4.4875","Ionization mode":"+","Mass":"276.1476","Retention Time":"4.4875","Score":"81.7","KEGG ID":"C16721","MS1 Composite Spectrum":"(277.1549, 19988.11)(278.1579, 4321.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pongamoside A","Annotations":"Pongamoside A [ C23 H20 O9, overall=75.12, db=75.12, Lipid ID=LMPK12110010, METLIN ID=48446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pongamoside A","Ionization mode":"-","Mass":"440.1121","Retention Time":"6.924","Score":"75.12","KEGG ID":"","MS1 Composite Spectrum":"(439.1049, 4467.88)(440.109, 1138.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H20 O9","Frequency":"2","HMP ID":"","LMP ID":"LMPK12110010"},{"Metabolite":"p-Phenetidine -5.7875","Annotations":"p-Phenetidine [ C8 H11 N O, overall=47.57, db=47.57, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine -5.7875","Ionization mode":"-","Mass":"137.084","Retention Time":"5.7875","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(319.1671, 984.93)(136.0767, 4161.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Practolol","Annotations":"Practolol [ C14 H22 N2 O3, overall=96.14, db=96.14, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ]","CAS Number":"6673-35-4","ChEBI ID":"","Compound Name":"Practolol","Ionization mode":"+","Mass":"266.1633","Retention Time":"3.736","Score":"96.14","KEGG ID":"C11696","MS1 Composite Spectrum":"(267.1707, 43122.07)(268.1742, 7632.12)(269.1754, 2065.88)(284.1964, 6202.52)(285.1886, 1799.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Practolol +3.7315001","Annotations":"Practolol [ C14 H22 N2 O3, overall=70.99, db=70.99, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ]","CAS Number":"6673-35-4","ChEBI ID":"","Compound Name":"Practolol +3.7315001","Ionization mode":"+","Mass":"283.1902","Retention Time":"3.7315001","Score":"70.99","KEGG ID":"C11696","MS1 Composite Spectrum":"(284.1975, 8475.44)(285.1945, 1812.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Praziquantel","Annotations":"Praziquantel [ C19 H24 N2 O2, overall=71.76, db=71.76, CAS ID=55268-74-1, KEGG ID=C07367, METLIN ID=2059 ]","CAS Number":"55268-74-1","ChEBI ID":"","Compound Name":"Praziquantel","Ionization mode":"+","Mass":"312.1843","Retention Time":"6.6505","Score":"71.76","KEGG ID":"C07367","MS1 Composite Spectrum":"(313.1916, 9420.71)(314.1956, 2821.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Praziquantel +4.49","Annotations":"Praziquantel [ C19 H24 N2 O2, overall=64.34, db=64.34, CAS ID=55268-74-1, KEGG ID=C07367, METLIN ID=2059 ]","CAS Number":"55268-74-1","ChEBI ID":"","Compound Name":"Praziquantel +4.49","Ionization mode":"+","Mass":"334.1641","Retention Time":"4.49","Score":"64.34","KEGG ID":"C07367","MS1 Composite Spectrum":"(335.1714, 7481.82)(336.1748, 2350.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Arg Pro +10.6165","Annotations":"Pro Arg Pro [ C16 H28 N6 O4, overall=68.94, db=68.94, METLIN ID=17240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Arg Pro +10.6165","Ionization mode":"+","Mass":"368.2172","Retention Time":"10.6165","Score":"68.94","KEGG ID":"","MS1 Composite Spectrum":"(369.2245, 3599.22)(370.2276, 1427.05)(371.2275, 1480.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Gln Pro","Annotations":"Pro Gln Pro [ C15 H24 N4 O5, overall=66.47, db=66.47, METLIN ID=17361 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gln Pro","Ionization mode":"+","Mass":"340.1754","Retention Time":"3.964","Score":"66.47","KEGG ID":"","MS1 Composite Spectrum":"(341.1826, 5265.27)(342.1824, 1514.62)(343.1839, 650.15)(358.2072, 2712.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Gly Ile","Annotations":"Pro Gly Ile [ C13 H23 N3 O4, overall=80.13, db=80.13, METLIN ID=21068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gly Ile","Ionization mode":"+","Mass":"285.1691","Retention Time":"3.5279999","Score":"80.13","KEGG ID":"","MS1 Composite Spectrum":"(308.156, 2917.3)(286.1769, 11713.11)(287.1774, 1810.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Gly Pro +3.5110002","Annotations":"Pro Gly Pro [ C12 H19 N3 O4, overall=47.61, db=47.61, METLIN ID=20843 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gly Pro +3.5110002","Ionization mode":"+","Mass":"269.1387","Retention Time":"3.5110002","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(292.1295, 2046.01)(270.1455, 4893.21)(271.1408, 1542.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Arg","Annotations":"Pro Pro Arg [ C16 H28 N6 O4, overall=55.86, db=55.86, METLIN ID=21182 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Arg","Ionization mode":"+","Mass":"368.2164","Retention Time":"9.2305","Score":"55.86","KEGG ID":"","MS1 Composite Spectrum":"(369.2237, 4926.04)(370.2284, 3230.63)(386.2541, 2189.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Asn","Annotations":"Pro Pro Asn [ C14 H22 N4 O5, overall=61.80, db=61.80, METLIN ID=22094 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Asn","Ionization mode":"+","Mass":"326.1595","Retention Time":"1.39","Score":"61.8","KEGG ID":"","MS1 Composite Spectrum":"(327.1668, 17771.82)(328.1625, 3894.08)(329.1725, 4141.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Met","Annotations":"Pro Pro Met [ C15 H25 N3 O4 S, overall=24.94, db=24.94, METLIN ID=21347 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Met","Ionization mode":"+","Mass":"343.1532","Retention Time":"1.3935","Score":"24.94","KEGG ID":"","MS1 Composite Spectrum":"(326.1552, 1635.21)(366.1417, 2200.17)(344.1607, 3281.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Asn +3.6245","Annotations":"Pro Val Asn [ C14 H24 N4 O5, overall=68.83, db=68.83, METLIN ID=22067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Asn +3.6245","Ionization mode":"+","Mass":"328.1753","Retention Time":"3.6245","Score":"68.83","KEGG ID":"","MS1 Composite Spectrum":"(351.1654, 2057.94)(329.1821, 5171.3)(330.1825, 1284.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Asp","Annotations":"Pro Val Asp [ C14 H23 N3 O6, overall=77.84, db=77.84, METLIN ID=16421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Asp","Ionization mode":"+","Mass":"329.1596","Retention Time":"3.711","Score":"77.84","KEGG ID":"","MS1 Composite Spectrum":"(352.149, 8951.78)(353.1514, 1647.65)(330.1668, 11961.72)(331.1716, 2156.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Procaterol","Annotations":"Procaterol [ C16 H22 N2 O3, overall=80.25, db=80.25, CAS ID=59828-07-8, METLIN ID=44346 ]","CAS Number":"59828-07-8","ChEBI ID":"","Compound Name":"Procaterol","Ionization mode":"+","Mass":"290.1636","Retention Time":"3.7335","Score":"80.25","KEGG ID":"","MS1 Composite Spectrum":"(291.1709, 13012.94)(292.1726, 2833.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Prohydrojasmon +9.028","Annotations":"Prohydrojasmon [ C15 H26 O3, overall=47.30, db=47.30, CAS ID=178602-66-9, KEGG ID=C18538, METLIN ID=72344 ]","CAS Number":"178602-66-9","ChEBI ID":"","Compound Name":"Prohydrojasmon +9.028","Ionization mode":"+","Mass":"254.1883","Retention Time":"9.028","Score":"47.3","KEGG ID":"C18538","MS1 Composite Spectrum":"(255.1946, 1627.22)(272.2223, 4338.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Promacyl -7.6215","Annotations":"Promacyl [ C16 H23 N O3, overall=84.51, db=84.51, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ]","CAS Number":"34264-24-9","ChEBI ID":"","Compound Name":"Promacyl -7.6215","Ionization mode":"-","Mass":"277.1671","Retention Time":"7.6215","Score":"84.51","KEGG ID":"C18955","MS1 Composite Spectrum":"(276.1598, 25783.69)(277.1632, 4761.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propane-1,2-diol 1-phosphate","Annotations":"Propane-1,2-diol 1-phosphate [ C3 H9 O5 P, overall=35.77, db=35.77, KEGG ID=C03894, METLIN ID=66074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Propane-1,2-diol 1-phosphate","Ionization mode":"-","Mass":"156.0199","Retention Time":"0.9635","Score":"35.77","KEGG ID":"C03894","MS1 Composite Spectrum":"(357.0361, 1960.13)(155.0103, 2041.16)(201.0185, 11560.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H9 O5 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propham +7.3615","Annotations":"Propham [ C10 H13 N O2, overall=91.17, db=91.17, CAS ID=122-42-9, KEGG ID=C18887, METLIN ID=72648 ]","CAS Number":"122-42-9","ChEBI ID":"","Compound Name":"Propham +7.3615","Ionization mode":"+","Mass":"179.0953","Retention Time":"7.3615","Score":"91.17","KEGG ID":"C18887","MS1 Composite Spectrum":"(180.1026, 85780.53)(181.1074, 8955.99)(182.1106, 1454.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +4.3094997","Annotations":"Propoxur [ C11 H15 N O3, overall=37.72, db=37.72, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +4.3094997","Ionization mode":"+","Mass":"227.1172","Retention Time":"4.3094997","Score":"37.72","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.114, 6373.89)(228.1258, 5279.08)(229.1205, 1620.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propyzamide","Annotations":"Propyzamide [ C12 H11 Cl2 N O, overall=43.69, db=43.69, CAS ID=23950-58-5, KEGG ID=C14333, METLIN ID=69973 ]","CAS Number":"23950-58-5","ChEBI ID":"","Compound Name":"Propyzamide","Ionization mode":"+","Mass":"290.0599","Retention Time":"0.9585","Score":"43.69","KEGG ID":"C14333","MS1 Composite Spectrum":"(273.0566, 30197.37)(291.0672, 6163.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 Cl2 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Proscillaridin A -6.9135","Annotations":"Proscillaridin A [ C30 H42 O8, overall=64.92, db=64.92, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -6.9135","Ionization mode":"-","Mass":"530.2898","Retention Time":"6.9135","Score":"64.92","KEGG ID":"C12816","MS1 Composite Spectrum":"(529.2825, 2807.91)(530.2844, 1151.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"2","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"protoporphyrin IX +1.618","Annotations":"protoporphyrin IX [ C34 H36 N4 O4, overall=63.68, db=63.68, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ]","CAS Number":"553-12-8","ChEBI ID":"","Compound Name":"protoporphyrin IX +1.618","Ionization mode":"+","Mass":"586.2577","Retention Time":"1.618","Score":"63.68","KEGG ID":"C02191","MS1 Composite Spectrum":"(587.265, 21057.55)(588.2694, 5845.42)(589.2752, 2956.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H36 N4 O4","Frequency":"2","HMP ID":"HMDB00241","LMP ID":""},{"Metabolite":"PS(18:1(9Z)/0:0)","Annotations":"PS(18:1(9Z)/0:0) [ C24 H46 N O9 P, overall=68.33, db=68.33, Lipid ID=LMGP03050001, METLIN ID=40829 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:1(9Z)/0:0)","Ionization mode":"-","Mass":"569.3006","Retention Time":"6.8059998","Score":"68.33","KEGG ID":"","MS1 Composite Spectrum":"(568.2933, 7464.29)(569.298, 2352.68)(570.299, 764.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H46 N O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03050001"},{"Metabolite":"PS(18:1(9Z)/0:0) -7.6295","Annotations":"PS(18:1(9Z)/0:0) [ C24 H46 N O9 P, overall=53.05, db=53.05, Lipid ID=LMGP03050001, METLIN ID=40829 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:1(9Z)/0:0) -7.6295","Ionization mode":"-","Mass":"569.3002","Retention Time":"7.6295","Score":"53.05","KEGG ID":"","MS1 Composite Spectrum":"(568.2929, 4327.92)(569.2967, 1430.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H46 N O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03050001"},{"Metabolite":"PS(19:0/0:0) +5.918","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=62.55, db=62.55, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0) +5.918","Ionization mode":"+","Mass":"539.3244","Retention Time":"5.918","Score":"62.55","KEGG ID":"","MS1 Composite Spectrum":"(540.3317, 385250.25)(541.3372, 170249.11)(542.3403, 21591.09)(543.3386, 731.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03050028"},{"Metabolite":"PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C47 H80 N O10 P, overall=94.56, db=94.56, Lipid ID=LMGP03010479, METLIN ID=78143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"435.7675","Retention Time":"6.1800003","Score":"94.56","KEGG ID":"","MS1 Composite Spectrum":"(436.7755, 3665.05)(872.5418, 15420.23)(873.5446, 6891.84)(874.5472, 2362.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 N O10 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03010479"},{"Metabolite":"PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C47 H78 N O10 P, overall=58.81, db=58.81, Lipid ID=LMGP03010510, METLIN ID=78174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"869.5209","Retention Time":"6.645","Score":"58.81","KEGG ID":"","MS1 Composite Spectrum":"(870.5281, 4828.76)(871.5316, 2326.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H78 N O10 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03010510"},{"Metabolite":"PS(22:0/22:0) +14.582001","Annotations":"PS(22:0/22:0) [ C50 H98 N O10 P, overall=46.66, db=46.66, Lipid ID=LMGP03010943, METLIN ID=78607 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:0/22:0) +14.582001","Ionization mode":"+","Mass":"903.6863","Retention Time":"14.582001","Score":"46.66","KEGG ID":"","MS1 Composite Spectrum":"(904.6952, 2227.29)(905.7025, 1541.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H98 N O10 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03010943"},{"Metabolite":"PS(22:2(13Z,16Z)/0:0) +12.328","Annotations":"PS(22:2(13Z,16Z)/0:0) [ C28 H52 N O9 P, overall=73.69, db=73.69, Lipid ID=LMGP03050024, METLIN ID=78851 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:2(13Z,16Z)/0:0) +12.328","Ionization mode":"+","Mass":"577.3386","Retention Time":"12.328","Score":"73.69","KEGG ID":"","MS1 Composite Spectrum":"(595.3725, 8744.67)(596.3745, 3082.31)(1172.7085, 1318.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H52 N O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03050024"},{"Metabolite":"PS(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))","Annotations":"PS(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)) [ C42 H72 N O10 P, overall=28.27, db=28.27, Lipid ID=LMGP03010790, METLIN ID=78454 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))","Ionization mode":"+","Mass":"781.485","Retention Time":"0.90250003","Score":"28.27","KEGG ID":"","MS1 Composite Spectrum":"(804.474, 7270.14)(799.5192, 3643.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H72 N O10 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03010790"},{"Metabolite":"Pseudolycorine","Annotations":"Pseudolycorine [ C16 H19 N O4, overall=50.96, db=50.96, CAS ID=29429-03-6, KEGG ID=C12187, METLIN ID=69354 ]","CAS Number":"29429-03-6","ChEBI ID":"","Compound Name":"Pseudolycorine","Ionization mode":"+","Mass":"289.1316","Retention Time":"3.8815","Score":"50.96","KEGG ID":"C12187","MS1 Composite Spectrum":"(290.1396, 9166.18)(291.1392, 4478.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudouridine -1.331","Annotations":"Pseudouridine [ C9 H12 N2 O6, overall=76.42, db=76.42, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ]","CAS Number":"1445-07-4","ChEBI ID":"","Compound Name":"Pseudouridine -1.331","Ionization mode":"-","Mass":"244.0684","Retention Time":"1.331","Score":"76.42","KEGG ID":"C02067","MS1 Composite Spectrum":"(243.0616, 5801.97)(244.0743, 679.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O6","Frequency":"2","HMP ID":"HMDB00767","LMP ID":""},{"Metabolite":"Pyriculol","Annotations":"Pyriculol [ C14 H16 O4, overall=81.30, db=81.30, CAS ID=24868-59-5, KEGG ID=C16788, METLIN ID=71342 ]","CAS Number":"24868-59-5","ChEBI ID":"","Compound Name":"Pyriculol","Ionization mode":"+","Mass":"270.0859","Retention Time":"0.98","Score":"81.3","KEGG ID":"C16788","MS1 Composite Spectrum":"(271.0931, 16795.23)(272.098, 2525.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pyridine","Annotations":"Pyridine [ C5 H5 N, overall=24.04, db=24.04, CAS ID=110-86-1, KEGG ID=C00747, METLIN ID=5877, HMP ID=HMDB00926 ]","CAS Number":"110-86-1","ChEBI ID":"","Compound Name":"Pyridine","Ionization mode":"+","Mass":"79.0415","Retention Time":"3.103","Score":"24.04","KEGG ID":"C00747","MS1 Composite Spectrum":"(181.0716, 3160.38)(97.0755, 2858.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N","Frequency":"2","HMP ID":"HMDB00926","LMP ID":""},{"Metabolite":"Pyrimethanil","Annotations":"Pyrimethanil [ C12 H13 N3, overall=65.24, db=65.24, CAS ID=53112-28-0, KEGG ID=C11180, METLIN ID=68896 ]","CAS Number":"53112-28-0","ChEBI ID":"","Compound Name":"Pyrimethanil","Ionization mode":"+","Mass":"221.095","Retention Time":"1.1985","Score":"65.24","KEGG ID":"C11180","MS1 Composite Spectrum":"(222.1013, 6745.56)(223.1032, 1628.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Queuine","Annotations":"Queuine [ C12 H15 N5 O3, overall=77.71, db=77.71, CAS ID=72496-59-4, KEGG ID=C01449, METLIN ID=65597 ]","CAS Number":"72496-59-4","ChEBI ID":"","Compound Name":"Queuine","Ionization mode":"+","Mass":"295.127","Retention Time":"0.971","Score":"77.71","KEGG ID":"C01449","MS1 Composite Spectrum":"(278.1237, 30859.58)(279.1294, 4942.13)(296.1343, 5727.02)(297.1408, 2891.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Queuine +1.0025","Annotations":"Queuine [ C12 H15 N5 O3, overall=53.98, db=53.98, CAS ID=72496-59-4, KEGG ID=C01449, METLIN ID=65597 ]","CAS Number":"72496-59-4","ChEBI ID":"","Compound Name":"Queuine +1.0025","Ionization mode":"+","Mass":"277.1175","Retention Time":"1.0025","Score":"53.98","KEGG ID":"C01449","MS1 Composite Spectrum":"(260.1124, 3805.4)(261.1129, 2441.18)(262.1076, 2419.59)(278.1248, 8615.68)(279.1245, 2703.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Randainol","Annotations":"Randainol [ C18 H18 O3, overall=72.65, db=72.65, CAS ID=93753-25-4, KEGG ID=C10878, METLIN ID=68649 ]","CAS Number":"93753-25-4","ChEBI ID":"","Compound Name":"Randainol","Ionization mode":"+","Mass":"282.1238","Retention Time":"3.7399998","Score":"72.65","KEGG ID":"C10878","MS1 Composite Spectrum":"(283.1311, 6842.74)(284.1408, 1159.78)(300.1563, 5092.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Red chlorophyll catabolite +9.1275","Annotations":"Red chlorophyll catabolite [ C35 H38 N4 O7, overall=65.45, db=65.45, CAS ID=, KEGG ID=C18022, METLIN ID=63971 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Red chlorophyll catabolite +9.1275","Ionization mode":"+","Mass":"648.2569","Retention Time":"9.1275","Score":"65.45","KEGG ID":"C18022","MS1 Composite Spectrum":"(649.2642, 6738.33)(650.2655, 2637.12)(651.2643, 1981.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H38 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Remikiren","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=90.13, db=90.13, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren","Ionization mode":"+","Mass":"647.3713","Retention Time":"5.352","Score":"90.13","KEGG ID":"C07465","MS1 Composite Spectrum":"(648.3786, 23275.13)(649.3819, 7347.41)(650.3851, 2337.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Remikiren +5.6755","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=62.95, db=62.95, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren +5.6755","Ionization mode":"+","Mass":"315.1733","Retention Time":"5.6755","Score":"62.95","KEGG ID":"C07465","MS1 Composite Spectrum":"(333.2071, 2443.61)(648.3801, 11701.03)(649.3839, 3351.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Repin +6.1305","Annotations":"Repin [ C19 H22 O7, overall=81.74, db=81.74, CAS ID=11024-67-2, METLIN ID=85000 ]","CAS Number":"11024-67-2","ChEBI ID":"","Compound Name":"Repin +6.1305","Ionization mode":"+","Mass":"362.1369","Retention Time":"6.1305","Score":"81.74","KEGG ID":"","MS1 Composite Spectrum":"(385.1259, 14436.13)(386.1306, 3125.84)(380.1711, 8805.33)(381.1832, 2604.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Resiniferatoxin","Annotations":"Resiniferatoxin [ C37 H40 O9, overall=68.50, db=68.50, CAS ID=57444-62-9, KEGG ID=C09179, METLIN ID=67492 ]","CAS Number":"57444-62-9","ChEBI ID":"","Compound Name":"Resiniferatoxin","Ionization mode":"+","Mass":"628.2641","Retention Time":"6.9145","Score":"68.5","KEGG ID":"C09179","MS1 Composite Spectrum":"(1279.5146, 1579.82)(629.27, 14971.56)(630.2732, 6811.14)(631.2791, 2543.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H40 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Retronecine +4.2815","Annotations":"Retronecine [ C8 H13 N O2, overall=63.30, db=63.30, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ]","CAS Number":"480-85-3","ChEBI ID":"","Compound Name":"Retronecine +4.2815","Ionization mode":"+","Mass":"155.0951","Retention Time":"4.2815","Score":"63.3","KEGG ID":"C06177","MS1 Composite Spectrum":"(156.1026, 19953.55)(157.1005, 3497.55)(311.1924, 2721.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ribose triphosphate","Annotations":"Ribose triphosphate [ C5 H13 O14 P3, overall=75.97, db=75.97, KEGG ID=C02884, METLIN ID=65854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ribose triphosphate","Ionization mode":"+","Mass":"389.9505","Retention Time":"0.87549996","Score":"75.97","KEGG ID":"C02884","MS1 Composite Spectrum":"(390.9578, 23263.51)(391.9627, 2124.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 O14 P3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin -10.58","Annotations":"Rishitin [ C14 H22 O2, overall=59.50, db=59.50, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin -10.58","Ionization mode":"-","Mass":"222.1614","Retention Time":"10.58","Score":"59.5","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1541, 2768.74)(222.1574, 955.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin -14.087999","Annotations":"Rishitin [ C14 H22 O2, overall=69.47, db=69.47, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin -14.087999","Ionization mode":"-","Mass":"222.1609","Retention Time":"14.087999","Score":"69.47","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1536, 3057.22)(222.157, 718.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Risperidone -7.3375","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=80.27, db=80.27, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone -7.3375","Ionization mode":"-","Mass":"470.2321","Retention Time":"7.3375","Score":"80.27","KEGG ID":"C07238","MS1 Composite Spectrum":"(469.2248, 89628.45)(470.228, 24235.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"2","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Ritanserin","Annotations":"Ritanserin [ C27 H25 F2 N3 O S, overall=56.20, db=56.20, CAS ID=87051-43-2, METLIN ID=44353 ]","CAS Number":"87051-43-2","ChEBI ID":"","Compound Name":"Ritanserin","Ionization mode":"+","Mass":"477.1701","Retention Time":"13.943","Score":"56.2","KEGG ID":"","MS1 Composite Spectrum":"(478.1774, 2776.0)(479.1775, 1267.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H25 F2 N3 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rivastigmine +4.6425","Annotations":"Rivastigmine [ C14 H22 N2 O2, overall=64.65, db=64.65, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ]","CAS Number":"123441-03-2","ChEBI ID":"","Compound Name":"Rivastigmine +4.6425","Ionization mode":"+","Mass":"250.1686","Retention Time":"4.6425","Score":"64.65","KEGG ID":"C11766","MS1 Composite Spectrum":"(251.1758, 11461.19)(252.1745, 2780.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Robustaol A -3.42","Annotations":"Robustaol A [ C25 H30 O9, overall=52.64, db=52.64, CAS ID=78411-76-4, KEGG ID=C09968, METLIN ID=68054 ]","CAS Number":"78411-76-4","ChEBI ID":"","Compound Name":"Robustaol A -3.42","Ionization mode":"-","Mass":"474.1933","Retention Time":"3.42","Score":"52.64","KEGG ID":"C09968","MS1 Composite Spectrum":"(473.186, 6050.17)(474.1892, 1432.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rolitetracycline","Annotations":"Rolitetracycline [ C27 H33 N3 O8, overall=85.72, db=85.72, CAS ID=26657-13-6, KEGG ID=C12933, METLIN ID=69509 ]","CAS Number":"26657-13-6","ChEBI ID":"","Compound Name":"Rolitetracycline","Ionization mode":"+","Mass":"527.2277","Retention Time":"1.3985","Score":"85.72","KEGG ID":"C12933","MS1 Composite Spectrum":"(550.217, 66003.0)(551.2197, 16427.51)(552.2219, 7388.06)(553.2281, 1084.69)(528.2289, 2190.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H33 N3 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rubusoside","Annotations":"Rubusoside [ C32 H50 O13, overall=55.70, db=55.70, CAS ID=64849-39-4, METLIN ID=85002 ]","CAS Number":"64849-39-4","ChEBI ID":"","Compound Name":"Rubusoside","Ionization mode":"+","Mass":"642.3268","Retention Time":"7.1295","Score":"55.7","KEGG ID":"","MS1 Composite Spectrum":"(643.3341, 2557.12)(644.3349, 2014.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H50 O13","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rubusoside -6.7200003","Annotations":"Rubusoside [ C32 H50 O13, overall=54.20, db=54.20, CAS ID=64849-39-4, METLIN ID=85002 ]","CAS Number":"64849-39-4","ChEBI ID":"","Compound Name":"Rubusoside -6.7200003","Ionization mode":"-","Mass":"642.3249","Retention Time":"6.7200003","Score":"54.2","KEGG ID":"","MS1 Composite Spectrum":"(641.3176, 2631.9)(642.3183, 1568.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H50 O13","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Salicyluric acid","Annotations":"Salicyluric acid [ C9 H9 N O4, overall=45.13, db=45.13, CAS ID=487-54-7, KEGG ID=C07588, METLIN ID=617, HMP ID=HMDB00840 ]","CAS Number":"487-54-7","ChEBI ID":"","Compound Name":"Salicyluric acid","Ionization mode":"+","Mass":"195.0539","Retention Time":"3.8730001","Score":"45.13","KEGG ID":"C07588","MS1 Composite Spectrum":"(196.0614, 3249.39)(213.0877, 9784.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O4","Frequency":"2","HMP ID":"HMDB00840","LMP ID":""},{"Metabolite":"S-Allyl-L-cysteine +1.684","Annotations":"S-Allyl-L-cysteine [ C6 H11 N O2 S, overall=99.37, db=99.37, CAS ID=21593-77-1, KEGG ID=C16759, METLIN ID=71319 ]","CAS Number":"21593-77-1","ChEBI ID":"","Compound Name":"S-Allyl-L-cysteine +1.684","Ionization mode":"+","Mass":"161.0513","Retention Time":"1.684","Score":"99.37","KEGG ID":"C16759","MS1 Composite Spectrum":"(162.0586, 49593.02)(163.061, 3932.23)(164.0548, 2468.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Samandarine","Annotations":"Samandarine [ C19 H31 N O2, overall=82.86, db=82.86, CAS ID=467-51-6, KEGG ID=C19950, METLIN ID=73446 ]","CAS Number":"467-51-6","ChEBI ID":"","Compound Name":"Samandarine","Ionization mode":"+","Mass":"305.2358","Retention Time":"8.0795","Score":"82.86","KEGG ID":"C19950","MS1 Composite Spectrum":"(306.2431, 23324.1)(307.2464, 5707.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H31 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Saphenic acid methyl ester","Annotations":"Saphenic acid methyl ester [ C16 H14 N2 O3, overall=70.33, db=70.33, KEGG ID=C12118, METLIN ID=69317 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Saphenic acid methyl ester","Ionization mode":"+","Mass":"282.1024","Retention Time":"4.8355","Score":"70.33","KEGG ID":"C12118","MS1 Composite Spectrum":"(283.1097, 7476.19)(284.1119, 1667.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Satratoxin H","Annotations":"Satratoxin H [ C29 H36 O9, overall=51.02, db=51.02, CAS ID=53126-64-0, KEGG ID=C20017, METLIN ID=73502 ]","CAS Number":"53126-64-0","ChEBI ID":"","Compound Name":"Satratoxin H","Ionization mode":"-","Mass":"528.2321","Retention Time":"7.763","Score":"51.02","KEGG ID":"C20017","MS1 Composite Spectrum":"(527.2293, 983.82)(573.2297, 3795.73)(574.2337, 1148.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Scillabiose","Annotations":"Scillabiose [ C12 H22 O10, overall=58.87, db=58.87, CAS ID=40525-07-3, KEGG ID=C19635, METLIN ID=73272 ]","CAS Number":"40525-07-3","ChEBI ID":"","Compound Name":"Scillabiose","Ionization mode":"+","Mass":"343.1456","Retention Time":"4.489","Score":"58.87","KEGG ID":"C19635","MS1 Composite Spectrum":"(344.1529, 16467.64)(345.1556, 4810.63)(346.1591, 2847.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Scopolamine N-oxide +6.2305","Annotations":"Scopolamine N-oxide [ C17 H21 N O5, overall=71.15, db=71.15, CAS ID=6106-81-6, METLIN ID=4082 ]","CAS Number":"6106-81-6","ChEBI ID":"","Compound Name":"Scopolamine N-oxide +6.2305","Ionization mode":"+","Mass":"336.1692","Retention Time":"6.2305","Score":"71.15","KEGG ID":"","MS1 Composite Spectrum":"(337.1765, 5809.58)(338.1793, 1129.04)(339.1815, 1286.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Secbumeton","Annotations":"Secbumeton [ C10 H19 N5 O, overall=50.25, db=50.25, CAS ID=26259-45-0, KEGG ID=C19106, METLIN ID=72848 ]","CAS Number":"26259-45-0","ChEBI ID":"","Compound Name":"Secbumeton","Ionization mode":"+","Mass":"247.1416","Retention Time":"1.6405001","Score":"50.25","KEGG ID":"C19106","MS1 Composite Spectrum":"(248.1488, 6882.1)(249.1461, 2138.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N5 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Secobarbital +1.395","Annotations":"Secobarbital [ C12 H18 N2 O3, overall=40.10, db=40.10, CAS ID=, METLIN ID=43331 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Secobarbital +1.395","Ionization mode":"+","Mass":"238.1326","Retention Time":"1.395","Score":"40.1","KEGG ID":"","MS1 Composite Spectrum":"(239.1404, 12594.87)(256.1634, 3540.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Asn Val","Annotations":"Ser Asn Val [ C12 H22 N4 O6, overall=91.08, db=91.08, METLIN ID=20238 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Asn Val","Ionization mode":"+","Mass":"318.1528","Retention Time":"0.94","Score":"91.08","KEGG ID":"","MS1 Composite Spectrum":"(341.1445, 1895.09)(319.16, 45796.99)(320.1626, 7968.94)(321.1644, 2460.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Ser Asp","Annotations":"Ser Ser Asp [ C10 H17 N3 O8, overall=66.07, db=66.07, METLIN ID=20271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Ser Asp","Ionization mode":"+","Mass":"324.1288","Retention Time":"6.96","Score":"66.07","KEGG ID":"","MS1 Composite Spectrum":"(325.1351, 8326.66)(326.1396, 1890.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Ser Trp","Annotations":"Ser Ser Trp [ C17 H22 N4 O6, overall=78.15, db=78.15, METLIN ID=20380 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Ser Trp","Ionization mode":"+","Mass":"395.1793","Retention Time":"1.1445","Score":"78.15","KEGG ID":"","MS1 Composite Spectrum":"(378.1761, 5173.74)(379.1768, 2025.16)(396.1866, 7009.2)(397.1907, 1664.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Thr Gly","Annotations":"Ser Thr Gly [ C9 H17 N3 O6, overall=46.69, db=46.69, METLIN ID=15798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Thr Gly","Ionization mode":"+","Mass":"263.1166","Retention Time":"1.003","Score":"46.69","KEGG ID":"","MS1 Composite Spectrum":"(246.1087, 1384.76)(286.1087, 1197.1)(264.1195, 1716.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Met-OH","Annotations":"Ser-Met-OH [ C14 H18 N2 O7 S, overall=95.98, db=95.98, METLIN ID=65183 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Met-OH","Ionization mode":"-","Mass":"358.0824","Retention Time":"3.5235","Score":"95.98","KEGG ID":"","MS1 Composite Spectrum":"(357.0751, 15608.61)(358.0779, 2727.08)(359.0753, 1043.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH -1.288","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=68.74, db=68.74, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -1.288","Ionization mode":"-","Mass":"360.0813","Retention Time":"1.288","Score":"68.74","KEGG ID":"","MS1 Composite Spectrum":"(359.0739, 6907.57)(360.0777, 365.6)(361.0765, 2621.57)(341.0639, 1656.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Simplexin","Annotations":"Simplexin [ C30 H44 O8, overall=66.32, db=66.32, CAS ID=1404-62-2, KEGG ID=C09185, METLIN ID=67497 ]","CAS Number":"1404-62-2","ChEBI ID":"","Compound Name":"Simplexin","Ionization mode":"-","Mass":"532.3038","Retention Time":"7.777","Score":"66.32","KEGG ID":"C09185","MS1 Composite Spectrum":"(531.2963, 3081.59)(532.2977, 1441.65)(533.2987, 784.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sisomicin","Annotations":"Sisomicin [ C19 H37 N5 O7, overall=47.64, db=47.64, CAS ID=, KEGG ID=C00494, METLIN ID=43332 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sisomicin","Ionization mode":"+","Mass":"447.2729","Retention Time":"7.5575","Score":"47.64","KEGG ID":"C00494","MS1 Composite Spectrum":"(430.2701, 2260.63)(470.2618, 3962.77)(448.2804, 5734.86)(449.2828, 1853.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H37 N5 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sophoranol","Annotations":"Sophoranol [ C15 H24 N2 O2, overall=72.15, db=72.15, CAS ID=3411-37-8, KEGG ID=C17069, METLIN ID=71537 ]","CAS Number":"3411-37-8","ChEBI ID":"","Compound Name":"Sophoranol","Ionization mode":"+","Mass":"264.184","Retention Time":"3.705","Score":"72.15","KEGG ID":"C17069","MS1 Composite Spectrum":"(265.1912, 11225.99)(266.193, 2856.41)(282.2169, 3516.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Spermidine +1.0525","Annotations":"Spermidine [ C7 H19 N3, overall=74.04, db=74.04, CAS ID=124-20-9, KEGG ID=C00315, METLIN ID=254, HMP ID=HMDB01257 ]","CAS Number":"124-20-9","ChEBI ID":"","Compound Name":"Spermidine +1.0525","Ionization mode":"+","Mass":"145.1593","Retention Time":"1.0525","Score":"74.04","KEGG ID":"C00315","MS1 Composite Spectrum":"(146.1666, 54962.96)(147.1681, 3292.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H19 N3","Frequency":"2","HMP ID":"HMDB01257","LMP ID":""},{"Metabolite":"Sphingofungin A -9.705999","Annotations":"Sphingofungin A [ C21 H41 N3 O6, overall=69.15, db=69.15, Lipid ID=LMSP01080061, METLIN ID=53961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphingofungin A -9.705999","Ionization mode":"-","Mass":"477.3045","Retention Time":"9.705999","Score":"69.15","KEGG ID":"","MS1 Composite Spectrum":"(476.2972, 3606.26)(477.3019, 1317.83)(478.3022, 1386.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 N3 O6","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080061"},{"Metabolite":"Sphingofungin E","Annotations":"Sphingofungin E [ C21 H39 N O7, overall=50.19, db=50.19, Lipid ID=LMSP01080065, METLIN ID=53965 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphingofungin E","Ionization mode":"+","Mass":"417.2705","Retention Time":"9.891001","Score":"50.19","KEGG ID":"","MS1 Composite Spectrum":"(418.2787, 1917.36)(435.3041, 5521.78)(436.3215, 2107.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 N O7","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080065"},{"Metabolite":"Sphingosine-1-phosphate","Annotations":"Sphingosine-1-phosphate [ C18 H38 N O5 P, overall=82.02, db=82.02, Lipid ID=LMSP01050001, CAS ID=26993-30-6, KEGG ID=C06124, METLIN ID=3891 ]","CAS Number":"26993-30-6","ChEBI ID":"","Compound Name":"Sphingosine-1-phosphate","Ionization mode":"+","Mass":"401.2318","Retention Time":"7.0395","Score":"82.02","KEGG ID":"C06124","MS1 Composite Spectrum":"(402.2391, 11026.15)(403.2419, 2208.22)(803.4704, 6367.99)(804.4725, 3346.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N O5 P","Frequency":"2","HMP ID":"","LMP ID":"LMSP01050001"},{"Metabolite":"Spicatin","Annotations":"Spicatin [ C27 H32 O10, overall=68.49, db=68.49, CAS ID=53142-46-4, KEGG ID=C09551, METLIN ID=67797 ]","CAS Number":"53142-46-4","ChEBI ID":"","Compound Name":"Spicatin","Ionization mode":"-","Mass":"576.2222","Retention Time":"8.337999","Score":"68.49","KEGG ID":"C09551","MS1 Composite Spectrum":"(575.2149, 7732.57)(576.2173, 2421.02)(577.212, 1657.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Spiromesifen","Annotations":"Spiromesifen [ C23 H30 O4, overall=68.62, db=68.62, CAS ID=283594-90-1, KEGG ID=C18488, METLIN ID=72294 ]","CAS Number":"283594-90-1","ChEBI ID":"","Compound Name":"Spiromesifen","Ionization mode":"+","Mass":"392.1944","Retention Time":"3.822","Score":"68.62","KEGG ID":"C18488","MS1 Composite Spectrum":"(393.2017, 5897.55)(394.205, 1792.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Spongipregnoloside A","Annotations":"Spongipregnoloside A [ C33 H52 O11, overall=58.00, db=58.00, Lipid ID=LMST02030217, METLIN ID=84307 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Spongipregnoloside A","Ionization mode":"+","Mass":"641.3769","Retention Time":"6.227","Score":"58","KEGG ID":"","MS1 Composite Spectrum":"(642.3842, 6651.29)(643.3837, 1526.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H52 O11","Frequency":"2","HMP ID":"","LMP ID":"LMST02030217"},{"Metabolite":"Stearidonoyl glycine","Annotations":"Stearidonoyl glycine [ C20 H31 N O3, overall=51.82, db=51.82, METLIN ID=62992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Stearidonoyl glycine","Ionization mode":"+","Mass":"355.2106","Retention Time":"4.3005","Score":"51.82","KEGG ID":"","MS1 Composite Spectrum":"(356.2178, 9318.71)(357.2165, 2536.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Stizolobinate","Annotations":"Stizolobinate [ C9 H9 N O6, overall=20.12, db=20.12, CAS ID=, KEGG ID=C06048, METLIN ID=63514 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Stizolobinate","Ionization mode":"+","Mass":"245.0565","Retention Time":"0.9555","Score":"20.12","KEGG ID":"C06048","MS1 Composite Spectrum":"(228.0533, 21604.29)(246.0637, 5401.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Streptobiosamine +1.006","Annotations":"Streptobiosamine [ C13 H23 N O9, overall=89.68, db=89.68, CAS ID=126-05-6, KEGG ID=C07655, METLIN ID=66705 ]","CAS Number":"126-05-6","ChEBI ID":"","Compound Name":"Streptobiosamine +1.006","Ionization mode":"+","Mass":"337.1378","Retention Time":"1.006","Score":"89.68","KEGG ID":"C07655","MS1 Composite Spectrum":"(338.145, 26842.35)(339.1487, 4276.78)(340.1553, 1707.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Strigolactone ABC-rings +10.136","Annotations":"Strigolactone ABC-rings [ C14 H18 O3, overall=45.36, db=45.36, CAS ID=, KEGG ID=C18036, METLIN ID=64132 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Strigolactone ABC-rings +10.136","Ionization mode":"+","Mass":"212.1447","Retention Time":"10.136","Score":"45.36","KEGG ID":"C18036","MS1 Composite Spectrum":"(235.1336, 3554.16)(447.2801, 1500.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Styrene +2.6575","Annotations":"Styrene [ C8 H8, overall=28.89, db=28.89, CAS ID=100-42-5, KEGG ID=C07083, METLIN ID=66571 ]","CAS Number":"100-42-5","ChEBI ID":"","Compound Name":"Styrene +2.6575","Ionization mode":"+","Mass":"104.0604","Retention Time":"2.6575","Score":"28.89","KEGG ID":"C07083","MS1 Composite Spectrum":"(127.0497, 2652.08)(122.0946, 8936.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Succinic acid","Annotations":"Succinic acid [ C4 H6 O4, overall=84.87, db=84.87, Lipid ID=LMFA01170043, CAS ID=110-15-6, KEGG ID=C00042, METLIN ID=114, HMP ID=HMDB00254 ]","CAS Number":"110-15-6","ChEBI ID":"","Compound Name":"Succinic acid","Ionization mode":"-","Mass":"118.0273","Retention Time":"1.8610001","Score":"84.87","KEGG ID":"C00042","MS1 Composite Spectrum":"(117.02, 223953.69)(118.0232, 9797.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4","Frequency":"2","HMP ID":"HMDB00254","LMP ID":"LMFA01170043"},{"Metabolite":"Succinic anhydride","Annotations":"Succinic anhydride [ C4 H4 O3, overall=65.66, db=65.66, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ]","CAS Number":"108-30-5","ChEBI ID":"","Compound Name":"Succinic anhydride","Ionization mode":"-","Mass":"100.018","Retention Time":"1.837","Score":"65.66","KEGG ID":"C19524","MS1 Composite Spectrum":"(99.0108, 23421.89)(100.0134, 1150.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfoglycolithocholate -6.651","Annotations":"Sulfoglycolithocholate [ C26 H43 N O7 S, overall=92.56, db=92.56, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sulfoglycolithocholate -6.651","Ionization mode":"-","Mass":"513.2746","Retention Time":"6.651","Score":"92.56","KEGG ID":"C11301","MS1 Composite Spectrum":"(512.2674, 10208.01)(513.2702, 3313.62)(514.2711, 1081.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05030004"},{"Metabolite":"Sunitinib +5.4455004","Annotations":"Sunitinib [ C22 H27 F N4 O2, overall=60.38, db=60.38, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ]","CAS Number":"341031-54-7","ChEBI ID":"","Compound Name":"Sunitinib +5.4455004","Ionization mode":"+","Mass":"415.2418","Retention Time":"5.4455004","Score":"60.38","KEGG ID":"D06402","MS1 Composite Spectrum":"(416.249, 10265.8)(417.2519, 2264.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 F N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Supinidine +6.2060003","Annotations":"Supinidine [ C8 H13 N O, overall=85.43, db=85.43, CAS ID=551-59-7, KEGG ID=C10400, METLIN ID=68306 ]","CAS Number":"551-59-7","ChEBI ID":"","Compound Name":"Supinidine +6.2060003","Ionization mode":"+","Mass":"139.0998","Retention Time":"6.2060003","Score":"85.43","KEGG ID":"C10400","MS1 Composite Spectrum":"(162.0898, 1756.44)(140.1071, 37006.33)(141.1102, 4407.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tacrolimus +11.839001","Annotations":"Tacrolimus [ C44 H69 N O12, overall=58.95, db=58.95, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ]","CAS Number":"104987-11-3","ChEBI ID":"","Compound Name":"Tacrolimus +11.839001","Ionization mode":"+","Mass":"803.4809","Retention Time":"11.839001","Score":"58.95","KEGG ID":"C01375","MS1 Composite Spectrum":"(804.4882, 2618.1)(805.4922, 1963.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O12","Frequency":"2","HMP ID":"","LMP ID":"LMPK04000003"},{"Metabolite":"Tamoxifen","Annotations":"Tamoxifen [ C26 H29 N O, overall=81.37, db=81.37, CAS ID=10540-29-1, KEGG ID=C07108, METLIN ID=593 ]","CAS Number":"10540-29-1","ChEBI ID":"","Compound Name":"Tamoxifen","Ionization mode":"+","Mass":"393.2082","Retention Time":"6.182","Score":"81.37","KEGG ID":"C07108","MS1 Composite Spectrum":"(394.2154, 26025.25)(395.2187, 6089.81)(396.2166, 2165.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H29 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Taurodeoxycholic acid -7.3805","Annotations":"Taurodeoxycholic acid [ C26 H45 N O6 S, overall=61.78, db=61.78, Lipid ID=LMST05040013, METLIN ID=57998 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Taurodeoxycholic acid -7.3805","Ionization mode":"-","Mass":"499.2958","Retention Time":"7.3805","Score":"61.78","KEGG ID":"","MS1 Composite Spectrum":"(498.2885, 3082.92)(499.2912, 1186.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040013"},{"Metabolite":"Tauroursocholic acid","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=61.85, db=61.85, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid","Ionization mode":"+","Mass":"515.2907","Retention Time":"6.297","Score":"61.85","KEGG ID":"","MS1 Composite Spectrum":"(516.298, 5795.05)(517.3023, 2313.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -5.283","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=86.21, db=86.21, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -5.283","Ionization mode":"-","Mass":"515.2901","Retention Time":"5.283","Score":"86.21","KEGG ID":"","MS1 Composite Spectrum":"(514.2828, 10998.21)(515.2858, 4012.23)(516.2868, 1113.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -6.2795","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=94.78, db=94.78, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -6.2795","Ionization mode":"-","Mass":"515.2901","Retention Time":"6.2795","Score":"94.78","KEGG ID":"","MS1 Composite Spectrum":"(514.2827, 37237.15)(515.2862, 10992.67)(516.2853, 3606.46)(517.2862, 588.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -7.172","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=91.00, db=91.00, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -7.172","Ionization mode":"-","Mass":"515.2895","Retention Time":"7.172","Score":"91","KEGG ID":"","MS1 Composite Spectrum":"(514.2822, 30608.52)(515.2857, 9718.82)(516.2852, 2890.34)(517.2879, 580.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursodeoxycholic acid -8.077","Annotations":"Tauroursodeoxycholic acid [ C26 H45 N O6 S, overall=91.20, db=91.20, Lipid ID=LMST05040015, CAS ID=14605-22-2, KEGG ID=C16868, METLIN ID=205 ]","CAS Number":"14605-22-2","ChEBI ID":"","Compound Name":"Tauroursodeoxycholic acid -8.077","Ionization mode":"-","Mass":"499.2948","Retention Time":"8.077","Score":"91.2","KEGG ID":"C16868","MS1 Composite Spectrum":"(498.2875, 13149.27)(499.2913, 3728.98)(500.2881, 1252.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040015"},{"Metabolite":"Tenuazonic acid +1.6275","Annotations":"Tenuazonic acid [ C10 H15 N O3, overall=34.90, db=34.90, CAS ID=27778-66-1, KEGG ID=C08511, METLIN ID=67032 ]","CAS Number":"27778-66-1","ChEBI ID":"","Compound Name":"Tenuazonic acid +1.6275","Ionization mode":"+","Mass":"197.1065","Retention Time":"1.6275","Score":"34.9","KEGG ID":"C08511","MS1 Composite Spectrum":"(220.0971, 3422.99)(198.1142, 3565.88)(215.1391, 2878.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tephcalostan B","Annotations":"Tephcalostan B [ C20 H12 O6, overall=32.31, db=32.31, Lipid ID=LMPK12090002, METLIN ID=48316 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephcalostan B","Ionization mode":"-","Mass":"348.0635","Retention Time":"0.956","Score":"32.31","KEGG ID":"","MS1 Composite Spectrum":"(347.0568, 2378.17)(348.0571, 1280.94)(349.0528, 1707.55)(407.0763, 883.9)(393.0633, 1072.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H12 O6","Frequency":"2","HMP ID":"","LMP ID":"LMPK12090002"},{"Metabolite":"Tephroleocarpin B","Annotations":"Tephroleocarpin B [ C21 H20 O4, overall=28.99, db=28.99, Lipid ID=LMPK12140183, METLIN ID=52672 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephroleocarpin B","Ionization mode":"+","Mass":"336.1331","Retention Time":"5.2390003","Score":"28.99","KEGG ID":"","MS1 Composite Spectrum":"(359.1217, 3257.7)(337.1407, 5513.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O4","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140183"},{"Metabolite":"TEPP","Annotations":"TEPP [ C8 H20 O7 P2, overall=62.18, db=62.18, CAS ID=107-49-3, KEGG ID=C19017, METLIN ID=72768 ]","CAS Number":"107-49-3","ChEBI ID":"","Compound Name":"TEPP","Ionization mode":"-","Mass":"350.0915","Retention Time":"6.6355","Score":"62.18","KEGG ID":"C19017","MS1 Composite Spectrum":"(349.0843, 8322.92)(350.0878, 1710.94)(351.0813, 2888.8)(352.0848, 589.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H20 O7 P2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Terpenoid EA-I","Annotations":"Terpenoid EA-I [ C30 H40 O8, overall=73.35, db=73.35, CAS ID=92219-48-2, KEGG ID=C09198, METLIN ID=67508 ]","CAS Number":"92219-48-2","ChEBI ID":"","Compound Name":"Terpenoid EA-I","Ionization mode":"-","Mass":"588.2929","Retention Time":"8.8225","Score":"73.35","KEGG ID":"C09198","MS1 Composite Spectrum":"(587.2856, 5819.21)(588.2895, 2141.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tetrabromobisphenol A","Annotations":"Tetrabromobisphenol A [ C15 H12 Br4 O2, overall=66.53, db=66.53, CAS ID=79-94-7, KEGG ID=C13620, METLIN ID=69598 ]","CAS Number":"79-94-7","ChEBI ID":"","Compound Name":"Tetrabromobisphenol A","Ionization mode":"-","Mass":"557.7699","Retention Time":"0.87950003","Score":"66.53","KEGG ID":"C13620","MS1 Composite Spectrum":"(556.764, 2910.92)(538.7518, 14635.19)(539.752, 1136.07)(540.7486, 24518.16)(541.7505, 1749.9)(542.7458, 15735.62)(543.7509, 1075.27)(544.7426, 6433.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 Br4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tetrabromobisphenol A -0.8805","Annotations":"Tetrabromobisphenol A [ C15 H12 Br4 O2, overall=65.46, db=65.46, CAS ID=79-94-7, KEGG ID=C13620, METLIN ID=69598 ]","CAS Number":"79-94-7","ChEBI ID":"","Compound Name":"Tetrabromobisphenol A -0.8805","Ionization mode":"-","Mass":"539.7593","Retention Time":"0.8805","Score":"65.46","KEGG ID":"C13620","MS1 Composite Spectrum":"(538.752, 13735.28)(539.7525, 1092.24)(540.7493, 24672.87)(541.7513, 1867.17)(542.7457, 14576.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 Br4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tetrahomomethionine","Annotations":"Tetrahomomethionine [ C9 H19 N O2 S, overall=93.94, db=93.94, CAS ID=, KEGG ID=C17225, METLIN ID=64504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetrahomomethionine","Ionization mode":"+","Mass":"205.1135","Retention Time":"0.99249995","Score":"93.94","KEGG ID":"C17225","MS1 Composite Spectrum":"(206.1207, 63444.03)(207.1244, 5335.78)(208.1205, 4348.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor-PGF1alpha +8.2685","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=73.80, db=73.80, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha +8.2685","Ionization mode":"+","Mass":"300.1939","Retention Time":"8.2685","Score":"73.8","KEGG ID":"","MS1 Composite Spectrum":"(323.1833, 13746.65)(324.1878, 3379.52)(301.2017, 3789.07)(318.2275, 12047.77)(319.2311, 3629.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010213"},{"Metabolite":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]","Annotations":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] [ C55 H98 O6, overall=65.00, db=65.00, Lipid ID=LMGL03010142, CAS ID=, METLIN ID=4839 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]","Ionization mode":"+","Mass":"871.763","Retention Time":"13.4405","Score":"65","KEGG ID":"","MS1 Composite Spectrum":"(872.769, 3193.16)(873.7738, 2419.29)(874.7828, 1717.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H98 O6","Frequency":"2","HMP ID":"","LMP ID":"LMGL03010142"},{"Metabolite":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +13.733999","Annotations":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] [ C55 H98 O6, overall=58.29, db=58.29, Lipid ID=LMGL03010142, CAS ID=, METLIN ID=4839 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +13.733999","Ionization mode":"+","Mass":"871.7615","Retention Time":"13.733999","Score":"58.29","KEGG ID":"","MS1 Composite Spectrum":"(872.7691, 2383.49)(873.7729, 1428.1)(874.7856, 1835.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H98 O6","Frequency":"2","HMP ID":"","LMP ID":"LMGL03010142"},{"Metabolite":"TG(8:0/8:0/8:0)","Annotations":"TG(8:0/8:0/8:0) [ C27 H50 O6, overall=47.36, db=47.36, KEGG ID=C13044, METLIN ID=62029, HMP ID=HMDB11187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(8:0/8:0/8:0)","Ionization mode":"+","Mass":"470.3606","Retention Time":"14.915","Score":"47.36","KEGG ID":"C13044","MS1 Composite Spectrum":"(493.3503, 2316.91)(488.3936, 1802.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H50 O6","Frequency":"2","HMP ID":"HMDB11187","LMP ID":""},{"Metabolite":"TGX-221","Annotations":"TGX-221 [ C21 H24 N4 O2, overall=76.21, db=76.21, CAS ID=663619-89-4, METLIN ID=45059 ]","CAS Number":"663619-89-4","ChEBI ID":"","Compound Name":"TGX-221","Ionization mode":"-","Mass":"410.1958","Retention Time":"6.935","Score":"76.21","KEGG ID":"","MS1 Composite Spectrum":"(409.1885, 3726.33)(410.1914, 1005.71)(411.1932, 686.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"THA","Annotations":"THA [ C24 H36 O2, overall=80.84, db=80.84, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA","Ionization mode":"+","Mass":"356.2716","Retention Time":"7.648","Score":"80.84","KEGG ID":"","MS1 Composite Spectrum":"(357.2788, 14028.92)(358.2819, 4198.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"THA +10.415","Annotations":"THA [ C24 H36 O2, overall=99.58, db=99.58, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +10.415","Ionization mode":"+","Mass":"374.282","Retention Time":"10.415","Score":"99.58","KEGG ID":"","MS1 Composite Spectrum":"(357.2787, 43656.69)(358.2823, 11631.34)(359.2866, 1939.29)(375.2891, 3636.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"THA +10.422501","Annotations":"THA [ C24 H36 O2, overall=82.71, db=82.71, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +10.422501","Ionization mode":"+","Mass":"356.2718","Retention Time":"10.422501","Score":"82.71","KEGG ID":"","MS1 Composite Spectrum":"(357.2791, 16938.51)(358.2819, 4694.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"THA +7.877","Annotations":"THA [ C24 H36 O2, overall=76.80, db=76.80, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +7.877","Ionization mode":"+","Mass":"356.2715","Retention Time":"7.877","Score":"76.8","KEGG ID":"","MS1 Composite Spectrum":"(357.2785, 11733.9)(358.2822, 3831.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Thalicsessine -10.797","Annotations":"Thalicsessine [ C22 H27 N O4, overall=73.84, db=73.84, CAS ID=113807-86-6, KEGG ID=C08714, METLIN ID=67148 ]","CAS Number":"113807-86-6","ChEBI ID":"","Compound Name":"Thalicsessine -10.797","Ionization mode":"-","Mass":"429.2142","Retention Time":"10.797","Score":"73.84","KEGG ID":"C08714","MS1 Composite Spectrum":"(428.2069, 2611.32)(429.2096, 820.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Theaflavanin -5.2785","Annotations":"Theaflavanin [ C20 H16 O8, overall=75.94, db=75.94, CAS ID=4670-05-7, METLIN ID=44212 ]","CAS Number":"5/7/4670","ChEBI ID":"","Compound Name":"Theaflavanin -5.2785","Ionization mode":"-","Mass":"384.0864","Retention Time":"5.2785","Score":"75.94","KEGG ID":"","MS1 Composite Spectrum":"(383.0791, 7094.87)(384.0813, 1209.27)(385.0866, 660.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Theophylline","Annotations":"Theophylline [ C7 H8 N4 O2, overall=45.78, db=45.78, CAS ID=58-55-9, KEGG ID=C07130, METLIN ID=1458, HMP ID=HMDB01889 ]","CAS Number":"58-55-9","ChEBI ID":"","Compound Name":"Theophylline","Ionization mode":"+","Mass":"180.0654","Retention Time":"1.4005","Score":"45.78","KEGG ID":"C07130","MS1 Composite Spectrum":"(163.0622, 3562.39)(181.0726, 7753.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O2","Frequency":"2","HMP ID":"HMDB01889","LMP ID":""},{"Metabolite":"Thiobenzamide S,S-dioxide","Annotations":"Thiobenzamide S,S-dioxide [ C7 H7 N O2 S, overall=98.09, db=98.09, KEGG ID=C16285, METLIN ID=71173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thiobenzamide S,S-dioxide","Ionization mode":"-","Mass":"215.0247","Retention Time":"1.6735001","Score":"98.09","KEGG ID":"C16285","MS1 Composite Spectrum":"(214.0175, 25706.23)(215.0201, 2299.84)(216.0149, 1505.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Cys Leu","Annotations":"Thr Cys Leu [ C13 H25 N3 O5 S, overall=54.49, db=54.49, METLIN ID=18513 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Cys Leu","Ionization mode":"+","Mass":"335.1567","Retention Time":"1.618","Score":"54.49","KEGG ID":"","MS1 Composite Spectrum":"(318.1548, 4829.0)(336.1613, 5149.3)(337.1607, 1945.47)(338.1534, 1687.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Met","Annotations":"Thr Met [ C9 H18 N2 O4 S, overall=27.68, db=27.68, METLIN ID=23684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Met","Ionization mode":"+","Mass":"250.0967","Retention Time":"4.1835003","Score":"27.68","KEGG ID":"","MS1 Composite Spectrum":"(273.0863, 2606.25)(251.1035, 3068.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Phe Phe","Annotations":"Thr Phe Phe [ C22 H27 N3 O5, overall=75.08, db=75.08, METLIN ID=23264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Phe Phe","Ionization mode":"+","Mass":"435.1756","Retention Time":"2.885","Score":"75.08","KEGG ID":"","MS1 Composite Spectrum":"(436.1829, 6837.02)(437.1859, 1357.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Threonic acid +1.451","Annotations":"Threonic acid [ C4 H8 O5, overall=73.67, db=73.67, Lipid ID=LMFA01050412, METLIN ID=45859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Threonic acid +1.451","Ionization mode":"+","Mass":"136.0357","Retention Time":"1.451","Score":"73.67","KEGG ID":"","MS1 Composite Spectrum":"(159.027, 1183.36)(137.043, 152507.86)(138.0471, 10854.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050412"},{"Metabolite":"Thysanone","Annotations":"Thysanone [ C14 H12 O6, overall=59.15, db=59.15, Lipid ID=LMPK13030001, METLIN ID=53229 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thysanone","Ionization mode":"-","Mass":"276.0629","Retention Time":"0.94949996","Score":"59.15","KEGG ID":"","MS1 Composite Spectrum":"(275.0541, 1365.4)(335.078, 547.36)(321.0614, 7755.72)(322.0643, 1921.79)(323.0599, 1546.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O6","Frequency":"2","HMP ID":"","LMP ID":"LMPK13030001"},{"Metabolite":"Tiapride","Annotations":"Tiapride [ C15 H24 N2 O4 S, overall=63.14, db=63.14, CAS ID=51012-32-9, METLIN ID=44330 ]","CAS Number":"51012-32-9","ChEBI ID":"","Compound Name":"Tiapride","Ionization mode":"+","Mass":"328.145","Retention Time":"0.95949996","Score":"63.14","KEGG ID":"","MS1 Composite Spectrum":"(329.1522, 15327.21)(330.1539, 3934.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N2 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tigloidine +4.801","Annotations":"Tigloidine [ C13 H21 N O2, overall=78.30, db=78.30, CAS ID=495-83-0, KEGG ID=C10868, METLIN ID=68642 ]","CAS Number":"495-83-0","ChEBI ID":"","Compound Name":"Tigloidine +4.801","Ionization mode":"+","Mass":"223.1575","Retention Time":"4.801","Score":"78.3","KEGG ID":"C10868","MS1 Composite Spectrum":"(224.1648, 13817.0)(225.1677, 2878.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Totarol-19-Carboxylic Acid","Annotations":"Totarol-19-Carboxylic Acid [ C20 H28 O3, overall=57.84, db=57.84, CAS ID=, METLIN ID=44467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Totarol-19-Carboxylic Acid","Ionization mode":"+","Mass":"338.1843","Retention Time":"4.3409996","Score":"57.84","KEGG ID":"","MS1 Composite Spectrum":"(339.1915, 4487.27)(340.1964, 1674.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril lactam (RU 46178) +8.0685005","Annotations":"Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=77.90, db=77.90, CAS ID=149881-40-3, METLIN ID=2889 ]","CAS Number":"149881-40-3","ChEBI ID":"","Compound Name":"Trandolapril lactam (RU 46178) +8.0685005","Ionization mode":"+","Mass":"429.2632","Retention Time":"8.0685005","Score":"77.9","KEGG ID":"","MS1 Composite Spectrum":"(430.2704, 7216.2)(431.2739, 2300.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"trans-1,2-Diphenylcyclobutane +4.839","Annotations":"trans-1,2-Diphenylcyclobutane [ C16 H16, overall=76.49, db=76.49, KEGG ID=C15449, METLIN ID=70915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-1,2-Diphenylcyclobutane +4.839","Ionization mode":"+","Mass":"230.107","Retention Time":"4.839","Score":"76.49","KEGG ID":"C15449","MS1 Composite Spectrum":"(231.1136, 6990.41)(232.1175, 1645.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"trans-3-Aminocyclopentane-1-carboxylic acid +1.299","Annotations":"trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=87.81, db=87.81, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ]","CAS Number":"57376-72-4","ChEBI ID":"","Compound Name":"trans-3-Aminocyclopentane-1-carboxylic acid +1.299","Ionization mode":"+","Mass":"129.079","Retention Time":"1.299","Score":"87.81","KEGG ID":"C13696","MS1 Composite Spectrum":"(152.0709, 1040.79)(130.0863, 35629.77)(131.0891, 2469.24)(147.114, 1134.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Triacanthine","Annotations":"Triacanthine [ C10 H13 N5, overall=29.33, db=29.33, CAS ID=10091-84-6, KEGG ID=C08435, METLIN ID=66973 ]","CAS Number":"10091-84-6","ChEBI ID":"","Compound Name":"Triacanthine","Ionization mode":"+","Mass":"203.1184","Retention Time":"5.26","Score":"29.33","KEGG ID":"C08435","MS1 Composite Spectrum":"(226.1085, 8736.25)(204.1244, 6344.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Triazamate","Annotations":"Triazamate [ C13 H22 N4 O3 S, overall=67.89, db=67.89, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ]","CAS Number":"112143-82-5","ChEBI ID":"","Compound Name":"Triazamate","Ionization mode":"+","Mass":"314.1426","Retention Time":"1.043","Score":"67.89","KEGG ID":"C18770","MS1 Composite Spectrum":"(337.1291, 1152.22)(315.1498, 5324.69)(316.1527, 1289.03)(317.1503, 1056.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tributyrin +5.3684998","Annotations":"Tributyrin [ C15 H26 O6, overall=53.34, db=53.34, CAS ID=60-01-5, KEGG ID=C13870, METLIN ID=69736 ]","CAS Number":"60-01-5","ChEBI ID":"","Compound Name":"Tributyrin +5.3684998","Ionization mode":"+","Mass":"302.1693","Retention Time":"5.3684998","Score":"53.34","KEGG ID":"C13870","MS1 Composite Spectrum":"(325.1587, 1958.92)(303.1824, 3792.17)(304.1775, 1247.29)(320.203, 3741.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Triclosan","Annotations":"Triclosan [ C12 H7 Cl3 O2, overall=31.54, db=31.54, CAS ID=, KEGG ID=C12059, METLIN ID=43360 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triclosan","Ionization mode":"-","Mass":"333.9599","Retention Time":"1.812","Score":"31.54","KEGG ID":"C12059","MS1 Composite Spectrum":"(332.9526, 4015.5)(333.952, 723.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H7 Cl3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tricrocin","Annotations":"Tricrocin [ C38 H54 O19, overall=74.09, db=74.09, CAS ID=55750-84-0, KEGG ID=C17513, METLIN ID=58129, HMP ID=HMDB02376 ]","CAS Number":"55750-84-0","ChEBI ID":"","Compound Name":"Tricrocin","Ionization mode":"+","Mass":"831.3507","Retention Time":"6.6330004","Score":"74.09","KEGG ID":"C17513","MS1 Composite Spectrum":"(832.358, 4459.03)(833.36, 1815.25)(834.3643, 1194.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H54 O19","Frequency":"2","HMP ID":"HMDB02376","LMP ID":""},{"Metabolite":"Tricrocin +6.896","Annotations":"Tricrocin [ C38 H54 O19, overall=70.81, db=70.81, CAS ID=55750-84-0, KEGG ID=C17513, METLIN ID=58129, HMP ID=HMDB02376 ]","CAS Number":"55750-84-0","ChEBI ID":"","Compound Name":"Tricrocin +6.896","Ionization mode":"+","Mass":"831.3522","Retention Time":"6.896","Score":"70.81","KEGG ID":"C17513","MS1 Composite Spectrum":"(832.3595, 3430.03)(833.3629, 2308.54)(834.3676, 1766.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H54 O19","Frequency":"2","HMP ID":"HMDB02376","LMP ID":""},{"Metabolite":"Triethylene glycol diglycidyl ether +5.8995","Annotations":"Triethylene glycol diglycidyl ether [ C12 H22 O6, overall=74.39, db=74.39, CAS ID=1954-28-5, KEGG ID=C19537, METLIN ID=73214 ]","CAS Number":"1954-28-5","ChEBI ID":"","Compound Name":"Triethylene glycol diglycidyl ether +5.8995","Ionization mode":"+","Mass":"284.1243","Retention Time":"5.8995","Score":"74.39","KEGG ID":"C19537","MS1 Composite Spectrum":"(267.1207, 1258.73)(285.1316, 6408.75)(286.1362, 1196.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trihomomethionine +0.981","Annotations":"Trihomomethionine [ C8 H17 N O2 S, overall=77.06, db=77.06, CAS ID=, KEGG ID=C17221, METLIN ID=64500 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trihomomethionine +0.981","Ionization mode":"+","Mass":"191.0975","Retention Time":"0.981","Score":"77.06","KEGG ID":"C17221","MS1 Composite Spectrum":"(192.1048, 98002.34)(193.1078, 7477.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trimethobenzamide","Annotations":"Trimethobenzamide [ C21 H28 N2 O5, overall=78.85, db=78.85, CAS ID=138-56-7, KEGG ID=C07178, METLIN ID=43363 ]","CAS Number":"138-56-7","ChEBI ID":"","Compound Name":"Trimethobenzamide","Ionization mode":"+","Mass":"388.1992","Retention Time":"3.4755","Score":"78.85","KEGG ID":"C07178","MS1 Composite Spectrum":"(389.2065, 7713.8)(390.2098, 2168.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trimethylenetetraurea -5.631","Annotations":"Trimethylenetetraurea [ C7 H16 N8 O4, overall=61.38, db=61.38, KEGG ID=C06386, METLIN ID=66393 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trimethylenetetraurea -5.631","Ionization mode":"-","Mass":"322.1347","Retention Time":"5.631","Score":"61.38","KEGG ID":"C06386","MS1 Composite Spectrum":"(321.1274, 5035.96)(322.131, 1274.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N8 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide +4.5080004","Annotations":"Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=57.80, db=57.80, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ]","CAS Number":"57-39-6","ChEBI ID":"","Compound Name":"Tris(2-methyl-1-aziridinyl)phosphine oxide +4.5080004","Ionization mode":"+","Mass":"215.1179","Retention Time":"4.5080004","Score":"57.8","KEGG ID":"C19556","MS1 Composite Spectrum":"(198.1147, 1667.73)(238.1074, 4921.42)(216.1248, 4969.07)(217.1266, 1107.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(butoxyethyl)phosphate","Annotations":"Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=65.90, db=65.90, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ]","CAS Number":"78-51-3","ChEBI ID":"","Compound Name":"Tris(butoxyethyl)phosphate","Ionization mode":"-","Mass":"458.2628","Retention Time":"9.709","Score":"65.9","KEGG ID":"C14446","MS1 Composite Spectrum":"(457.2555, 4461.82)(458.261, 1349.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 O7 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Triterpenoid -7.201","Annotations":"Triterpenoid [ C30 H48 O7 S, overall=92.08, db=92.08, METLIN ID=7049, HMP ID=HMDB04309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triterpenoid -7.201","Ionization mode":"-","Mass":"552.3102","Retention Time":"7.201","Score":"92.08","KEGG ID":"","MS1 Composite Spectrum":"(551.3029, 10665.85)(552.3062, 3681.14)(553.3052, 1236.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O7 S","Frequency":"2","HMP ID":"HMDB04309","LMP ID":""},{"Metabolite":"Tropolone -4.361","Annotations":"Tropolone [ C7 H6 O2, overall=87.02, db=87.02, CAS ID=533-75-5, KEGG ID=C15474, METLIN ID=70933 ]","CAS Number":"533-75-5","ChEBI ID":"","Compound Name":"Tropolone -4.361","Ionization mode":"-","Mass":"122.0368","Retention Time":"4.361","Score":"87.02","KEGG ID":"C15474","MS1 Composite Spectrum":"(121.0295, 14993.02)(122.0331, 1367.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trp His +1.6265","Annotations":"Trp His [ C17 H19 N5 O3, overall=47.31, db=47.31, METLIN ID=23887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp His +1.6265","Ionization mode":"+","Mass":"341.15","Retention Time":"1.6265","Score":"47.31","KEGG ID":"","MS1 Composite Spectrum":"(342.16, 2588.95)(359.1823, 3084.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Lys Arg","Annotations":"Trp Lys Arg [ C23 H36 N8 O4, overall=85.84, db=85.84, METLIN ID=23259 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Lys Arg","Ionization mode":"+","Mass":"505.3098","Retention Time":"4.9189997","Score":"85.84","KEGG ID":"","MS1 Composite Spectrum":"(506.3171, 19757.82)(507.3198, 5434.16)(508.3246, 1277.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N8 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Met Trp","Annotations":"Trp Met Trp [ C27 H31 N5 O4 S, overall=68.12, db=68.12, METLIN ID=23411 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Met Trp","Ionization mode":"-","Mass":"581.231","Retention Time":"1.6145","Score":"68.12","KEGG ID":"","MS1 Composite Spectrum":"(580.2237, 4936.59)(581.2275, 1535.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H31 N5 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Tyr Phe","Annotations":"Trp Tyr Phe [ C29 H30 N4 O5, overall=59.54, db=59.54, METLIN ID=17034 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Tyr Phe","Ionization mode":"-","Mass":"574.2446","Retention Time":"10.5865","Score":"59.54","KEGG ID":"","MS1 Composite Spectrum":"(573.2364, 1869.57)(574.2383, 1068.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide A +1.6359999","Annotations":"Tuliposide A [ C11 H18 O8, overall=38.79, db=38.79, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ]","CAS Number":"19870-30-5","ChEBI ID":"","Compound Name":"Tuliposide A +1.6359999","Ionization mode":"+","Mass":"278.1005","Retention Time":"1.6359999","Score":"38.79","KEGG ID":"C08561","MS1 Composite Spectrum":"(301.091, 4381.4)(296.133, 3040.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tulobuterol","Annotations":"Tulobuterol [ C12 H18 Cl N O, overall=30.08, db=30.08, CAS ID=41570-61-0, KEGG ID=D02151, METLIN ID=44379 ]","CAS Number":"41570-61-0","ChEBI ID":"","Compound Name":"Tulobuterol","Ionization mode":"+","Mass":"244.1318","Retention Time":"5.9045","Score":"30.08","KEGG ID":"D02151","MS1 Composite Spectrum":"(227.1279, 1714.88)(245.1393, 2896.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 Cl N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tussilagine +1.4","Annotations":"Tussilagine [ C10 H17 N O3, overall=41.25, db=41.25, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ]","CAS Number":"80151-77-5","ChEBI ID":"","Compound Name":"Tussilagine +1.4","Ionization mode":"+","Mass":"199.1222","Retention Time":"1.4","Score":"41.25","KEGG ID":"C10411","MS1 Composite Spectrum":"(222.1121, 4865.72)(200.1293, 5580.85)(217.1542, 2727.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tussilagine +3.048","Annotations":"Tussilagine [ C10 H17 N O3, overall=18.42, db=18.42, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ]","CAS Number":"80151-77-5","ChEBI ID":"","Compound Name":"Tussilagine +3.048","Ionization mode":"+","Mass":"199.1233","Retention Time":"3.048","Score":"18.42","KEGG ID":"C10411","MS1 Composite Spectrum":"(222.1131, 5392.88)(200.1284, 4117.64)(201.1268, 1290.24)(217.1553, 3619.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tutin -6.349","Annotations":"Tutin [ C15 H18 O6, overall=81.84, db=81.84, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ]","CAS Number":"2571-22-4","ChEBI ID":"","Compound Name":"Tutin -6.349","Ionization mode":"-","Mass":"294.1095","Retention Time":"6.349","Score":"81.84","KEGG ID":"C09570","MS1 Composite Spectrum":"(293.1022, 12296.25)(294.1056, 2293.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Asn Ser","Annotations":"Tyr Asn Ser [ C16 H22 N4 O7, overall=82.60, db=82.60, METLIN ID=23492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Asn Ser","Ionization mode":"+","Mass":"382.1487","Retention Time":"1.3959999","Score":"82.6","KEGG ID":"","MS1 Composite Spectrum":"(383.156, 9828.08)(384.1592, 2143.83)(400.1845, 2461.79)(765.3025, 1920.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Asn Ser +3.108","Annotations":"Tyr Asn Ser [ C16 H22 N4 O7, overall=71.13, db=71.13, METLIN ID=23492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Asn Ser +3.108","Ionization mode":"+","Mass":"382.1477","Retention Time":"3.108","Score":"71.13","KEGG ID":"","MS1 Composite Spectrum":"(383.1543, 10721.28)(384.1599, 2454.0)(765.3015, 9588.54)(766.306, 3200.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Asn Ser +3.4629998","Annotations":"Tyr Asn Ser [ C16 H22 N4 O7, overall=49.73, db=49.73, METLIN ID=23492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Asn Ser +3.4629998","Ionization mode":"+","Mass":"382.1488","Retention Time":"3.4629998","Score":"49.73","KEGG ID":"","MS1 Composite Spectrum":"(383.159, 2637.18)(765.3018, 4907.38)(766.3058, 2102.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Asn Thr","Annotations":"Tyr Asn Thr [ C17 H24 N4 O7, overall=57.36, db=57.36, METLIN ID=20164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Asn Thr","Ionization mode":"+","Mass":"396.1617","Retention Time":"1.618","Score":"57.36","KEGG ID":"","MS1 Composite Spectrum":"(397.1718, 6048.43)(398.1719, 2118.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr His Asp","Annotations":"Tyr His Asp [ C19 H23 N5 O7, overall=77.30, db=77.30, METLIN ID=17483 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr His Asp","Ionization mode":"+","Mass":"433.1581","Retention Time":"3.0749998","Score":"77.3","KEGG ID":"","MS1 Composite Spectrum":"(434.1654, 8547.53)(435.1683, 1971.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N5 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +3.891","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=82.02, db=82.02, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +3.891","Ionization mode":"+","Mass":"294.1586","Retention Time":"3.891","Score":"82.02","KEGG ID":"","MS1 Composite Spectrum":"(295.1658, 41972.88)(296.169, 8687.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +4.5649996","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=60.31, db=60.31, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +4.5649996","Ionization mode":"+","Mass":"294.1604","Retention Time":"4.5649996","Score":"60.31","KEGG ID":"","MS1 Composite Spectrum":"(295.1652, 7498.81)(296.1656, 2167.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu Val","Annotations":"Tyr Leu Val [ C20 H31 N3 O5, overall=49.04, db=49.04, METLIN ID=15886 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu Val","Ionization mode":"+","Mass":"415.2057","Retention Time":"4.7489996","Score":"49.04","KEGG ID":"","MS1 Composite Spectrum":"(416.2129, 5544.15)(417.2147, 1874.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Thr","Annotations":"Tyr Thr [ C13 H18 N2 O5, overall=24.73, db=24.73, METLIN ID=23704 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr","Ionization mode":"+","Mass":"282.1194","Retention Time":"1.6035","Score":"24.73","KEGG ID":"","MS1 Composite Spectrum":"(305.102, 1579.78)(283.1285, 1803.56)(300.1525, 2896.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Thr +3.045","Annotations":"Tyr Thr [ C13 H18 N2 O5, overall=59.99, db=59.99, METLIN ID=23704 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr +3.045","Ionization mode":"+","Mass":"282.1224","Retention Time":"3.045","Score":"59.99","KEGG ID":"","MS1 Composite Spectrum":"(283.1296, 12743.53)(284.1328, 4101.86)(300.1529, 1426.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyramine-O-sulfate +1.7639999","Annotations":"Tyramine-O-sulfate [ C8 H11 N O4 S, overall=73.94, db=73.94, CAS ID=30223-92-8, METLIN ID=58408, HMP ID=HMDB06409 ]","CAS Number":"30223-92-8","ChEBI ID":"","Compound Name":"Tyramine-O-sulfate +1.7639999","Ionization mode":"+","Mass":"217.0416","Retention Time":"1.7639999","Score":"73.94","KEGG ID":"","MS1 Composite Spectrum":"(218.0489, 21873.29)(219.0524, 2374.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O4 S","Frequency":"2","HMP ID":"HMDB06409","LMP ID":""},{"Metabolite":"Tyr-Lys-OH","Annotations":"Tyr-Lys-OH [ C21 H25 N3 O7, overall=53.35, db=53.35, METLIN ID=65264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr-Lys-OH","Ionization mode":"+","Mass":"431.1722","Retention Time":"3.729","Score":"53.35","KEGG ID":"","MS1 Composite Spectrum":"(432.1794, 7370.69)(433.1838, 2327.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N3 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ubiquinone (Q2)","Annotations":"Ubiquinone (Q2) [ C19 H26 O4, overall=50.34, db=50.34, CAS ID=606-06-4, KEGG ID=C00399, METLIN ID=226 ]","CAS Number":"606-06-4","ChEBI ID":"","Compound Name":"Ubiquinone (Q2)","Ionization mode":"+","Mass":"340.1672","Retention Time":"3.7705002","Score":"50.34","KEGG ID":"C00399","MS1 Composite Spectrum":"(341.1744, 9693.55)(342.1719, 4695.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"UDP-3-ketoglucose +6.6105","Annotations":"UDP-3-ketoglucose [ C15 H22 N2 O17 P2, overall=37.90, db=37.90, CAS ID=, KEGG ID=C12210, METLIN ID=63727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"UDP-3-ketoglucose +6.6105","Ionization mode":"+","Mass":"586.0262","Retention Time":"6.6105","Score":"37.9","KEGG ID":"C12210","MS1 Composite Spectrum":"(587.0329, 40772.24)(588.0321, 1497.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O17 P2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Undecanedioic acid","Annotations":"Undecanedioic acid [ C11 H20 O4, overall=48.68, db=48.68, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ]","CAS Number":"1852-04-6","ChEBI ID":"","Compound Name":"Undecanedioic acid","Ionization mode":"+","Mass":"216.1364","Retention Time":"5.6275","Score":"48.68","KEGG ID":"","MS1 Composite Spectrum":"(199.1332, 4390.77)(200.1324, 1456.42)(239.1278, 2972.7)(217.1448, 1755.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O4","Frequency":"2","HMP ID":"HMDB00888","LMP ID":"LMFA01170007"},{"Metabolite":"Uplandicine +3.319","Annotations":"Uplandicine [ C17 H27 N O7, overall=70.35, db=70.35, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ]","CAS Number":"74202-10-1","ChEBI ID":"","Compound Name":"Uplandicine +3.319","Ionization mode":"+","Mass":"374.2049","Retention Time":"3.319","Score":"70.35","KEGG ID":"C10412","MS1 Composite Spectrum":"(375.2122, 7654.62)(376.2166, 2195.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Uplandicine +6.028","Annotations":"Uplandicine [ C17 H27 N O7, overall=45.42, db=45.42, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ]","CAS Number":"74202-10-1","ChEBI ID":"","Compound Name":"Uplandicine +6.028","Ionization mode":"+","Mass":"357.1794","Retention Time":"6.028","Score":"45.42","KEGG ID":"C10412","MS1 Composite Spectrum":"(380.1692, 1786.66)(358.1884, 3408.6)(359.1924, 1269.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asn Leu +3.98","Annotations":"Val Asn Leu [ C15 H28 N4 O5, overall=85.75, db=85.75, METLIN ID=19089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asn Leu +3.98","Ionization mode":"+","Mass":"344.2059","Retention Time":"3.98","Score":"85.75","KEGG ID":"","MS1 Composite Spectrum":"(367.1941, 1890.97)(345.2132, 13725.49)(346.216, 2491.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Gly Ile +4.1545","Annotations":"Val Gly Ile [ C13 H25 N3 O4, overall=80.75, db=80.75, METLIN ID=21121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Gly Ile +4.1545","Ionization mode":"+","Mass":"287.1852","Retention Time":"4.1545","Score":"80.75","KEGG ID":"","MS1 Composite Spectrum":"(310.1754, 3183.96)(288.192, 9169.35)(289.197, 1530.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Gly Tyr","Annotations":"Val Gly Tyr [ C16 H23 N3 O5, overall=70.00, db=70.00, METLIN ID=21785 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Gly Tyr","Ionization mode":"+","Mass":"354.1894","Retention Time":"3.9559999","Score":"70","KEGG ID":"","MS1 Composite Spectrum":"(355.1967, 13305.72)(356.1999, 3057.42)(357.2081, 2031.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Gly Val","Annotations":"Val Gly Val [ C12 H23 N3 O4, overall=47.35, db=47.35, METLIN ID=23531 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Gly Val","Ionization mode":"+","Mass":"273.1694","Retention Time":"3.72","Score":"47.35","KEGG ID":"","MS1 Composite Spectrum":"(296.1592, 4636.59)(297.1558, 739.0)(274.1764, 11778.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val His Ser","Annotations":"Val His Ser [ C14 H23 N5 O5, overall=43.29, db=43.29, METLIN ID=22324 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val His Ser","Ionization mode":"+","Mass":"341.1668","Retention Time":"5.7915","Score":"43.29","KEGG ID":"","MS1 Composite Spectrum":"(342.1741, 7141.88)(343.1744, 1765.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ile Ser +3.538","Annotations":"Val Ile Ser [ C14 H27 N3 O5, overall=57.02, db=57.02, METLIN ID=18730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ile Ser +3.538","Ionization mode":"+","Mass":"317.1949","Retention Time":"3.538","Score":"57.02","KEGG ID":"","MS1 Composite Spectrum":"(340.1783, 2242.08)(318.2011, 5615.67)(319.2043, 1972.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu -4.356","Annotations":"Val Leu [ C11 H22 N2 O3, overall=83.49, db=83.49, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu -4.356","Ionization mode":"-","Mass":"230.1631","Retention Time":"4.356","Score":"83.49","KEGG ID":"","MS1 Composite Spectrum":"(229.1558, 6838.34)(230.1585, 1126.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr His","Annotations":"Val Tyr His [ C20 H27 N5 O5, overall=43.92, db=43.92, METLIN ID=17347 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr His","Ionization mode":"-","Mass":"417.2052","Retention Time":"6.632","Score":"43.92","KEGG ID":"","MS1 Composite Spectrum":"(416.1979, 4676.89)(417.2005, 1600.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H27 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +3.072","Annotations":"Val Val [ C10 H20 N2 O3, overall=71.89, db=71.89, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +3.072","Ionization mode":"+","Mass":"216.1481","Retention Time":"3.072","Score":"71.89","KEGG ID":"","MS1 Composite Spectrum":"(239.1399, 9171.83)(217.1554, 75040.77)(218.1526, 12421.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val Lys","Annotations":"Val Val Lys [ C16 H32 N4 O4, overall=83.55, db=83.55, METLIN ID=17111 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val Lys","Ionization mode":"+","Mass":"344.2423","Retention Time":"3.4285002","Score":"83.55","KEGG ID":"","MS1 Composite Spectrum":"(345.2488, 19009.64)(346.2525, 3695.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Valerianine","Annotations":"Valerianine [ C11 H15 N O, overall=45.83, db=45.83, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ]","CAS Number":"30634-66-3","ChEBI ID":"","Compound Name":"Valerianine","Ionization mode":"+","Mass":"182.0703","Retention Time":"1.6305","Score":"45.83","KEGG ID":"C09991","MS1 Composite Spectrum":"(200.104, 7933.52)(382.1712, 2313.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Valerianine +2.195","Annotations":"Valerianine [ C11 H15 N O, overall=84.49, db=84.49, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ]","CAS Number":"30634-66-3","ChEBI ID":"","Compound Name":"Valerianine +2.195","Ionization mode":"+","Mass":"199.0966","Retention Time":"2.195","Score":"84.49","KEGG ID":"C09991","MS1 Composite Spectrum":"(200.1038, 13325.51)(201.1071, 1743.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Viloxazine","Annotations":"Viloxazine [ C13 H19 N O3, overall=82.17, db=82.17, CAS ID=46817-91-8, KEGG ID=D08673, METLIN ID=85031 ]","CAS Number":"46817-91-8","ChEBI ID":"","Compound Name":"Viloxazine","Ionization mode":"+","Mass":"237.1368","Retention Time":"3.48","Score":"82.17","KEGG ID":"D08673","MS1 Composite Spectrum":"(238.1441, 26727.21)(239.1454, 3707.82)(255.1702, 3748.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Vismione D","Annotations":"Vismione D [ C25 H30 O5, overall=66.49, db=66.49, CAS ID=87605-72-9, KEGG ID=C09977, METLIN ID=68060 ]","CAS Number":"87605-72-9","ChEBI ID":"","Compound Name":"Vismione D","Ionization mode":"+","Mass":"432.1906","Retention Time":"7.191","Score":"66.49","KEGG ID":"C09977","MS1 Composite Spectrum":"(455.1809, 1386.16)(433.2001, 3410.34)(434.2012, 1215.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Volkenin +1.1385","Annotations":"Volkenin [ C12 H17 N O7, overall=80.29, db=80.29, CAS ID=66575-40-4, KEGG ID=C08344, METLIN ID=66922 ]","CAS Number":"66575-40-4","ChEBI ID":"","Compound Name":"Volkenin +1.1385","Ionization mode":"+","Mass":"287.1009","Retention Time":"1.1385","Score":"80.29","KEGG ID":"C08344","MS1 Composite Spectrum":"(288.1083, 3133.55)(305.1347, 15511.35)(306.1387, 1565.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"V-PYRRO/NO +1.4805","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=83.73, db=83.73, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO +1.4805","Ionization mode":"+","Mass":"157.0856","Retention Time":"1.4805","Score":"83.73","KEGG ID":"","MS1 Composite Spectrum":"(158.093, 19323.51)(159.0963, 1754.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"XCT 790","Annotations":"XCT 790 [ C23 H13 F9 N4 O3 S, overall=39.78, db=39.78, CAS ID=725247-18-7, KEGG ID=C15641, METLIN ID=70994 ]","CAS Number":"725247-18-7","ChEBI ID":"","Compound Name":"XCT 790","Ionization mode":"-","Mass":"596.0613","Retention Time":"5.6025","Score":"39.78","KEGG ID":"C15641","MS1 Composite Spectrum":"(595.0541, 4238.81)(596.0565, 1506.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H13 F9 N4 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Xylobiose","Annotations":"Xylobiose [ C10 H18 O9, overall=46.31, db=46.31, CAS ID=6860-47-5, KEGG ID=C01630, METLIN ID=65624 ]","CAS Number":"6860-47-5","ChEBI ID":"","Compound Name":"Xylobiose","Ionization mode":"+","Mass":"282.0945","Retention Time":"1.0645","Score":"46.31","KEGG ID":"C01630","MS1 Composite Spectrum":"(305.0849, 7667.87)(300.1269, 2179.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zaprinast +0.93700004","Annotations":"Zaprinast [ C13 H13 N5 O2, overall=63.49, db=63.49, CAS ID=37762-06-4, METLIN ID=44292 ]","CAS Number":"37762-06-4","ChEBI ID":"","Compound Name":"Zaprinast +0.93700004","Ionization mode":"+","Mass":"288.1328","Retention Time":"0.93700004","Score":"63.49","KEGG ID":"","MS1 Composite Spectrum":"(289.1401, 18307.72)(290.1427, 5615.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zearalanone +10.401","Annotations":"Zearalanone [ C18 H24 O5, overall=55.59, db=55.59, CAS ID=5975-78-0, KEGG ID=C14754, METLIN ID=70308 ]","CAS Number":"5975-78-0","ChEBI ID":"","Compound Name":"Zearalanone +10.401","Ionization mode":"+","Mass":"320.1636","Retention Time":"10.401","Score":"55.59","KEGG ID":"C14754","MS1 Composite Spectrum":"(343.1509, 1467.85)(338.1977, 3762.57)(339.2006, 1475.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zephyramine","Annotations":"Zephyramine [ C17 H21 N O3, overall=77.04, db=77.04, KEGG ID=C12195, METLIN ID=69359 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Zephyramine","Ionization mode":"+","Mass":"287.1523","Retention Time":"9.77","Score":"77.04","KEGG ID":"C12195","MS1 Composite Spectrum":"(288.1596, 10445.36)(289.1647, 2431.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zuclopenthixol sulfoxide","Annotations":"Zuclopenthixol sulfoxide [ C22 H25 Cl N2 O2 S, overall=56.59, db=56.59, CAS ID=21642-93-3, METLIN ID=3110 ]","CAS Number":"21642-93-3","ChEBI ID":"","Compound Name":"Zuclopenthixol sulfoxide","Ionization mode":"+","Mass":"438.1142","Retention Time":"1.4089999","Score":"56.59","KEGG ID":"","MS1 Composite Spectrum":"(439.1215, 10267.28)(440.1257, 2183.86)(441.1336, 1760.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 Cl N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zygadenine","Annotations":"Zygadenine [ C27 H43 N O7, overall=55.27, db=55.27, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ]","CAS Number":"545-45-9","ChEBI ID":"","Compound Name":"Zygadenine","Ionization mode":"-","Mass":"493.3017","Retention Time":"7.762","Score":"55.27","KEGG ID":"C10831","MS1 Composite Spectrum":"(492.2944, 6785.24)(493.2981, 1998.78)(494.295, 1367.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zygadenine -9.058001","Annotations":"Zygadenine [ C27 H43 N O7, overall=77.15, db=77.15, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ]","CAS Number":"545-45-9","ChEBI ID":"","Compound Name":"Zygadenine -9.058001","Ionization mode":"-","Mass":"493.3017","Retention Time":"9.058001","Score":"77.15","KEGG ID":"C10831","MS1 Composite Spectrum":"(492.2944, 7991.67)(493.3016, 2508.1)(494.2997, 1096.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-8-(2-Carboxy-1-phenylethyl)-3,5,7-trihydroxyflavone delta-lactone","Annotations":"(-)-8-(2-Carboxy-1-phenylethyl)-3,5,7-trihydroxyflavone delta-lactone [ C24 H16 O6, overall=75.80, db=75.80, Lipid ID=LMPK12111648, METLIN ID=50066 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-8-(2-Carboxy-1-phenylethyl)-3,5,7-trihydroxyflavone delta-lactone","Ionization mode":"+","Mass":"400.0941","Retention Time":"3.984","Score":"75.8","KEGG ID":"","MS1 Composite Spectrum":"(401.1014, 11292.36)(402.1067, 2327.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111648"},{"Metabolite":"(-)-erythro-(2R,3R)-Dihydroxybutylamide +1.182","Annotations":"(-)-erythro-(2R,3R)-Dihydroxybutylamide [ C4 H9 N O3, overall=47.62, db=47.62, KEGG ID=C11108, METLIN ID=68849 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-erythro-(2R,3R)-Dihydroxybutylamide +1.182","Ionization mode":"+","Mass":"119.0583","Retention Time":"1.182","Score":"47.62","KEGG ID":"C11108","MS1 Composite Spectrum":"(142.0476, 1702.99)(120.0655, 7029.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Fusidic acid","Annotations":"(-)-Fusidic acid [ C31 H48 O6, overall=67.28, db=67.28, KEGG ID=C06694, METLIN ID=53761 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Fusidic acid","Ionization mode":"+","Mass":"538.3251","Retention Time":"6.795","Score":"67.28","KEGG ID":"C06694","MS1 Composite Spectrum":"(539.3324, 5586.75)(540.3358, 2152.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H48 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Fusidic acid +6.89","Annotations":"(-)-Fusidic acid [ C31 H48 O6, overall=85.43, db=85.43, KEGG ID=C06694, METLIN ID=53761 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Fusidic acid +6.89","Ionization mode":"+","Mass":"538.3253","Retention Time":"6.89","Score":"85.43","KEGG ID":"C06694","MS1 Composite Spectrum":"(539.3326, 25047.77)(540.3352, 8154.49)(541.336, 2546.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H48 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Illudin M +5.608","Annotations":"(-)-Illudin M [ C15 H20 O3, overall=44.37, db=44.37, KEGG ID=C09687, METLIN ID=53504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Illudin M +5.608","Ionization mode":"+","Mass":"248.1423","Retention Time":"5.608","Score":"44.37","KEGG ID":"C09687","MS1 Composite Spectrum":"(249.1496, 6243.79)(250.1552, 2425.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Kanshone A +9.919","Annotations":"(-)-Kanshone A [ C15 H24 O2, overall=32.61, db=32.61, METLIN ID=53426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Kanshone A +9.919","Ionization mode":"+","Mass":"236.1782","Retention Time":"9.919","Score":"32.61","KEGG ID":"","MS1 Composite Spectrum":"(237.1845, 1843.23)(254.2135, 1927.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-menthyl beta-D-glucoside","Annotations":"(-)-menthyl beta-D-glucoside [ C16 H30 O6, overall=46.91, db=46.91, KEGG ID=C03962, METLIN ID=53320 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-menthyl beta-D-glucoside","Ionization mode":"+","Mass":"318.2044","Retention Time":"7.769","Score":"46.91","KEGG ID":"C03962","MS1 Composite Spectrum":"(341.1941, 3047.75)(336.2376, 4395.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Methallenestrilphenol","Annotations":"(-)-Methallenestrilphenol [ C17 H20 O3, overall=59.14, db=59.14, KEGG ID=C15153, METLIN ID=70643 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Methallenestrilphenol","Ionization mode":"+","Mass":"272.1388","Retention Time":"3.2","Score":"59.14","KEGG ID":"C15153","MS1 Composite Spectrum":"(295.1303, 2661.83)(273.1454, 11404.59)(274.1485, 2274.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Methallenestrilphenol +4.569","Annotations":"(-)-Methallenestrilphenol [ C17 H20 O3, overall=71.47, db=71.47, KEGG ID=C15153, METLIN ID=70643 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Methallenestrilphenol +4.569","Ionization mode":"+","Mass":"294.1216","Retention Time":"4.569","Score":"71.47","KEGG ID":"C15153","MS1 Composite Spectrum":"(295.1289, 7420.87)(296.1367, 1666.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Pinoresinol glucoside","Annotations":"(-)-Pinoresinol glucoside [ C26 H32 O11, overall=57.76, db=57.76, KEGG ID=C17529, METLIN ID=71761 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Pinoresinol glucoside","Ionization mode":"-","Mass":"260.0988","Retention Time":"1.61","Score":"57.76","KEGG ID":"C17529","MS1 Composite Spectrum":"(519.1909, 5188.37)(520.1943, 1491.07)(259.0902, 1325.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Salvisyriacolide -6.902","Annotations":"(-)-Salvisyriacolide [ C25 H40 O6, overall=92.47, db=92.47, METLIN ID=53744 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Salvisyriacolide -6.902","Ionization mode":"-","Mass":"436.2806","Retention Time":"6.902","Score":"92.47","KEGG ID":"","MS1 Composite Spectrum":"(435.2734, 16301.49)(436.277, 4497.41)(437.2801, 1019.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Spongiane-15,16-diol","Annotations":"(-)-Spongiane-15,16-diol [ C20 H34 O3, overall=63.87, db=63.87, METLIN ID=53625 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Spongiane-15,16-diol","Ionization mode":"-","Mass":"322.2499","Retention Time":"11.529","Score":"63.87","KEGG ID":"","MS1 Composite Spectrum":"(321.2426, 4579.57)(322.2457, 1602.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone","Annotations":"(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone [ C17 H30 O, overall=79.18, db=79.18, KEGG ID=C15464, METLIN ID=70928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone","Ionization mode":"+","Mass":"272.211","Retention Time":"4.998","Score":"79.18","KEGG ID":"C15464","MS1 Composite Spectrum":"(273.2183, 6499.59)(274.22, 1331.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-2,7-Dideoxypancratistatin","Annotations":"(+)-2,7-Dideoxypancratistatin [ C14 H15 N O6, overall=46.78, db=46.78, KEGG ID=C12256, METLIN ID=69398 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-2,7-Dideoxypancratistatin","Ionization mode":"+","Mass":"138.0327","Retention Time":"3.595","Score":"46.78","KEGG ID":"C12256","MS1 Composite Spectrum":"(156.067, 1917.18)(294.0977, 2404.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H15 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-3,7(11)-Acoradiene","Annotations":"(+)-3,7(11)-Acoradiene [ C15 H22 O, overall=40.88, db=40.88, METLIN ID=53522 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-3,7(11)-Acoradiene","Ionization mode":"+","Mass":"218.1676","Retention Time":"10.614","Score":"40.88","KEGG ID":"","MS1 Composite Spectrum":"(201.1633, 1828.29)(219.1756, 2758.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-3-hydroxy pelargonic acid","Annotations":"(+)-3-hydroxy pelargonic acid [ C9 H18 O3, overall=45.84, db=45.84, Lipid ID=LMFA01050025, METLIN ID=35407 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-3-hydroxy pelargonic acid","Ionization mode":"+","Mass":"174.126","Retention Time":"1.622","Score":"45.84","KEGG ID":"","MS1 Composite Spectrum":"(371.239, 3795.67)(372.2355, 1701.44)(192.16, 15736.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050025"},{"Metabolite":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid +11.864","Annotations":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid [ C20 H30 O3, overall=51.18, db=51.18, METLIN ID=53636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid +11.864","Ionization mode":"+","Mass":"318.2177","Retention Time":"11.864","Score":"51.18","KEGG ID":"","MS1 Composite Spectrum":"(319.225, 4043.64)(320.2314, 2310.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Echinoisoflavanone","Annotations":"(+)-Echinoisoflavanone [ C22 H24 O7, overall=75.92, db=75.92, Lipid ID=LMPK12050508, METLIN ID=48012 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Echinoisoflavanone","Ionization mode":"+","Mass":"417.1787","Retention Time":"4.66","Score":"75.92","KEGG ID":"","MS1 Composite Spectrum":"(418.186, 12181.22)(419.1893, 3743.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050508"},{"Metabolite":"(+)-Eudesmin -5.608","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=69.32, db=69.32, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -5.608","Ionization mode":"-","Mass":"386.1749","Retention Time":"5.608","Score":"69.32","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1677, 3730.77)(386.1706, 1073.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin -6.745","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=66.92, db=66.92, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -6.745","Ionization mode":"-","Mass":"386.1745","Retention Time":"6.745","Score":"66.92","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1673, 2957.02)(386.1731, 752.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Muscarine","Annotations":"(+)-Muscarine [ C9 H20 N O2, overall=43.05, db=43.05, CAS ID=24570-49-8, METLIN ID=64739 ]","CAS Number":"24570-49-8","ChEBI ID":"","Compound Name":"(+)-Muscarine","Ionization mode":"+","Mass":"156.1165","Retention Time":"6.565","Score":"43.05","KEGG ID":"","MS1 Composite Spectrum":"(179.1077, 1238.34)(174.1498, 2659.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Neomenthol","Annotations":"(+)-Neomenthol [ C10 H20 O, overall=56.88, db=56.88, KEGG ID=C00553, METLIN ID=41064 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Neomenthol","Ionization mode":"-","Mass":"156.1512","Retention Time":"9.241","Score":"56.88","KEGG ID":"C00553","MS1 Composite Spectrum":"(155.1445, 982.8)(201.1492, 2995.69)(202.154, 1042.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Plicamine","Annotations":"(+)-Plicamine [ C26 H26 N2 O6, overall=54.46, db=54.46, KEGG ID=C12254, METLIN ID=69396 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Plicamine","Ionization mode":"-","Mass":"522.1988","Retention Time":"3.507","Score":"54.46","KEGG ID":"C12254","MS1 Composite Spectrum":"(521.1915, 2043.0)(522.1934, 979.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Plicamine -7.144","Annotations":"(+)-Plicamine [ C26 H26 N2 O6, overall=89.58, db=89.58, KEGG ID=C12254, METLIN ID=69396 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Plicamine -7.144","Ionization mode":"-","Mass":"522.202","Retention Time":"7.144","Score":"89.58","KEGG ID":"C12254","MS1 Composite Spectrum":"(521.1947, 5597.59)(522.1984, 1934.67)(523.1996, 548.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Sceletium A4","Annotations":"(+)-Sceletium A4 [ C20 H24 N2 O2, overall=68.70, db=68.70, KEGG ID=C12259, METLIN ID=69401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Sceletium A4","Ionization mode":"+","Mass":"341.2123","Retention Time":"5.433","Score":"68.7","KEGG ID":"C12259","MS1 Composite Spectrum":"(342.2196, 13032.78)(343.2218, 3729.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Syringaresinol","Annotations":"(+)-Syringaresinol [ C22 H26 O8, overall=57.36, db=57.36, CAS ID=21453-69-0, KEGG ID=C10889, METLIN ID=68659 ]","CAS Number":"21453-69-0","ChEBI ID":"","Compound Name":"(+)-Syringaresinol","Ionization mode":"-","Mass":"418.1649","Retention Time":"6.021","Score":"57.36","KEGG ID":"C10889","MS1 Composite Spectrum":"(417.1576, 3279.28)(418.1613, 1167.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Veraguensin +1.618","Annotations":"(+)-Veraguensin [ C22 H28 O5, overall=48.67, db=48.67, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ]","CAS Number":"19950-55-1","ChEBI ID":"","Compound Name":"(+)-Veraguensin +1.618","Ionization mode":"+","Mass":"372.1938","Retention Time":"1.618","Score":"48.67","KEGG ID":"C10892","MS1 Composite Spectrum":"(373.201, 4304.84)(374.2008, 2202.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Vestitol","Annotations":"(+)-Vestitol [ C16 H16 O4, overall=47.36, db=47.36, Lipid ID=LMPK12080026, KEGG ID=C10540, METLIN ID=48271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Vestitol","Ionization mode":"+","Mass":"272.1017","Retention Time":"1.329","Score":"47.36","KEGG ID":"C10540","MS1 Composite Spectrum":"(273.1091, 2134.15)(290.1354, 11170.93)(291.1358, 1980.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12080026"},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +5.747","Annotations":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=84.88, db=84.88, KEGG ID=C04875, METLIN ID=66272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +5.747","Ionization mode":"+","Mass":"293.1994","Retention Time":"5.747","Score":"84.88","KEGG ID":"C04875","MS1 Composite Spectrum":"(294.2066, 12525.75)(295.2092, 2552.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol +13.735","Annotations":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=3.48, db=3.48, KEGG ID=C04166, METLIN ID=66125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol +13.735","Ionization mode":"+","Mass":"224.139","Retention Time":"13.735","Score":"3.48","KEGG ID":"C04166","MS1 Composite Spectrum":"(242.1735, 1533.09)(449.2845, 2037.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol -5.134","Annotations":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=76.69, db=76.69, KEGG ID=C04166, METLIN ID=66125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol -5.134","Ionization mode":"-","Mass":"270.1457","Retention Time":"5.134","Score":"76.69","KEGG ID":"C04166","MS1 Composite Spectrum":"(269.1384, 3440.11)(270.142, 689.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(±)-Desethylhydroxychloroquine","Annotations":"(±)-Desethylhydroxychloroquine [ C16 H22 Cl N3 O, overall=56.61, db=56.61, CAS ID=4298-15-1, METLIN ID=3186 ]","CAS Number":"4298-15-1","ChEBI ID":"","Compound Name":"(±)-Desethylhydroxychloroquine","Ionization mode":"+","Mass":"307.1451","Retention Time":"5.456","Score":"56.61","KEGG ID":"","MS1 Composite Spectrum":"(308.1526, 9716.63)(309.157, 2061.23)(615.2961, 3783.19)(616.2965, 1615.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III acid diol","Annotations":"(10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=46.77, db=46.77, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III acid diol","Ionization mode":"+","Mass":"270.1845","Retention Time":"9.512","Score":"46.77","KEGG ID":"C16506","MS1 Composite Spectrum":"(293.1728, 1852.75)(271.1929, 1616.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.069","Annotations":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=53.39, db=53.39, CAS ID=819850-13-0, METLIN ID=44983 ]","CAS Number":"819850-13-0","ChEBI ID":"","Compound Name":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.069","Ionization mode":"+","Mass":"231.1152","Retention Time":"1.069","Score":"53.39","KEGG ID":"","MS1 Composite Spectrum":"(232.1225, 6177.35)(233.116, 1882.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.413","Annotations":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=50.42, db=50.42, CAS ID=819850-13-0, METLIN ID=44983 ]","CAS Number":"819850-13-0","ChEBI ID":"","Compound Name":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.413","Ionization mode":"+","Mass":"231.112","Retention Time":"4.413","Score":"50.42","KEGG ID":"","MS1 Composite Spectrum":"(232.1193, 6508.18)(233.1277, 2533.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +10.604","Annotations":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=60.98, db=60.98, Lipid ID=LMFA02010014, METLIN ID=74959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +10.604","Ionization mode":"+","Mass":"268.2041","Retention Time":"10.604","Score":"60.98","KEGG ID":"","MS1 Composite Spectrum":"(269.2114, 5705.94)(270.2145, 2130.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010014"},{"Metabolite":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate +4.979","Annotations":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate [ C11 H12 O6, overall=24.39, db=24.39, CAS ID=, KEGG ID=C05817, METLIN ID=63986 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate +4.979","Ionization mode":"+","Mass":"240.0651","Retention Time":"4.979","Score":"24.39","KEGG ID":"C05817","MS1 Composite Spectrum":"(263.053, 2204.63)(241.0734, 2278.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.414","Annotations":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate [ C11 H12 O6, overall=44.37, db=44.37, CAS ID=, KEGG ID=C05817, METLIN ID=63986 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.414","Ionization mode":"-","Mass":"240.065","Retention Time":"3.414","Score":"44.37","KEGG ID":"C05817","MS1 Composite Spectrum":"(239.057, 2192.13)(299.0809, 951.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.565","Annotations":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate [ C11 H12 O6, overall=44.69, db=44.69, CAS ID=, KEGG ID=C05817, METLIN ID=63986 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.565","Ionization mode":"-","Mass":"240.0628","Retention Time":"3.565","Score":"44.69","KEGG ID":"C05817","MS1 Composite Spectrum":"(239.0561, 1753.56)(240.0545, 577.45)(285.0578, 604.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate","Annotations":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=43.34, db=43.34, KEGG ID=C19831, METLIN ID=73385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate","Ionization mode":"+","Mass":"155.0591","Retention Time":"3.273","Score":"43.34","KEGG ID":"C19831","MS1 Composite Spectrum":"(178.0479, 1554.43)(156.0664, 9475.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate +1.123","Annotations":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=47.52, db=47.52, KEGG ID=C19831, METLIN ID=73385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate +1.123","Ionization mode":"+","Mass":"155.0588","Retention Time":"1.123","Score":"47.52","KEGG ID":"C19831","MS1 Composite Spectrum":"(156.0674, 2114.27)(173.0922, 4659.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.634","Annotations":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=68.27, db=68.27, KEGG ID=C19831, METLIN ID=73385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.634","Ionization mode":"-","Mass":"201.0636","Retention Time":"1.634","Score":"68.27","KEGG ID":"C19831","MS1 Composite Spectrum":"(200.0563, 5967.86)(201.0556, 865.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol","Annotations":"(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol [ C24 H36 O2, overall=46.15, db=46.15, Lipid ID=LMST03020688, METLIN ID=57900 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol","Ionization mode":"+","Mass":"339.2461","Retention Time":"10.666","Score":"46.15","KEGG ID":"","MS1 Composite Spectrum":"(340.2542, 3442.73)(357.2781, 4720.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST03020688"},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=79.44, db=79.44, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid","Ionization mode":"+","Mass":"240.1732","Retention Time":"6.127","Score":"79.44","KEGG ID":"","MS1 Composite Spectrum":"(223.1698, 7837.14)(224.1753, 1938.35)(241.1805, 10978.67)(242.1841, 2207.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +0.928","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=80.81, db=80.81, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +0.928","Ionization mode":"+","Mass":"262.1534","Retention Time":"0.928","Score":"80.81","KEGG ID":"","MS1 Composite Spectrum":"(263.1607, 14284.72)(264.1639, 1869.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.7","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=82.78, db=82.78, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.7","Ionization mode":"-","Mass":"286.1774","Retention Time":"5.7","Score":"82.78","KEGG ID":"","MS1 Composite Spectrum":"(285.1701, 9905.76)(286.1734, 1863.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate","Annotations":"(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate [ C8 H10 Cl2 O2, overall=56.46, db=56.46, KEGG ID=C19844, METLIN ID=73392 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate","Ionization mode":"-","Mass":"208.0039","Retention Time":"3.416","Score":"56.46","KEGG ID":"C19844","MS1 Composite Spectrum":"(206.9966, 36409.02)(207.9996, 2631.12)(208.9938, 1935.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 Cl2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +6.723","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=76.35, db=76.35, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +6.723","Ionization mode":"+","Mass":"408.2874","Retention Time":"6.723","Score":"76.35","KEGG ID":"","MS1 Composite Spectrum":"(431.2765, 17757.81)(432.2797, 5716.3)(839.5647, 4928.08)(840.5616, 2782.0)(426.3218, 4031.95)(427.3245, 1425.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.21","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=79.80, db=79.80, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.21","Ionization mode":"+","Mass":"425.3137","Retention Time":"7.21","Score":"79.8","KEGG ID":"","MS1 Composite Spectrum":"(426.321, 9798.99)(427.3243, 2913.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.783","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=97.15, db=97.15, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.783","Ionization mode":"+","Mass":"408.2886","Retention Time":"7.783","Score":"97.15","KEGG ID":"","MS1 Composite Spectrum":"(409.2942, 1855.29)(426.3224, 358610.44)(427.325, 103478.84)(428.3275, 16468.92)(429.3298, 2254.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.748","Annotations":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=71.44, db=71.44, METLIN ID=42697 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.748","Ionization mode":"-","Mass":"408.2863","Retention Time":"8.748","Score":"71.44","KEGG ID":"","MS1 Composite Spectrum":"(407.279, 4100.69)(408.2815, 1285.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +8.265","Annotations":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=64.86, db=64.86, Lipid ID=LMST05040007, METLIN ID=57993 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +8.265","Ionization mode":"+","Mass":"557.3389","Retention Time":"8.265","Score":"64.86","KEGG ID":"","MS1 Composite Spectrum":"(558.344, 1157.44)(575.373, 5153.2)(576.3746, 1891.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H51 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040007"},{"Metabolite":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.952","Annotations":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone [ C19 H18 O3, overall=82.34, db=82.34, CAS ID=52490-15-0, KEGG ID=C15049, METLIN ID=70543 ]","CAS Number":"52490-15-0","ChEBI ID":"","Compound Name":"(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.952","Ionization mode":"+","Mass":"316.107","Retention Time":"11.952","Score":"82.34","KEGG ID":"C15049","MS1 Composite Spectrum":"(317.1143, 8205.83)(318.1194, 1676.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.013","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=46.23, db=46.23, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.013","Ionization mode":"+","Mass":"99.0681","Retention Time":"1.013","Score":"46.23","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0756, 1841.82)(117.1018, 2527.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.259","Annotations":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=67.05, db=67.05, Lipid ID=LMPK12140130, METLIN ID=52620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.259","Ionization mode":"-","Mass":"330.1091","Retention Time":"6.259","Score":"67.05","KEGG ID":"","MS1 Composite Spectrum":"(329.1018, 2524.98)(330.1059, 740.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140130"},{"Metabolite":"(2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate","Annotations":"(2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate [ C16 H21 N O2 S, overall=47.24, db=47.24, METLIN ID=65472 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate","Ionization mode":"+","Mass":"308.155","Retention Time":"5.647","Score":"47.24","KEGG ID":"","MS1 Composite Spectrum":"(309.1628, 3978.95)(617.3127, 1576.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(2R,4S)-2,4-Diaminopentanoate","Annotations":"(2R,4S)-2,4-Diaminopentanoate [ C5 H12 N2 O2, overall=79.28, db=79.28, CAS ID=, KEGG ID=C03943, METLIN ID=63633 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R,4S)-2,4-Diaminopentanoate","Ionization mode":"-","Mass":"132.0889","Retention Time":"0.951","Score":"79.28","KEGG ID":"C03943","MS1 Composite Spectrum":"(131.0817, 14180.92)(132.0837, 1248.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(2S)-5,6,7,8,4'-Pentamethoxyflavanone","Annotations":"(2S)-5,6,7,8,4'-Pentamethoxyflavanone [ C20 H22 O7, overall=55.96, db=55.96, Lipid ID=LMPK12140686, METLIN ID=53163 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S)-5,6,7,8,4'-Pentamethoxyflavanone","Ionization mode":"+","Mass":"391.1596","Retention Time":"1.393","Score":"55.96","KEGG ID":"","MS1 Composite Spectrum":"(392.1669, 5265.93)(393.1801, 2519.27)(394.177, 2052.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140686"},{"Metabolite":"(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside)","Annotations":"(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) [ C30 H28 O13, overall=61.59, db=61.59, Lipid ID=LMPK12140376, METLIN ID=52860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside)","Ionization mode":"-","Mass":"642.1571","Retention Time":"5.176","Score":"61.59","KEGG ID":"","MS1 Composite Spectrum":"(641.1498, 3135.01)(642.1518, 1297.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H28 O13","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140376"},{"Metabolite":"(2S,2'S)-Oscillol 2,2'-di(?-L-fucoside)","Annotations":"(2S,2'S)-Oscillol 2,2'-di(?-L-fucoside) [ C52 H76 O12, overall=43.67, db=43.67, CAS ID=, KEGG ID=C16275, METLIN ID=64125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,2'S)-Oscillol 2,2'-di(?-L-fucoside)","Ionization mode":"+","Mass":"892.5385","Retention Time":"11.743","Score":"43.67","KEGG ID":"C16275","MS1 Composite Spectrum":"(893.5458, 6632.29)(894.5477, 2011.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H76 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid +5.332","Annotations":"(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid [ C16 H28 O7, overall=47.45, db=47.45, Lipid ID=LMFA01170074, KEGG ID=C04655, METLIN ID=45917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid +5.332","Ionization mode":"+","Mass":"332.1845","Retention Time":"5.332","Score":"47.45","KEGG ID":"C04655","MS1 Composite Spectrum":"(350.2197, 1662.23)(682.4006, 1715.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O7","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170074"},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline +1.388","Annotations":"(2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=40.27, db=40.27, KEGG ID=C17366, METLIN ID=71640 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,5S)-trans-Carboxymethylproline +1.388","Ionization mode":"+","Mass":"151.0879","Retention Time":"1.388","Score":"40.27","KEGG ID":"C17366","MS1 Composite Spectrum":"(174.0773, 11732.33)(325.1613, 1667.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(3a,5b,7b,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester-3,7,12-trihydroxy-Cholan","Annotations":"(3a,5b,7b,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester-3,7,12-trihydroxy-Cholan [ C33 H44 N2 O9, overall=42.86, db=42.86, CAS ID=, METLIN ID=6688, HMP ID=HMDB02461 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3a,5b,7b,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester-3,7,12-trihydroxy-Cholan","Ionization mode":"-","Mass":"672.3307","Retention Time":"3.446","Score":"42.86","KEGG ID":"","MS1 Composite Spectrum":"(671.3234, 2196.61)(672.3263, 975.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N2 O9","Frequency":"1","HMP ID":"HMDB02461","LMP ID":""},{"Metabolite":"(3-Hydroxyphenyl)trimethylammonium","Annotations":"(3-Hydroxyphenyl)trimethylammonium [ C9 H14 N O, overall=64.32, db=64.32, CAS ID=3483-84-9, METLIN ID=1493 ]","CAS Number":"3483-84-9","ChEBI ID":"","Compound Name":"(3-Hydroxyphenyl)trimethylammonium","Ionization mode":"+","Mass":"134.0727","Retention Time":"1.63","Score":"64.32","KEGG ID":"","MS1 Composite Spectrum":"(152.107, 6547.1)(153.1089, 1398.6)(269.1496, 2523.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(3-Methylcrotonyl)glycine methyl ester","Annotations":"(3-Methylcrotonyl)glycine methyl ester [ C8 H13 N O3, overall=29.91, db=29.91, METLIN ID=6386, HMP ID=HMDB01910 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3-Methylcrotonyl)glycine methyl ester","Ionization mode":"-","Mass":"217.0943","Retention Time":"1.615","Score":"29.91","KEGG ID":"","MS1 Composite Spectrum":"(216.0871, 2303.71)(217.0824, 628.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O3","Frequency":"1","HMP ID":"HMDB01910","LMP ID":""},{"Metabolite":"(3-Phenylpropionyl)glycine methyl ester","Annotations":"(3-Phenylpropionyl)glycine methyl ester [ C12 H15 N O3, overall=79.96, db=79.96, METLIN ID=6387, HMP ID=HMDB01911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3-Phenylpropionyl)glycine methyl ester","Ionization mode":"-","Mass":"267.11","Retention Time":"4.314","Score":"79.96","KEGG ID":"","MS1 Composite Spectrum":"(266.1027, 6075.46)(267.1044, 876.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O3","Frequency":"1","HMP ID":"HMDB01911","LMP ID":""},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid +5.068","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=43.34, db=43.34, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid +5.068","Ionization mode":"+","Mass":"184.1108","Retention Time":"5.068","Score":"43.34","KEGG ID":"C11405","MS1 Composite Spectrum":"(185.1181, 3204.16)(202.1447, 4819.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid +6.89","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=60.08, db=60.08, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid +6.89","Ionization mode":"+","Mass":"184.1107","Retention Time":"6.89","Score":"60.08","KEGG ID":"C11405","MS1 Composite Spectrum":"(185.118, 6097.16)(186.1203, 1533.04)(202.1443, 1506.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -6.293","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=59.11, db=59.11, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid -6.293","Ionization mode":"-","Mass":"244.1302","Retention Time":"6.293","Score":"59.11","KEGG ID":"C11405","MS1 Composite Spectrum":"(243.1229, 2347.32)(244.1247, 553.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"(3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol","Annotations":"(3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol [ C40 H56 O2, overall=55.10, db=55.10, CAS ID=32449-88-0, METLIN ID=58156, HMP ID=HMDB03451 ]","CAS Number":"32449-88-0","ChEBI ID":"","Compound Name":"(3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol","Ionization mode":"+","Mass":"590.4139","Retention Time":"6.16","Score":"55.1","KEGG ID":"","MS1 Composite Spectrum":"(591.4212, 3511.91)(592.4194, 1345.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H56 O2","Frequency":"1","HMP ID":"HMDB03451","LMP ID":""},{"Metabolite":"(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid +1.624","Annotations":"(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid [ C17 H30 O7, overall=52.18, db=52.18, Lipid ID=LMFA01170075, KEGG ID=C04529, METLIN ID=45918 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid +1.624","Ionization mode":"+","Mass":"368.1827","Retention Time":"1.624","Score":"52.18","KEGG ID":"C04529","MS1 Composite Spectrum":"(369.19, 4358.19)(370.1902, 2700.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O7","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170075"},{"Metabolite":"(4E,6E,d14:2) sphingosine","Annotations":"(4E,6E,d14:2) sphingosine [ C14 H27 N O2, overall=45.26, db=45.26, Lipid ID=LMSP01080007, METLIN ID=53907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,6E,d14:2) sphingosine","Ionization mode":"+","Mass":"241.2038","Retention Time":"13.737","Score":"45.26","KEGG ID":"","MS1 Composite Spectrum":"(264.194, 1217.78)(242.2107, 1849.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080007"},{"Metabolite":"(4E,6E,d14:2) sphingosine +9.336","Annotations":"(4E,6E,d14:2) sphingosine [ C14 H27 N O2, overall=46.38, db=46.38, Lipid ID=LMSP01080007, METLIN ID=53907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,6E,d14:2) sphingosine +9.336","Ionization mode":"+","Mass":"241.2045","Retention Time":"9.336","Score":"46.38","KEGG ID":"","MS1 Composite Spectrum":"(264.1932, 2176.01)(242.212, 5032.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080007"},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine +8.002","Annotations":"(4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=84.82, db=84.82, Lipid ID=LMSP01080013, METLIN ID=53913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,8E,10E-d18:3)sphingosine +8.002","Ionization mode":"+","Mass":"312.278","Retention Time":"8.002","Score":"84.82","KEGG ID":"","MS1 Composite Spectrum":"(313.2853, 50885.8)(314.2879, 11138.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080013"},{"Metabolite":"(6S)-dehydrovomifoliol +13.435","Annotations":"(6S)-dehydrovomifoliol [ C13 H18 O3, overall=46.41, db=46.41, KEGG ID=C02533, METLIN ID=53371 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(6S)-dehydrovomifoliol +13.435","Ionization mode":"+","Mass":"222.125","Retention Time":"13.435","Score":"46.41","KEGG ID":"C02533","MS1 Composite Spectrum":"(245.1139, 1436.12)(240.1589, 1873.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(8)-Gingerol","Annotations":"(8)-Gingerol [ C19 H30 O4, overall=37.10, db=37.10, CAS ID=23513-08-8, KEGG ID=C17495, METLIN ID=71735 ]","CAS Number":"23513-08-8","ChEBI ID":"","Compound Name":"(8)-Gingerol","Ionization mode":"+","Mass":"344.1946","Retention Time":"3.605","Score":"37.1","KEGG ID":"C17495","MS1 Composite Spectrum":"(345.2019, 5497.13)(346.2011, 1916.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(8)-Gingerol +10.237","Annotations":"(8)-Gingerol [ C19 H30 O4, overall=39.13, db=39.13, CAS ID=23513-08-8, KEGG ID=C17495, METLIN ID=71735 ]","CAS Number":"23513-08-8","ChEBI ID":"","Compound Name":"(8)-Gingerol +10.237","Ionization mode":"+","Mass":"322.2132","Retention Time":"10.237","Score":"39.13","KEGG ID":"C17495","MS1 Composite Spectrum":"(345.2048, 1915.15)(323.22, 3876.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(8)-Gingerol -6.614","Annotations":"(8)-Gingerol [ C19 H30 O4, overall=68.93, db=68.93, CAS ID=23513-08-8, KEGG ID=C17495, METLIN ID=71735 ]","CAS Number":"23513-08-8","ChEBI ID":"","Compound Name":"(8)-Gingerol -6.614","Ionization mode":"-","Mass":"322.2133","Retention Time":"6.614","Score":"68.93","KEGG ID":"C17495","MS1 Composite Spectrum":"(321.2061, 3007.08)(322.2089, 884.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(9R,13R)-1a,1b-dihomo-jasmonic acid","Annotations":"(9R,13R)-1a,1b-dihomo-jasmonic acid [ C14 H22 O3, overall=76.86, db=76.86, Lipid ID=LMFA02010010, METLIN ID=36062 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(9R,13R)-1a,1b-dihomo-jasmonic acid","Ionization mode":"+","Mass":"260.1382","Retention Time":"2.993","Score":"76.86","KEGG ID":"","MS1 Composite Spectrum":"(261.1454, 9734.09)(262.1505, 1967.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010010"},{"Metabolite":"(9S,13S)-10-oxo-11-phytoenoic acid","Annotations":"(9S,13S)-10-oxo-11-phytoenoic acid [ C18 H30 O3, overall=84.67, db=84.67, Lipid ID=LMFA02010003, METLIN ID=36055 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(9S,13S)-10-oxo-11-phytoenoic acid","Ionization mode":"+","Mass":"294.2197","Retention Time":"7.539","Score":"84.67","KEGG ID":"","MS1 Composite Spectrum":"(277.2164, 3264.11)(295.2269, 9540.61)(296.2305, 2077.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010003"},{"Metabolite":"(9S,13S)-10-oxo-11-phytoenoic acid +13.735","Annotations":"(9S,13S)-10-oxo-11-phytoenoic acid [ C18 H30 O3, overall=55.96, db=55.96, Lipid ID=LMFA02010003, METLIN ID=36055 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(9S,13S)-10-oxo-11-phytoenoic acid +13.735","Ionization mode":"+","Mass":"294.2202","Retention Time":"13.735","Score":"55.96","KEGG ID":"","MS1 Composite Spectrum":"(295.2275, 4354.3)(296.2291, 2077.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010003"},{"Metabolite":"(9S,13S)-10-oxo-11-phytoenoic acid +8.044","Annotations":"(9S,13S)-10-oxo-11-phytoenoic acid [ C18 H30 O3, overall=69.56, db=69.56, Lipid ID=LMFA02010003, METLIN ID=36055 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(9S,13S)-10-oxo-11-phytoenoic acid +8.044","Ionization mode":"+","Mass":"312.2303","Retention Time":"8.044","Score":"69.56","KEGG ID":"","MS1 Composite Spectrum":"(295.2269, 6174.07)(296.2312, 1854.71)(313.2384, 1686.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010003"},{"Metabolite":"(Ac)2-L-Lys-D-Ala","Annotations":"(Ac)2-L-Lys-D-Ala [ C13 H23 N3 O5, overall=47.54, db=47.54, KEGG ID=C02487, METLIN ID=65775 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(Ac)2-L-Lys-D-Ala","Ionization mode":"+","Mass":"301.1641","Retention Time":"3.605","Score":"47.54","KEGG ID":"C02487","MS1 Composite Spectrum":"(324.1542, 1762.28)(302.1712, 5262.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +1.139","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=43.48, db=43.48, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ]","CAS Number":"81135-57-1","ChEBI ID":"","Compound Name":"(E)-2-Butenyl-4-methyl-threonine +1.139","Ionization mode":"+","Mass":"187.119","Retention Time":"1.139","Score":"43.48","KEGG ID":"C12029","MS1 Composite Spectrum":"(210.1074, 2071.89)(188.1272, 3009.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine -5.175","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=75.46, db=75.46, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ]","CAS Number":"81135-57-1","ChEBI ID":"","Compound Name":"(E)-2-Butenyl-4-methyl-threonine -5.175","Ionization mode":"-","Mass":"187.1207","Retention Time":"5.175","Score":"75.46","KEGG ID":"C12029","MS1 Composite Spectrum":"(186.1135, 3928.95)(187.1149, 601.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-3-methylglutaconic acid","Annotations":"(E)-3-methylglutaconic acid [ C6 H8 O4, overall=47.54, db=47.54, Lipid ID=LMFA01170068, METLIN ID=45911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(E)-3-methylglutaconic acid","Ionization mode":"+","Mass":"144.0423","Retention Time":"1.329","Score":"47.54","KEGG ID":"","MS1 Composite Spectrum":"(162.0762, 9152.18)(289.0905, 2173.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170068"},{"Metabolite":"(E)-4-stilbenol","Annotations":"(E)-4-stilbenol [ C14 H12 O, overall=63.63, db=63.63, Lipid ID=LMPK13090024, KEGG ID=C14763, METLIN ID=53251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(E)-4-stilbenol","Ionization mode":"+","Mass":"207.0798","Retention Time":"3.766","Score":"63.63","KEGG ID":"C14763","MS1 Composite Spectrum":"(208.0878, 4186.38)(415.1661, 4412.6)(416.1671, 1586.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMPK13090024"},{"Metabolite":"(L-Seryl)adenylate","Annotations":"(L-Seryl)adenylate [ C13 H19 N6 O9 P, overall=61.02, db=61.02, KEGG ID=C05820, METLIN ID=66337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(L-Seryl)adenylate","Ionization mode":"-","Mass":"434.0966","Retention Time":"3.755","Score":"61.02","KEGG ID":"C05820","MS1 Composite Spectrum":"(433.0893, 2610.1)(434.0935, 775.15)(435.0875, 1376.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N6 O9 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.398","Annotations":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=84.46, db=84.46, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ]","CAS Number":"4042-36-8","ChEBI ID":"","Compound Name":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.398","Ionization mode":"+","Mass":"129.0429","Retention Time":"1.398","Score":"84.46","KEGG ID":"C02237","MS1 Composite Spectrum":"(130.0501, 17029.25)(131.0526, 1467.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O3","Frequency":"1","HMP ID":"HMDB00805","LMP ID":""},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.559","Annotations":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=46.82, db=46.82, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ]","CAS Number":"4042-36-8","ChEBI ID":"","Compound Name":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.559","Ionization mode":"-","Mass":"129.0428","Retention Time":"1.559","Score":"46.82","KEGG ID":"C02237","MS1 Composite Spectrum":"(128.0349, 682.68)(188.0568, 2272.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O3","Frequency":"1","HMP ID":"HMDB00805","LMP ID":""},{"Metabolite":"(R)-(Homo)3-citrate","Annotations":"(R)-(Homo)3-citrate [ C9 H14 O7, overall=44.76, db=44.76, KEGG ID=C16598, METLIN ID=71255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-(Homo)3-citrate","Ionization mode":"-","Mass":"234.0744","Retention Time":"4.558","Score":"44.76","KEGG ID":"C16598","MS1 Composite Spectrum":"(467.1379, 819.12)(233.0675, 2157.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate","Annotations":"(R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=71.35, db=71.35, KEGG ID=C19675, METLIN ID=73285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-2,3-Dihydroxypropane-1-sulfonate","Ionization mode":"-","Mass":"216.0304","Retention Time":"1.082","Score":"71.35","KEGG ID":"C19675","MS1 Composite Spectrum":"(215.0231, 9182.58)(216.0288, 638.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-3,4-Dimethoxydalbergione","Annotations":"(R)-3,4-Dimethoxydalbergione [ C17 H16 O4, overall=69.88, db=69.88, Lipid ID=LMPK12100076, METLIN ID=48436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-3,4-Dimethoxydalbergione","Ionization mode":"+","Mass":"284.102","Retention Time":"3.52","Score":"69.88","KEGG ID":"","MS1 Composite Spectrum":"(307.0906, 2556.37)(285.1094, 11458.27)(286.1213, 2245.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12100076"},{"Metabolite":"(R)-4'-Deoxyindenestrol","Annotations":"(R)-4'-Deoxyindenestrol [ C18 H18 O, overall=48.22, db=48.22, KEGG ID=C14541, METLIN ID=70140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-4'-Deoxyindenestrol","Ionization mode":"+","Mass":"290.1273","Retention Time":"4.15","Score":"48.22","KEGG ID":"C14541","MS1 Composite Spectrum":"(273.1242, 4519.79)(274.1329, 1957.96)(291.1334, 1464.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate","Annotations":"(R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate [ C18 H32 N2 O3 S, overall=56.82, db=56.82, METLIN ID=65470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate","Ionization mode":"-","Mass":"356.2158","Retention Time":"1.384","Score":"56.82","KEGG ID":"","MS1 Composite Spectrum":"(355.2086, 4218.84)(356.211, 1091.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-2-Ethyl-3-hydroxypropionic acid -3.281","Annotations":"(S)-2-Ethyl-3-hydroxypropionic acid [ C5 H10 O3, overall=76.84, db=76.84, CAS ID=4374-62-3, METLIN ID=6618, HMP ID=HMDB02321 ]","CAS Number":"4374-62-3","ChEBI ID":"","Compound Name":"(S)-2-Ethyl-3-hydroxypropionic acid -3.281","Ionization mode":"-","Mass":"118.0633","Retention Time":"3.281","Score":"76.84","KEGG ID":"","MS1 Composite Spectrum":"(117.056, 8176.39)(118.0591, 941.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3","Frequency":"1","HMP ID":"HMDB02321","LMP ID":""},{"Metabolite":"(S)-ATPA","Annotations":"(S)-ATPA [ C10 H16 N2 O4, overall=83.32, db=83.32, KEGG ID=C13733, METLIN ID=69667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ATPA","Ionization mode":"+","Mass":"228.1121","Retention Time":"2.162","Score":"83.32","KEGG ID":"C13733","MS1 Composite Spectrum":"(229.1206, 2919.48)(246.1458, 31722.31)(247.1485, 3872.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-ATPA +1.352","Annotations":"(S)-ATPA [ C10 H16 N2 O4, overall=45.57, db=45.57, KEGG ID=C13733, METLIN ID=69667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ATPA +1.352","Ionization mode":"+","Mass":"228.1121","Retention Time":"1.352","Score":"45.57","KEGG ID":"C13733","MS1 Composite Spectrum":"(229.1194, 8129.78)(230.115, 3309.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-ATPA -3.727","Annotations":"(S)-ATPA [ C10 H16 N2 O4, overall=76.90, db=76.90, KEGG ID=C13733, METLIN ID=69667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ATPA -3.727","Ionization mode":"-","Mass":"274.1154","Retention Time":"3.727","Score":"76.9","KEGG ID":"C13733","MS1 Composite Spectrum":"(273.1082, 5030.89)(274.1124, 862.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Lisofylline +1.279","Annotations":"(S)-Lisofylline [ C13 H20 N4 O3, overall=78.97, db=78.97, CAS ID=100324-80-9, METLIN ID=45572 ]","CAS Number":"100324-80-9","ChEBI ID":"","Compound Name":"(S)-Lisofylline +1.279","Ionization mode":"+","Mass":"297.1805","Retention Time":"1.279","Score":"78.97","KEGG ID":"","MS1 Composite Spectrum":"(298.1878, 8129.86)(299.1893, 1716.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Lisofylline +1.619","Annotations":"(S)-Lisofylline [ C13 H20 N4 O3, overall=63.47, db=63.47, CAS ID=100324-80-9, METLIN ID=45572 ]","CAS Number":"100324-80-9","ChEBI ID":"","Compound Name":"(S)-Lisofylline +1.619","Ionization mode":"+","Mass":"297.1802","Retention Time":"1.619","Score":"63.47","KEGG ID":"","MS1 Composite Spectrum":"(298.1875, 13843.95)(299.1835, 3171.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Lisofylline +3.5","Annotations":"(S)-Lisofylline [ C13 H20 N4 O3, overall=72.99, db=72.99, CAS ID=100324-80-9, METLIN ID=45572 ]","CAS Number":"100324-80-9","ChEBI ID":"","Compound Name":"(S)-Lisofylline +3.5","Ionization mode":"+","Mass":"297.1805","Retention Time":"3.5","Score":"72.99","KEGG ID":"","MS1 Composite Spectrum":"(298.1878, 13595.1)(299.1837, 2625.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine","Annotations":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine [ C16 H20 N2 O6 S, overall=66.01, db=66.01, KEGG ID=C01314, METLIN ID=65580 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine","Ionization mode":"+","Mass":"368.1044","Retention Time":"3.582","Score":"66.01","KEGG ID":"C01314","MS1 Composite Spectrum":"(369.1117, 13418.59)(370.1176, 2801.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine","Annotations":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine [ C15 H18 N2 O6 S, overall=93.90, db=93.90, KEGG ID=C01313, METLIN ID=65579 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine","Ionization mode":"-","Mass":"400.0926","Retention Time":"3.972","Score":"93.9","KEGG ID":"C01313","MS1 Composite Spectrum":"(399.0853, 9888.45)(400.0889, 1895.76)(401.0854, 747.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Piperazine-2-carboxylic acid","Annotations":"(S)-Piperazine-2-carboxylic acid [ C5 H10 N2 O2, overall=30.75, db=30.75, KEGG ID=C19783, METLIN ID=73357 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-Piperazine-2-carboxylic acid","Ionization mode":"+","Mass":"130.0719","Retention Time":"3.027","Score":"30.75","KEGG ID":"C19783","MS1 Composite Spectrum":"(283.1305, 1141.21)(131.0797, 1594.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Ureidoglycolic acid","Annotations":"(S)-Ureidoglycolic acid [ C3 H6 N2 O4, overall=15.36, db=15.36, CAS ID=7424-03-5, KEGG ID=C00603, METLIN ID=5935, HMP ID=HMDB01005 ]","CAS Number":"3/5/7424","ChEBI ID":"","Compound Name":"(S)-Ureidoglycolic acid","Ionization mode":"+","Mass":"134.0347","Retention Time":"1.379","Score":"15.36","KEGG ID":"C00603","MS1 Composite Spectrum":"(152.0686, 7236.34)(153.0647, 2507.21)(154.0615, 6421.01)(269.0751, 2407.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 N2 O4","Frequency":"1","HMP ID":"HMDB01005","LMP ID":""},{"Metabolite":"?,?-Trehalose -1.065","Annotations":"?,?-Trehalose [ C12 H22 O11, overall=57.81, db=57.81, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ]","CAS Number":"99-20-7","ChEBI ID":"","Compound Name":"?,?-Trehalose -1.065","Ionization mode":"-","Mass":"342.1147","Retention Time":"1.065","Score":"57.81","KEGG ID":"C01083","MS1 Composite Spectrum":"(341.1074, 3652.35)(342.1075, 707.24)(401.1286, 1133.14)(387.1128, 1574.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?17-6-keto PGF1?","Annotations":"?17-6-keto PGF1? [ C20 H32 O6, overall=63.37, db=63.37, Lipid ID=LMFA03010149, CAS ID=68324-95-8, METLIN ID=36198 ]","CAS Number":"68324-95-8","ChEBI ID":"","Compound Name":"?17-6-keto PGF1?","Ionization mode":"+","Mass":"368.2191","Retention Time":"9.729","Score":"63.37","KEGG ID":"","MS1 Composite Spectrum":"(369.2264, 6081.36)(370.2313, 2165.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010149"},{"Metabolite":"?-Alanyl-L-arginine","Annotations":"?-Alanyl-L-arginine [ C9 H19 N5 O3, overall=71.26, db=71.26, CAS ID=, KEGG ID=C05340, METLIN ID=63571 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Alanyl-L-arginine","Ionization mode":"+","Mass":"267.1317","Retention Time":"0.936","Score":"71.26","KEGG ID":"C05340","MS1 Composite Spectrum":"(268.139, 18902.81)(269.1393, 3408.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-Aminodiphenylacetic acid","Annotations":"?-Aminodiphenylacetic acid [ C14 H13 N O2, overall=77.23, db=77.23, CAS ID=3060-50-2, METLIN ID=1858 ]","CAS Number":"3060-50-2","ChEBI ID":"","Compound Name":"?-Aminodiphenylacetic acid","Ionization mode":"+","Mass":"227.095","Retention Time":"4.093","Score":"77.23","KEGG ID":"","MS1 Composite Spectrum":"(228.1024, 25619.27)(229.1038, 2862.55)(455.1971, 9220.22)(456.2013, 2653.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-Gal-NONOate","Annotations":"?-Gal-NONOate [ C10 H19 N3 O7, overall=41.28, db=41.28, CAS ID=357192-77-9, METLIN ID=45168 ]","CAS Number":"357192-77-9","ChEBI ID":"","Compound Name":"?-Gal-NONOate","Ionization mode":"+","Mass":"293.122","Retention Time":"1.628","Score":"41.28","KEGG ID":"","MS1 Composite Spectrum":"(294.1282, 4238.01)(311.1574, 3761.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-Hexalactone +1.391","Annotations":"?-Hexalactone [ C6 H10 O2, overall=47.36, db=47.36, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone +1.391","Ionization mode":"+","Mass":"114.0682","Retention Time":"1.391","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(115.0747, 2632.95)(132.1021, 14743.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"1","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +1.655","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=68.18, db=68.18, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +1.655","Ionization mode":"+","Mass":"179.0949","Retention Time":"1.655","Score":"68.18","KEGG ID":"","MS1 Composite Spectrum":"(180.1022, 26091.88)(181.1036, 5175.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +4.372","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=69.80, db=69.80, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +4.372","Ionization mode":"+","Mass":"179.0952","Retention Time":"4.372","Score":"69.8","KEGG ID":"","MS1 Composite Spectrum":"(180.1025, 11448.67)(181.1033, 2073.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +4.668","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=85.06, db=85.06, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +4.668","Ionization mode":"+","Mass":"179.0949","Retention Time":"4.668","Score":"85.06","KEGG ID":"","MS1 Composite Spectrum":"(180.1022, 20974.37)(181.1047, 2817.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-vinyl acrylic acid","Annotations":"?-vinyl acrylic acid [ C5 H6 O2, overall=47.62, db=47.62, Lipid ID=LMFA01030099, METLIN ID=34777 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-vinyl acrylic acid","Ionization mode":"+","Mass":"98.0369","Retention Time":"1.776","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(99.0443, 2213.93)(116.0706, 13683.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030099"},{"Metabolite":"1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol","Annotations":"1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol [ C40 H74 O3, overall=48.53, db=48.53, Lipid ID=LMGL02030027, METLIN ID=75568 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol","Ionization mode":"-","Mass":"602.5619","Retention Time":"0.887","Score":"48.53","KEGG ID":"","MS1 Composite Spectrum":"(601.5546, 2459.86)(602.5684, 1476.53)(603.5665, 1269.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H74 O3","Frequency":"1","HMP ID":"","LMP ID":"LMGL02030027"},{"Metabolite":"1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol +4.016","Annotations":"1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol [ C15 H23 N O3, overall=76.15, db=76.15, CAS ID=6452-71-7, METLIN ID=34545 ]","CAS Number":"6452-71-7","ChEBI ID":"","Compound Name":"1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol +4.016","Ionization mode":"+","Mass":"265.168","Retention Time":"4.016","Score":"76.15","KEGG ID":"","MS1 Composite Spectrum":"(266.1753, 8681.15)(267.1784, 2096.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(2-hydroxyethyl)-1-methylguanidine","Annotations":"1-(2-hydroxyethyl)-1-methylguanidine [ C4 H11 N3 O, overall=47.61, db=47.61, CAS ID=50648-53-8, METLIN ID=84951 ]","CAS Number":"50648-53-8","ChEBI ID":"","Compound Name":"1-(2-hydroxyethyl)-1-methylguanidine","Ionization mode":"+","Mass":"139.0713","Retention Time":"1.282","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(140.0794, 4602.96)(157.1037, 3477.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(2-hydroxyethyl)-1-methylguanidine +1.401","Annotations":"1-(2-hydroxyethyl)-1-methylguanidine [ C4 H11 N3 O, overall=39.26, db=39.26, CAS ID=50648-53-8, METLIN ID=84951 ]","CAS Number":"50648-53-8","ChEBI ID":"","Compound Name":"1-(2-hydroxyethyl)-1-methylguanidine +1.401","Ionization mode":"+","Mass":"139.0737","Retention Time":"1.401","Score":"39.26","KEGG ID":"","MS1 Composite Spectrum":"(140.0806, 2593.48)(279.1562, 2123.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(2-Pyrimidyl)piperazine","Annotations":"1-(2-Pyrimidyl)piperazine [ C8 H12 N4, overall=77.42, db=77.42, CAS ID=20980-22-7, METLIN ID=1450 ]","CAS Number":"20980-22-7","ChEBI ID":"","Compound Name":"1-(2-Pyrimidyl)piperazine","Ionization mode":"+","Mass":"164.1055","Retention Time":"1.288","Score":"77.42","KEGG ID":"","MS1 Composite Spectrum":"(187.0945, 4541.66)(329.2185, 10952.45)(330.2203, 2321.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1(3)-glyceryl-PGH2 +3.848","Annotations":"1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=54.69, db=54.69, Lipid ID=LMFA03010190, METLIN ID=36237 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1(3)-glyceryl-PGH2 +3.848","Ionization mode":"+","Mass":"426.2579","Retention Time":"3.848","Score":"54.69","KEGG ID":"","MS1 Composite Spectrum":"(427.2652, 7042.94)(428.2689, 2017.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O7","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010190"},{"Metabolite":"1(3)-glyceryl-PGH2 -5.881","Annotations":"1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=63.04, db=63.04, Lipid ID=LMFA03010190, METLIN ID=36237 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1(3)-glyceryl-PGH2 -5.881","Ionization mode":"-","Mass":"486.2811","Retention Time":"5.881","Score":"63.04","KEGG ID":"","MS1 Composite Spectrum":"(485.2738, 2551.33)(486.2769, 917.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O7","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010190"},{"Metabolite":"1(3)-glyceryl-PGH2 -6.117","Annotations":"1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=92.24, db=92.24, Lipid ID=LMFA03010190, METLIN ID=36237 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1(3)-glyceryl-PGH2 -6.117","Ionization mode":"-","Mass":"486.2811","Retention Time":"6.117","Score":"92.24","KEGG ID":"","MS1 Composite Spectrum":"(485.2738, 41816.88)(486.2771, 11415.04)(487.2801, 2215.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O7","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010190"},{"Metabolite":"1-(3-Aminopropyl)-4-aminobutanal +1.427","Annotations":"1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=85.33, db=85.33, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(3-Aminopropyl)-4-aminobutanal +1.427","Ionization mode":"+","Mass":"144.1266","Retention Time":"1.427","Score":"85.33","KEGG ID":"","MS1 Composite Spectrum":"(167.1163, 4431.05)(289.2603, 27069.3)(290.2633, 4649.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O","Frequency":"1","HMP ID":"HMDB12135","LMP ID":""},{"Metabolite":"1-(3-Aminopropyl)-4-aminobutanal +2.794","Annotations":"1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=70.72, db=70.72, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(3-Aminopropyl)-4-aminobutanal +2.794","Ionization mode":"+","Mass":"144.1264","Retention Time":"2.794","Score":"70.72","KEGG ID":"","MS1 Composite Spectrum":"(145.1337, 23933.68)(146.1299, 3061.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O","Frequency":"1","HMP ID":"HMDB12135","LMP ID":""},{"Metabolite":"1-(4'-Hydroxyphenyl)ethanol","Annotations":"1-(4'-Hydroxyphenyl)ethanol [ C8 H10 O2, overall=47.62, db=47.62, CAS ID=2380-91-8, KEGG ID=C13638, METLIN ID=69613 ]","CAS Number":"2380-91-8","ChEBI ID":"","Compound Name":"1-(4'-Hydroxyphenyl)ethanol","Ionization mode":"+","Mass":"138.0675","Retention Time":"1.629","Score":"47.62","KEGG ID":"C13638","MS1 Composite Spectrum":"(139.0743, 1807.54)(294.17, 3637.63)(277.1389, 1430.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(4'-Hydroxyphenyl)ethanol -4.245","Annotations":"1-(4'-Hydroxyphenyl)ethanol [ C8 H10 O2, overall=87.69, db=87.69, CAS ID=2380-91-8, KEGG ID=C13638, METLIN ID=69613 ]","CAS Number":"2380-91-8","ChEBI ID":"","Compound Name":"1-(4'-Hydroxyphenyl)ethanol -4.245","Ionization mode":"-","Mass":"138.0679","Retention Time":"4.245","Score":"87.69","KEGG ID":"C13638","MS1 Composite Spectrum":"(137.0607, 8042.04)(138.0639, 713.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +2.266","Annotations":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone [ C14 H19 N O3, overall=52.67, db=52.67, KEGG ID=C15032, METLIN ID=70526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +2.266","Ionization mode":"+","Mass":"289.1276","Retention Time":"2.266","Score":"52.67","KEGG ID":"C15032","MS1 Composite Spectrum":"(272.1241, 4014.74)(273.133, 1321.68)(290.1352, 2364.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.03","Annotations":"1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=47.53, db=47.53, CAS ID=55745-85-2, METLIN ID=1453 ]","CAS Number":"55745-85-2","ChEBI ID":"","Compound Name":"1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.03","Ionization mode":"+","Mass":"180.1008","Retention Time":"2.03","Score":"47.53","KEGG ID":"","MS1 Composite Spectrum":"(203.0902, 3447.64)(181.1079, 3360.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(5-Hydroxy-2-pyrimidinyl)piperazine +3.073","Annotations":"1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=93.96, db=93.96, CAS ID=55745-85-2, METLIN ID=1453 ]","CAS Number":"55745-85-2","ChEBI ID":"","Compound Name":"1-(5-Hydroxy-2-pyrimidinyl)piperazine +3.073","Ionization mode":"+","Mass":"180.1004","Retention Time":"3.073","Score":"93.96","KEGG ID":"","MS1 Composite Spectrum":"(203.0899, 15761.63)(181.1076, 54894.07)(182.111, 5422.86)(183.112, 1548.6)(198.1342, 14852.54)(199.1377, 1340.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(5-Ketohexyl)-3-methylxanthine","Annotations":"1-(5-Ketohexyl)-3-methylxanthine [ C12 H16 N4 O3, overall=56.94, db=56.94, CAS ID=38975-46-1, METLIN ID=1769 ]","CAS Number":"38975-46-1","ChEBI ID":"","Compound Name":"1-(5-Ketohexyl)-3-methylxanthine","Ionization mode":"+","Mass":"264.1214","Retention Time":"3.019","Score":"56.94","KEGG ID":"","MS1 Composite Spectrum":"(265.1287, 4286.1)(266.1361, 1176.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +1.628","Annotations":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=41.73, db=41.73, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +1.628","Ionization mode":"+","Mass":"256.1048","Retention Time":"1.628","Score":"41.73","KEGG ID":"C15497","MS1 Composite Spectrum":"(279.0947, 1496.91)(274.1385, 5713.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O5","Frequency":"1","HMP ID":"HMDB11648","LMP ID":""},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +4.121","Annotations":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=47.26, db=47.26, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +4.121","Ionization mode":"+","Mass":"256.1063","Retention Time":"4.121","Score":"47.26","KEGG ID":"C15497","MS1 Composite Spectrum":"(279.0967, 1620.3)(257.1129, 2492.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O5","Frequency":"1","HMP ID":"HMDB11648","LMP ID":""},{"Metabolite":"1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane","Annotations":"1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane [ C14 H11 Cl3 O2, overall=42.25, db=42.25, CAS ID=2971-36-0, KEGG ID=C14136, METLIN ID=69827 ]","CAS Number":"2971-36-0","ChEBI ID":"","Compound Name":"1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane","Ionization mode":"-","Mass":"361.9907","Retention Time":"3.943","Score":"42.25","KEGG ID":"C14136","MS1 Composite Spectrum":"(360.9835, 7246.66)(361.9857, 1306.5)(362.9842, 1071.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H11 Cl3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2,3,4,6,7,8-Heptachlorodibenzodioxin","Annotations":"1,2,3,4,6,7,8-Heptachlorodibenzodioxin [ C12 H Cl7 O2, overall=71.32, db=71.32, CAS ID=35822-46-9, KEGG ID=C18103, METLIN ID=72030 ]","CAS Number":"35822-46-9","ChEBI ID":"","Compound Name":"1,2,3,4,6,7,8-Heptachlorodibenzodioxin","Ionization mode":"-","Mass":"481.8008","Retention Time":"0.879","Score":"71.32","KEGG ID":"C18103","MS1 Composite Spectrum":"(480.7935, 21219.89)(481.7965, 1420.62)(482.7905, 31299.38)(483.7931, 1717.34)(484.7874, 13579.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H Cl7 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2,3,4,6,7,8-Heptachlorodibenzodioxin +5.618","Annotations":"1,2,3,4,6,7,8-Heptachlorodibenzodioxin [ C12 H Cl7 O2, overall=44.39, db=44.39, CAS ID=35822-46-9, KEGG ID=C18103, METLIN ID=72030 ]","CAS Number":"35822-46-9","ChEBI ID":"","Compound Name":"1,2,3,4,6,7,8-Heptachlorodibenzodioxin +5.618","Ionization mode":"+","Mass":"443.7627","Retention Time":"5.618","Score":"44.39","KEGG ID":"C18103","MS1 Composite Spectrum":"(444.77, 3142.04)(888.5323, 1370.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H Cl7 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2,3,4,7,8,9-Heptachlorodibenzofuran","Annotations":"1,2,3,4,7,8,9-Heptachlorodibenzofuran [ C12 H Cl7 O, overall=35.35, db=35.35, CAS ID=55673-89-7, KEGG ID=C18112, METLIN ID=72039 ]","CAS Number":"55673-89-7","ChEBI ID":"","Compound Name":"1,2,3,4,7,8,9-Heptachlorodibenzofuran","Ionization mode":"-","Mass":"405.7822","Retention Time":"0.883","Score":"35.35","KEGG ID":"C18112","MS1 Composite Spectrum":"(856.5587, 1999.8)(404.7751, 14262.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H Cl7 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2,3,7,8-Pentachlorodibenzodioxin","Annotations":"1,2,3,7,8-Pentachlorodibenzodioxin [ C12 H3 Cl5 O2, overall=39.31, db=39.31, CAS ID=40321-76-4, KEGG ID=C18099, METLIN ID=72026 ]","CAS Number":"40321-76-4","ChEBI ID":"","Compound Name":"1,2,3,7,8-Pentachlorodibenzodioxin","Ionization mode":"+","Mass":"364.8514","Retention Time":"0.89","Score":"39.31","KEGG ID":"C18099","MS1 Composite Spectrum":"(382.8871, 5268.98)(730.7061, 5374.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H3 Cl5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dihexanoyl-sn-glycerol -5.689","Annotations":"1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=79.95, db=79.95, CAS ID=30403-47-5, METLIN ID=45140 ]","CAS Number":"30403-47-5","ChEBI ID":"","Compound Name":"1,2-Dihexanoyl-sn-glycerol -5.689","Ionization mode":"-","Mass":"288.1928","Retention Time":"5.689","Score":"79.95","KEGG ID":"","MS1 Composite Spectrum":"(287.1855, 4720.41)(288.1878, 689.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-dihydrostilbene","Annotations":"1,2-dihydrostilbene [ C14 H14, overall=16.84, db=16.84, Lipid ID=LMPK13090043, KEGG ID=C14685, METLIN ID=53270 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-dihydrostilbene","Ionization mode":"+","Mass":"182.1112","Retention Time":"3.599","Score":"16.84","KEGG ID":"C14685","MS1 Composite Spectrum":"(387.2114, 1921.49)(200.1451, 1610.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14","Frequency":"1","HMP ID":"","LMP ID":"LMPK13090043"},{"Metabolite":"1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate","Annotations":"1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate [ C8 H10 O4, overall=47.43, db=47.43, KEGG ID=C06731, METLIN ID=66510 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate","Ionization mode":"-","Mass":"216.0634","Retention Time":"3.29","Score":"47.43","KEGG ID":"C06731","MS1 Composite Spectrum":"(431.1179, 750.46)(215.0563, 2877.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +2.657","Annotations":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=61.79, db=61.79, KEGG ID=C12263, METLIN ID=69405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +2.657","Ionization mode":"+","Mass":"220.1108","Retention Time":"2.657","Score":"61.79","KEGG ID":"C12263","MS1 Composite Spectrum":"(221.1181, 23843.12)(222.1171, 1234.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +9.494","Annotations":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=52.26, db=52.26, KEGG ID=C12263, METLIN ID=69405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +9.494","Ionization mode":"+","Mass":"238.1211","Retention Time":"9.494","Score":"52.26","KEGG ID":"C12263","MS1 Composite Spectrum":"(221.1174, 3861.97)(222.1167, 1125.57)(239.1289, 2854.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Epoxypropane +3.905","Annotations":"1,2-Epoxypropane [ C3 H6 O, overall=42.81, db=42.81, CAS ID=75-56-9, KEGG ID=C15508, METLIN ID=70953 ]","CAS Number":"75-56-9","ChEBI ID":"","Compound Name":"1,2-Epoxypropane +3.905","Ionization mode":"+","Mass":"58.0424","Retention Time":"3.905","Score":"42.81","KEGG ID":"C15508","MS1 Composite Spectrum":"(59.0499, 2646.32)(117.0919, 2037.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Naphthoquinone","Annotations":"1,2-Naphthoquinone [ C10 H6 O2, overall=45.60, db=45.60, CAS ID=524-42-5, KEGG ID=C14783, METLIN ID=70317 ]","CAS Number":"524-42-5","ChEBI ID":"","Compound Name":"1,2-Naphthoquinone","Ionization mode":"+","Mass":"158.0359","Retention Time":"6.472","Score":"45.6","KEGG ID":"C14783","MS1 Composite Spectrum":"(181.0254, 2366.59)(159.0421, 1427.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +1.218","Annotations":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] [ C12 H19 N O4, overall=48.95, db=48.95, CAS ID=10461-27-5, METLIN ID=1573 ]","CAS Number":"10461-27-5","ChEBI ID":"","Compound Name":"1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +1.218","Ionization mode":"+","Mass":"258.1573","Retention Time":"1.218","Score":"48.95","KEGG ID":"","MS1 Composite Spectrum":"(259.1646, 8252.37)(260.1639, 2236.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trihydroxyxanthone","Annotations":"1,3,5-Trihydroxyxanthone [ C13 H8 O5, overall=47.55, db=47.55, CAS ID=6732-85-0, KEGG ID=C10094, METLIN ID=68128 ]","CAS Number":"6732-85-0","ChEBI ID":"","Compound Name":"1,3,5-Trihydroxyxanthone","Ionization mode":"-","Mass":"244.038","Retention Time":"0.961","Score":"47.55","KEGG ID":"C10094","MS1 Composite Spectrum":"(243.0317, 2352.21)(303.0548, 1720.44)(289.0355, 10566.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=45.49, db=45.49, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene","Ionization mode":"-","Mass":"214.084","Retention Time":"3.419","Score":"45.49","KEGG ID":"","MS1 Composite Spectrum":"(213.0767, 2062.35)(214.0765, 687.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene +1.392","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=44.47, db=44.47, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene +1.392","Ionization mode":"+","Mass":"168.0778","Retention Time":"1.392","Score":"44.47","KEGG ID":"","MS1 Composite Spectrum":"(186.1117, 17881.73)(337.1607, 1920.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene -3.963","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=85.15, db=85.15, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene -3.963","Ionization mode":"-","Mass":"214.0837","Retention Time":"3.963","Score":"85.15","KEGG ID":"","MS1 Composite Spectrum":"(213.0764, 11969.91)(214.0805, 1432.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene -4.272","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=85.98, db=85.98, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene -4.272","Ionization mode":"-","Mass":"214.0838","Retention Time":"4.272","Score":"85.98","KEGG ID":"","MS1 Composite Spectrum":"(213.0765, 19791.72)(214.0804, 2324.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene -4.335","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=84.24, db=84.24, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene -4.335","Ionization mode":"-","Mass":"214.0838","Retention Time":"4.335","Score":"84.24","KEGG ID":"","MS1 Composite Spectrum":"(213.0765, 45349.38)(214.0798, 6187.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene -4.417","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=85.16, db=85.16, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene -4.417","Ionization mode":"-","Mass":"214.0838","Retention Time":"4.417","Score":"85.16","KEGG ID":"","MS1 Composite Spectrum":"(427.1596, 13265.09)(428.1635, 2900.91)(429.1704, 974.67)(213.0766, 19905.27)(214.0802, 2640.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene -4.565","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=86.70, db=86.70, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene -4.565","Ionization mode":"-","Mass":"214.0839","Retention Time":"4.565","Score":"86.7","KEGG ID":"","MS1 Composite Spectrum":"(213.0766, 17176.56)(214.0799, 1912.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Dimethyl-6,8-isoquinolinediol","Annotations":"1,3-Dimethyl-6,8-isoquinolinediol [ C11 H11 N O2, overall=47.51, db=47.51, KEGG ID=C12345, METLIN ID=69445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,3-Dimethyl-6,8-isoquinolinediol","Ionization mode":"+","Mass":"167.0978","Retention Time":"4.413","Score":"47.51","KEGG ID":"C12345","MS1 Composite Spectrum":"(190.0864, 2555.47)(357.1893, 1206.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Diphenylpropane","Annotations":"1,3-Diphenylpropane [ C15 H16, overall=53.71, db=53.71, CAS ID=1081-75-0, KEGG ID=C14581, METLIN ID=70176 ]","CAS Number":"1081-75-0","ChEBI ID":"","Compound Name":"1,3-Diphenylpropane","Ionization mode":"+","Mass":"218.106","Retention Time":"4.095","Score":"53.71","KEGG ID":"C14581","MS1 Composite Spectrum":"(219.1133, 5671.8)(220.1185, 2797.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Diphenylpropane +4.64","Annotations":"1,3-Diphenylpropane [ C15 H16, overall=76.93, db=76.93, CAS ID=1081-75-0, KEGG ID=C14581, METLIN ID=70176 ]","CAS Number":"1081-75-0","ChEBI ID":"","Compound Name":"1,3-Diphenylpropane +4.64","Ionization mode":"+","Mass":"218.1064","Retention Time":"4.64","Score":"76.93","KEGG ID":"C14581","MS1 Composite Spectrum":"(219.1137, 11617.01)(220.1194, 2349.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Diphenyltetramethyldisiloxane +4.335","Annotations":"1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=59.64, db=59.64, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ]","CAS Number":"56-33-7","ChEBI ID":"","Compound Name":"1,3-Diphenyltetramethyldisiloxane +4.335","Ionization mode":"+","Mass":"303.148","Retention Time":"4.335","Score":"59.64","KEGG ID":"C14251","MS1 Composite Spectrum":"(304.1552, 4739.1)(305.1567, 2243.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O Si2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid +1.97","Annotations":"1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=57.64, db=57.64, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ]","CAS Number":"1026078-50-1","ChEBI ID":"","Compound Name":"1,4'-Bipiperidine-1'-carboxylic acid +1.97","Ionization mode":"+","Mass":"229.1797","Retention Time":"1.97","Score":"57.64","KEGG ID":"C16836","MS1 Composite Spectrum":"(230.187, 14207.39)(231.1887, 4763.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid +2.15","Annotations":"1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=74.19, db=74.19, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ]","CAS Number":"1026078-50-1","ChEBI ID":"","Compound Name":"1,4'-Bipiperidine-1'-carboxylic acid +2.15","Ionization mode":"+","Mass":"229.1795","Retention Time":"2.15","Score":"74.19","KEGG ID":"C16836","MS1 Composite Spectrum":"(230.1868, 7888.35)(231.1889, 1631.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid +3.077","Annotations":"1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=79.37, db=79.37, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ]","CAS Number":"1026078-50-1","ChEBI ID":"","Compound Name":"1,4'-Bipiperidine-1'-carboxylic acid +3.077","Ionization mode":"+","Mass":"229.1797","Retention Time":"3.077","Score":"79.37","KEGG ID":"C16836","MS1 Composite Spectrum":"(230.1869, 11827.82)(231.1879, 1946.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid +6.114","Annotations":"1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=46.03, db=46.03, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ]","CAS Number":"1026078-50-1","ChEBI ID":"","Compound Name":"1,4'-Bipiperidine-1'-carboxylic acid +6.114","Ionization mode":"+","Mass":"212.1519","Retention Time":"6.114","Score":"46.03","KEGG ID":"C16836","MS1 Composite Spectrum":"(213.1592, 5571.7)(214.1573, 1439.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,4-Dioxane -3.199","Annotations":"1,4-Dioxane [ C4 H8 O2, overall=86.82, db=86.82, CAS ID=123-91-1, KEGG ID=C14440, METLIN ID=70063 ]","CAS Number":"123-91-1","ChEBI ID":"","Compound Name":"1,4-Dioxane -3.199","Ionization mode":"-","Mass":"88.0528","Retention Time":"3.199","Score":"86.82","KEGG ID":"C14440","MS1 Composite Spectrum":"(87.0455, 19541.09)(88.0491, 1000.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,5-Naphthalenediamine +3.527","Annotations":"1,5-Naphthalenediamine [ C10 H10 N2, overall=54.76, db=54.76, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ]","CAS Number":"2243-62-1","ChEBI ID":"","Compound Name":"1,5-Naphthalenediamine +3.527","Ionization mode":"+","Mass":"180.066","Retention Time":"3.527","Score":"54.76","KEGG ID":"C19463","MS1 Composite Spectrum":"(181.0733, 6149.58)(182.0817, 1904.19)(183.0757, 1171.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.74","Annotations":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=81.26, db=81.26, KEGG ID=C15089, METLIN ID=70582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.74","Ionization mode":"+","Mass":"273.1007","Retention Time":"2.74","Score":"81.26","KEGG ID":"C15089","MS1 Composite Spectrum":"(274.108, 32087.95)(275.1114, 6589.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,6-Dimethoxypyrene +3.231","Annotations":"1,6-Dimethoxypyrene [ C18 H14 O2, overall=40.71, db=40.71, KEGG ID=C18260, METLIN ID=72104 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,6-Dimethoxypyrene +3.231","Ionization mode":"+","Mass":"262.0997","Retention Time":"3.231","Score":"40.71","KEGG ID":"C18260","MS1 Composite Spectrum":"(263.107, 11093.23)(264.12, 3360.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,8-Diazacyclotetradecane-2,9-dione +3.608","Annotations":"1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=83.17, db=83.17, KEGG ID=C04277, METLIN ID=66151 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,8-Diazacyclotetradecane-2,9-dione +3.608","Ionization mode":"+","Mass":"243.1951","Retention Time":"3.608","Score":"83.17","KEGG ID":"C04277","MS1 Composite Spectrum":"(244.2024, 13178.86)(245.2049, 2344.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1?,3?,4?-p-menthane-3,8-diol","Annotations":"1?,3?,4?-p-menthane-3,8-diol [ C10 H20 O2, overall=63.14, db=63.14, METLIN ID=53310 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1?,3?,4?-p-menthane-3,8-diol","Ionization mode":"+","Mass":"194.1287","Retention Time":"8.052","Score":"63.14","KEGG ID":"","MS1 Composite Spectrum":"(195.136, 8261.6)(196.1411, 1724.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene","Annotations":"1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene [ C14 H9 Br Cl2, overall=45.35, db=45.35, KEGG ID=C14967, METLIN ID=70466 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene","Ionization mode":"+","Mass":"162.9623","Retention Time":"0.839","Score":"45.35","KEGG ID":"C14967","MS1 Composite Spectrum":"(163.9691, 1335.49)(326.9329, 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1809.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050102"},{"Metabolite":"11,12,15-trihydroxy palmitic acid +9.746","Annotations":"11,12,15-trihydroxy palmitic acid [ C16 H32 O5, overall=31.25, db=31.25, Lipid ID=LMFA01050102, METLIN ID=35479 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11,12,15-trihydroxy palmitic acid +9.746","Ionization mode":"+","Mass":"304.2246","Retention Time":"9.746","Score":"31.25","KEGG ID":"","MS1 Composite Spectrum":"(327.2146, 2785.49)(322.2579, 3409.24)(323.2539, 1236.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050102"},{"Metabolite":"11,12,15-trihydroxy palmitic acid -8.111","Annotations":"11,12,15-trihydroxy palmitic acid [ C16 H32 O5, overall=61.28, db=61.28, Lipid ID=LMFA01050102, METLIN ID=35479 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11,12,15-trihydroxy palmitic acid -8.111","Ionization 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Number":"","ChEBI ID":"","Compound Name":"11?-Acetoxykhivorin","Ionization mode":"-","Mass":"644.2803","Retention Time":"7.938","Score":"61.25","KEGG ID":"","MS1 Composite Spectrum":"(643.273, 2653.63)(644.2769, 996.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H44 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1100.4318@3.367","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1100.4318@3.367","Ionization mode":"+","Mass":"1100.4318","Retention Time":"3.367","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1101.4391, 3704.65)(1102.4447, 1827.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1100.4343@3.305","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1100.4343@3.305","Ionization mode":"+","Mass":"1100.4343","Retention Time":"3.305","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1101.4415, 3610.2)(1102.4417, 2096.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1104.1964@0.889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1104.1964@0.889","Ionization mode":"-","Mass":"1104.1964","Retention Time":"0.889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1103.1891, 2247.49)(1104.1957, 2796.12)(1105.1989, 1864.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1106.4102@3.146","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1106.4102@3.146","Ionization mode":"-","Mass":"1106.4102","Retention Time":"3.146","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1105.4028, 2423.26)(1106.4086, 1265.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1106.6294@6.195","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1106.6294@6.195","Ionization 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ID":"","LMP ID":""},{"Metabolite":"1119.2012@0.888","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1119.2012@0.888","Ionization mode":"-","Mass":"1119.2012","Retention Time":"0.888","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1118.1938, 3090.63)(1119.1925, 2352.96)(1120.185, 2387.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1121.191@0.887","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1121.191@0.887","Ionization mode":"-","Mass":"1121.191","Retention Time":"0.887","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1120.1837, 1898.0)(1121.192, 1622.68)(1122.1783, 1828.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1122.1896@0.888","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1122.1896@0.888","Ionization mode":"-","Mass":"1122.1896","Retention Time":"0.888","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1121.1823, 2032.5)(1122.1646, 2094.72)(1123.1757, 2029.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1126.1913@0.888","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1126.1913@0.888","Ionization mode":"-","Mass":"1126.1913","Retention Time":"0.888","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1125.184, 2181.75)(1126.1833, 2293.48)(1127.1914, 1553.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1126.9209@13.723","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1126.9209@13.723","Ionization mode":"-","Mass":"1126.9209","Retention Time":"13.723","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1125.9136, 1964.43)(1126.914, 1635.54)(1127.917, 891.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"113.0544@1.148","Annotations":"","CAS 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1637.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1134.6237@5.956","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1134.6237@5.956","Ionization mode":"-","Mass":"1134.6237","Retention Time":"5.956","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1133.6165, 2579.53)(1134.618, 1393.29)(1135.6285, 971.33)(1136.6368, 431.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1138.044@1.773","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1138.044@1.773","Ionization mode":"-","Mass":"1138.044","Retention Time":"1.773","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1137.0367, 8021.21)(1138.0393, 2577.22)(1139.0385, 1033.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1138.724@10.613","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1138.724@10.613","Ionization mode":"+","Mass":"1138.724","Retention Time":"10.613","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1139.7313, 2027.38)(1140.7415, 1328.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"114.0748@1.026","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"114.0748@1.026","Ionization mode":"+","Mass":"114.0748","Retention Time":"1.026","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(132.1091, 86297.86)(246.182, 44391.87)(247.1854, 6376.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1143.1064@3.667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1143.1064@3.667","Ionization mode":"-","Mass":"1143.1064","Retention Time":"3.667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1142.0991, 2221.81)(1143.1008, 1139.92)(1144.1033, 770.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1144.1927@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1144.1927@0.89","Ionization mode":"-","Mass":"1144.1927","Retention Time":"0.89","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1143.1855, 1346.62)(1144.1782, 1784.19)(1145.1927, 1432.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1145.3203@13.499","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1145.3203@13.499","Ionization mode":"+","Mass":"1145.3203","Retention Time":"13.499","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1146.3276, 1359.41)(1147.3251, 1032.36)(1148.3282, 1388.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1145.3229@13.655","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1145.3229@13.655","Ionization 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Composite Spectrum":"(481.2428, 5316.76)(482.2466, 1726.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O9","Frequency":"1","HMP ID":"","LMP ID":"LMST05010030"},{"Metabolite":"11-Deoxylandomycinone","Annotations":"11-Deoxylandomycinone [ C19 H14 O5, overall=61.30, db=61.30, KEGG ID=C18682, METLIN ID=72462 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Deoxylandomycinone","Ionization mode":"-","Mass":"322.0861","Retention Time":"1.39","Score":"61.3","KEGG ID":"C18682","MS1 Composite Spectrum":"(321.0786, 3141.48)(322.0734, 964.36)(381.1011, 953.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"11-Deoxylandomycinone -1.615","Annotations":"11-Deoxylandomycinone [ C19 H14 O5, overall=59.44, db=59.44, KEGG ID=C18682, METLIN ID=72462 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Deoxylandomycinone -1.615","Ionization mode":"-","Mass":"322.0849","Retention Time":"1.615","Score":"59.44","KEGG 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ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"11-lauroleic acid +11.654","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=46.66, db=46.66, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid +11.654","Ionization mode":"+","Mass":"198.1626","Retention Time":"11.654","Score":"46.66","KEGG ID":"","MS1 Composite Spectrum":"(199.1697, 2309.54)(216.1966, 1769.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"11-lauroleic acid +6.537","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=47.58, db=47.58, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid +6.537","Ionization mode":"+","Mass":"198.1616","Retention Time":"6.537","Score":"47.58","KEGG ID":"","MS1 Composite Spectrum":"(199.1672, 1509.62)(216.1959, 3763.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 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882.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000013"},{"Metabolite":"12R-acetoxy-7Z-punaglandin 3","Annotations":"12R-acetoxy-7Z-punaglandin 3 [ C27 H35 Cl O9, overall=28.40, db=28.40, Lipid ID=LMFA03120036, METLIN ID=36419 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12R-acetoxy-7Z-punaglandin 3","Ionization mode":"+","Mass":"555.2202","Retention Time":"3.417","Score":"28.4","KEGG ID":"","MS1 Composite Spectrum":"(556.2274, 5602.85)(557.227, 1824.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H35 Cl O9","Frequency":"1","HMP ID":"","LMP ID":"LMFA03120036"},{"Metabolite":"13,14-dihydro-15-keto Prostaglandin J2","Annotations":"13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, overall=65.60, db=65.60, METLIN ID=45147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13,14-dihydro-15-keto Prostaglandin J2","Ionization mode":"+","Mass":"356.195","Retention Time":"7.152","Score":"65.6","KEGG 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Spectrum":"(162.0585, 2528.21)(296.1726, 1850.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"139.972@0.828","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"139.972@0.828","Ionization mode":"-","Mass":"139.972","Retention Time":"0.828","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(138.9648, 2689.62)(120.9541, 1566.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1393.2517@7.259","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1393.2517@7.259","Ionization mode":"-","Mass":"1393.2517","Retention Time":"7.259","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1392.2445, 2409.49)(1393.2498, 1132.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1399.7842@6.318","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1399.7842@6.318","Ionization mode":"-","Mass":"1399.7842","Retention Time":"6.318","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1398.7769, 1509.98)(1399.7867, 1103.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13-Deoxydaunorubicin","Annotations":"13-Deoxydaunorubicin [ C27 H31 N O9, overall=51.39, db=51.39, Lipid ID=LMPK13050003, KEGG ID=C12429, METLIN ID=41055 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Deoxydaunorubicin","Ionization mode":"-","Mass":"573.225","Retention Time":"1.402","Score":"51.39","KEGG ID":"C12429","MS1 Composite Spectrum":"(572.2177, 2243.47)(573.2105, 1186.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H31 N O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK13050003"},{"Metabolite":"13-Deoxytedanolide","Annotations":"13-Deoxytedanolide [ C32 H50 O10, overall=66.72, db=66.72, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ]","CAS Number":"134455-11-1","ChEBI ID":"","Compound 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Number":"134455-11-1","ChEBI ID":"","Compound Name":"13-Deoxytedanolide -7.06","Ionization mode":"-","Mass":"594.3399","Retention Time":"7.06","Score":"59.82","KEGG ID":"C16861","MS1 Composite Spectrum":"(593.3327, 2017.45)(594.335, 1087.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H50 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one +1.63","Annotations":"13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one [ C21 H24 O3, overall=43.62, db=43.62, CAS ID=51102-20-6, METLIN ID=3091 ]","CAS Number":"51102-20-6","ChEBI ID":"","Compound Name":"13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one +1.63","Ionization mode":"+","Mass":"324.1752","Retention Time":"1.63","Score":"43.62","KEGG ID":"","MS1 Composite Spectrum":"(347.1664, 1835.24)(342.2075, 2848.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13H-Dibenzo[a,g]fluorene","Annotations":"13H-Dibenzo[a,g]fluorene [ C21 H14, overall=63.33, db=63.33, CAS ID=207-83-0, KEGG ID=C19391, METLIN ID=73094 ]","CAS Number":"207-83-0","ChEBI ID":"","Compound Name":"13H-Dibenzo[a,g]fluorene","Ionization mode":"+","Mass":"283.1356","Retention Time":"2.336","Score":"63.33","KEGG ID":"C19391","MS1 Composite Spectrum":"(284.1429, 9436.65)(285.1463, 886.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13H-Dibenzo[a,g]fluorene +3.063","Annotations":"13H-Dibenzo[a,g]fluorene [ C21 H14, overall=68.95, db=68.95, CAS ID=207-83-0, KEGG ID=C19391, METLIN ID=73094 ]","CAS Number":"207-83-0","ChEBI ID":"","Compound Name":"13H-Dibenzo[a,g]fluorene +3.063","Ionization mode":"+","Mass":"283.1366","Retention Time":"3.063","Score":"68.95","KEGG ID":"C19391","MS1 Composite Spectrum":"(284.1438, 14310.14)(285.1433, 4249.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13H-Dibenzo[a,g]fluorene -5.178","Annotations":"13H-Dibenzo[a,g]fluorene [ C21 H14, overall=66.06, db=66.06, CAS ID=207-83-0, KEGG ID=C19391, METLIN ID=73094 ]","CAS Number":"207-83-0","ChEBI ID":"","Compound Name":"13H-Dibenzo[a,g]fluorene -5.178","Ionization mode":"-","Mass":"266.1121","Retention Time":"5.178","Score":"66.06","KEGG ID":"C19391","MS1 Composite Spectrum":"(265.1049, 4234.83)(266.1077, 905.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13-Hydroxypergolide glucuronide","Annotations":"13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=65.69, db=65.69, CAS ID=, METLIN ID=1794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Hydroxypergolide glucuronide","Ionization mode":"+","Mass":"506.2101","Retention Time":"7.474","Score":"65.69","KEGG ID":"","MS1 Composite Spectrum":"(507.2174, 5751.67)(508.2199, 1757.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13-Hydroxypergolide glucuronide -7.254","Annotations":"13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=63.74, db=63.74, CAS ID=, METLIN ID=1794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Hydroxypergolide glucuronide -7.254","Ionization mode":"-","Mass":"506.2073","Retention Time":"7.254","Score":"63.74","KEGG ID":"","MS1 Composite Spectrum":"(505.2, 2520.32)(506.2025, 796.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13-Hydroxypergolide glucuronide -7.338","Annotations":"13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=89.78, db=89.78, CAS ID=, METLIN ID=1794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Hydroxypergolide glucuronide -7.338","Ionization mode":"-","Mass":"506.2066","Retention Time":"7.338","Score":"89.78","KEGG ID":"","MS1 Composite Spectrum":"(505.1993, 9928.72)(506.2026, 2735.83)(507.2031, 1064.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13-Hydroxypergolide glucuronide -7.461","Annotations":"13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=93.73, db=93.73, CAS ID=, METLIN ID=1794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Hydroxypergolide glucuronide -7.461","Ionization mode":"-","Mass":"506.2071","Retention Time":"7.461","Score":"93.73","KEGG ID":"","MS1 Composite Spectrum":"(505.1998, 20531.59)(506.2035, 6202.4)(507.2027, 2142.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"13-tetradecen-2,4-diyn-1-ol +1.202","Annotations":"13-tetradecen-2,4-diyn-1-ol [ C14 H20 O, overall=45.08, db=45.08, Lipid ID=LMFA05000016, METLIN ID=36473 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-tetradecen-2,4-diyn-1-ol +1.202","Ionization mode":"+","Mass":"102.0753","Retention Time":"1.202","Score":"45.08","KEGG ID":"","MS1 Composite Spectrum":"(125.0644, 1293.56)(227.1399, 2234.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000016"},{"Metabolite":"13-tetradecen-2,4-diyn-1-ol +2.271","Annotations":"13-tetradecen-2,4-diyn-1-ol [ C14 H20 O, overall=81.40, db=81.40, Lipid ID=LMFA05000016, METLIN ID=36473 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-tetradecen-2,4-diyn-1-ol +2.271","Ionization mode":"+","Mass":"226.1326","Retention Time":"2.271","Score":"81.4","KEGG ID":"","MS1 Composite Spectrum":"(227.1399, 9665.63)(228.1422, 1588.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000016"},{"Metabolite":"14(Z)-Eicosenoic Acid","Annotations":"14(Z)-Eicosenoic Acid [ C20 H38 O2, overall=83.65, db=83.65, METLIN ID=34768 ]","CAS Number":"","ChEBI ID":"","Compound Name":"14(Z)-Eicosenoic Acid","Ionization mode":"+","Mass":"327.3136","Retention Time":"9.649","Score":"83.65","KEGG ID":"","MS1 Composite Spectrum":"(328.3209, 9446.96)(329.3247, 2341.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"14,14,14-Trifluoro-11Z-tetradecenyl acetate","Annotations":"14,14,14-Trifluoro-11Z-tetradecenyl acetate [ C16 H27 F3 O2, overall=51.96, db=51.96, Lipid ID=LMFA05000376, METLIN ID=46327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"14,14,14-Trifluoro-11Z-tetradecenyl acetate","Ionization mode":"+","Mass":"330.179","Retention Time":"3.473","Score":"51.96","KEGG ID":"","MS1 Composite Spectrum":"(331.1863, 4520.91)(332.1863, 2002.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 F3 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000376"},{"Metabolite":"140.9522@0.839","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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782.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1442.5894@3.822","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1442.5894@3.822","Ionization mode":"-","Mass":"1442.5894","Retention Time":"3.822","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1441.582, 1488.47)(1442.5853, 1086.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1460.7136@8.337","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1460.7136@8.337","Ionization mode":"-","Mass":"1460.7136","Retention Time":"8.337","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1459.7064, 2527.63)(1460.7081, 2302.66)(1461.7062, 1299.79)(1462.706, 553.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1471.1877@13.723","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1471.1877@13.723","Ionization mode":"-","Mass":"1471.1877","Retention Time":"13.723","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1470.1805, 3715.21)(1471.1831, 2342.05)(1472.185, 1313.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester +8.216","Annotations":"15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=51.84, db=51.84, CAS ID=130273-87-9, METLIN ID=45718 ]","CAS Number":"130273-87-9","ChEBI ID":"","Compound Name":"15(R)-17-phenyl trinor PGF2? isopropyl ester +8.216","Ionization mode":"+","Mass":"430.2694","Retention Time":"8.216","Score":"51.84","KEGG ID":"","MS1 Composite Spectrum":"(453.2628, 1363.2)(431.2762, 9221.58)(432.2802, 3699.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"150.0856@2.695","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"150.0856@2.695","Ionization mode":"+","Mass":"150.0856","Retention Time":"2.695","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(173.0746, 9892.31)(151.0931, 8477.72)(168.1196, 3728.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"155.8878@0.896","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"155.8878@0.896","Ionization mode":"-","Mass":"155.8878","Retention Time":"0.896","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(356.7718, 1072.42)(154.8807, 5887.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"15-HETE-G -8.337","Annotations":"15-HETE-G [ C23 H38 O5, overall=36.70, db=36.70, Lipid ID=LMGL01010030, METLIN ID=75561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-HETE-G -8.337","Ionization mode":"-","Mass":"394.2697","Retention Time":"8.337","Score":"36.7","KEGG ID":"","MS1 Composite Spectrum":"(393.2625, 2082.29)(439.2671, 656.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O5","Frequency":"1","HMP ID":"","LMP ID":"LMGL01010030"},{"Metabolite":"15-HETE-GABA","Annotations":"15-HETE-GABA [ C24 H39 N O4, overall=80.04, db=80.04, Lipid ID=LMFA08020148, METLIN ID=75529 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-HETE-GABA","Ionization mode":"+","Mass":"422.3146","Retention Time":"8.975","Score":"80.04","KEGG ID":"","MS1 Composite Spectrum":"(423.3219, 9291.91)(424.3245, 2798.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020148"},{"Metabolite":"15-hydroxy stearic acid -12.066","Annotations":"15-hydroxy stearic acid [ C18 H36 O3, overall=81.25, db=81.25, Lipid ID=LMFA01050067, METLIN ID=35445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-hydroxy stearic acid -12.066","Ionization mode":"-","Mass":"300.2653","Retention Time":"12.066","Score":"81.25","KEGG ID":"","MS1 Composite Spectrum":"(299.258, 4939.17)(300.2615, 1018.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050067"},{"Metabolite":"15-hydroxy stearic acid -12.818","Annotations":"15-hydroxy stearic acid [ C18 H36 O3, overall=58.08, db=58.08, Lipid ID=LMFA01050067, METLIN ID=35445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-hydroxy stearic acid -12.818","Ionization mode":"-","Mass":"300.2654","Retention Time":"12.818","Score":"58.08","KEGG ID":"","MS1 Composite Spectrum":"(299.2581, 2178.48)(300.262, 870.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050067"},{"Metabolite":"15-octadecene-9,11,13-triynoic acid","Annotations":"15-octadecene-9,11,13-triynoic acid [ C15 H18 O2, overall=41.69, db=41.69, METLIN ID=35213 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-octadecene-9,11,13-triynoic acid","Ionization mode":"+","Mass":"230.1313","Retention Time":"3.185","Score":"41.69","KEGG ID":"","MS1 Composite Spectrum":"(253.1211, 5299.41)(231.1366, 2319.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"15-octadecene-9,11,13-triynoic acid +3.513","Annotations":"15-octadecene-9,11,13-triynoic acid [ C15 H18 O2, overall=22.40, db=22.40, METLIN ID=35213 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-octadecene-9,11,13-triynoic acid +3.513","Ionization mode":"+","Mass":"230.1284","Retention Time":"3.513","Score":"22.4","KEGG ID":"","MS1 Composite Spectrum":"(253.1203, 2005.01)(231.1351, 9258.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid +8.268","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=99.56, db=99.56, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid +8.268","Ionization mode":"+","Mass":"374.282","Retention Time":"8.268","Score":"99.56","KEGG ID":"","MS1 Composite Spectrum":"(357.2789, 27792.28)(358.2823, 7847.26)(375.2898, 3103.52)(392.3157, 44206.23)(393.319, 11803.52)(394.3227, 2172.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"15-oxo-hexadecanoic acid","Annotations":"15-oxo-hexadecanoic acid [ C16 H30 O3, overall=73.73, db=73.73, Lipid ID=LMFA01060105, METLIN ID=74743 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-oxo-hexadecanoic acid","Ionization mode":"-","Mass":"270.2188","Retention Time":"11.55","Score":"73.73","KEGG ID":"","MS1 Composite Spectrum":"(269.2115, 4297.05)(270.2149, 1085.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060105"},{"Metabolite":"15-oxo-hexadecanoic acid -12.419","Annotations":"15-oxo-hexadecanoic acid [ C16 H30 O3, overall=58.68, db=58.68, Lipid ID=LMFA01060105, METLIN ID=74743 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-oxo-hexadecanoic acid -12.419","Ionization mode":"-","Mass":"270.2183","Retention Time":"12.419","Score":"58.68","KEGG ID":"","MS1 Composite Spectrum":"(269.211, 2600.17)(270.2147, 870.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060105"},{"Metabolite":"15-oxo-LXA4","Annotations":"15-oxo-LXA4 [ C20 H30 O5, overall=72.16, db=72.16, Lipid ID=LMFA03040009, METLIN ID=74991 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-oxo-LXA4","Ionization mode":"+","Mass":"372.1893","Retention Time":"4.328","Score":"72.16","KEGG ID":"","MS1 Composite Spectrum":"(373.1966, 15439.81)(374.2023, 2959.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03040009"},{"Metabolite":"15R-PGA2 methyl ester, 15-acetate","Annotations":"15R-PGA2 methyl ester, 15-acetate [ C23 H34 O5, overall=58.73, db=58.73, Lipid ID=LMFA03010202, METLIN ID=45957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15R-PGA2 methyl ester, 15-acetate","Ionization mode":"-","Mass":"436.2447","Retention Time":"6.553","Score":"58.73","KEGG ID":"","MS1 Composite Spectrum":"(435.2375, 2442.3)(436.2408, 1046.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010202"},{"Metabolite":"16,17-epoxy-DHA","Annotations":"16,17-epoxy-DHA [ C22 H30 O3, overall=47.19, db=47.19, Lipid ID=LMFA04000014, METLIN ID=36438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"16,17-epoxy-DHA","Ionization mode":"+","Mass":"320.2356","Retention Time":"14.106","Score":"47.19","KEGG ID":"","MS1 Composite Spectrum":"(343.2264, 1566.89)(663.4558, 1301.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA04000014"},{"Metabolite":"161.8493@1.141","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"161.8493@1.141","Ionization mode":"-","Mass":"161.8493","Retention Time":"1.141","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(160.842, 25452.67)(161.8423, 963.89)(162.839, 23315.86)(163.8393, 791.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"163.8463@0.926","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"163.8463@0.926","Ionization mode":"-","Mass":"163.8463","Retention Time":"0.926","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(162.839, 214453.64)(163.8391, 6847.34)(164.836, 72357.77)(165.8363, 1607.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1633.0988@10.597","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1633.0988@10.597","Ionization mode":"-","Mass":"1633.0988","Retention Time":"10.597","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1632.0914, 2381.25)(1633.0955, 2022.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1636.1179@10.587","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1636.1179@10.587","Ionization mode":"-","Mass":"1636.1179","Retention Time":"10.587","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1635.1106, 10693.63)(1636.1132, 5851.96)(1637.1168, 2609.12)(1638.1176, 458.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"167.0975@1.629","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"167.0975@1.629","Ionization mode":"+","Mass":"167.0975","Retention Time":"1.629","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(168.1048, 10071.03)(169.1008, 3147.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"169.1137@12.21","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"169.1137@12.21","Ionization mode":"+","Mass":"169.1137","Retention Time":"12.21","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(170.1209, 6443.4)(171.1326, 1277.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1693.0693@10.589","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1693.0693@10.589","Ionization mode":"-","Mass":"1693.0693","Retention Time":"10.589","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1692.0621, 1012.42)(1693.0685, 706.16)(1694.066, 750.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1699.094@9.058","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1699.094@9.058","Ionization mode":"-","Mass":"1699.094","Retention Time":"9.058","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1698.0868, 1939.57)(1699.0894, 2083.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"16alpha,17alpha-Dihydroxyprogesterone acetophenide 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[ C22 H30 O6, overall=58.15, db=58.15, CAS ID=51705-19-2, METLIN ID=45692 ]","CAS Number":"51705-19-2","ChEBI ID":"","Compound Name":"16-phenoxy tetranor PGF2?","Ionization mode":"+","Mass":"390.2027","Retention Time":"6.313","Score":"58.15","KEGG ID":"","MS1 Composite Spectrum":"(391.21, 5023.32)(392.2177, 1859.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate)","Annotations":"17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate) [ C25 H32 O8, overall=72.14, db=72.14, KEGG ID=C15429, METLIN ID=70898 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate)","Ionization mode":"+","Mass":"482.1907","Retention Time":"3.458","Score":"72.14","KEGG ID":"C15429","MS1 Composite Spectrum":"(483.198, 14715.24)(484.2038, 3049.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 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1920.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"177.0357@1.656","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"177.0357@1.656","Ionization mode":"-","Mass":"177.0357","Retention Time":"1.656","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(176.0284, 5605.59)(177.0294, 2045.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"179.8876@1.094","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"179.8876@1.094","Ionization mode":"-","Mass":"179.8876","Retention Time":"1.094","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(178.8803, 28263.22)(179.8823, 1208.74)(180.878, 14917.95)(181.8781, 873.49)(182.875, 1315.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Hydroxy-2-oxa-5alpha-androstan-3-one","Annotations":"17beta-Hydroxy-2-oxa-5alpha-androstan-3-one [ C18 H28 O3, overall=85.33, db=85.33, KEGG ID=C14911, METLIN ID=70413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Hydroxy-2-oxa-5alpha-androstan-3-one","Ionization mode":"+","Mass":"292.204","Retention Time":"7.634","Score":"85.33","KEGG ID":"C14911","MS1 Composite Spectrum":"(293.2113, 12523.28)(294.2146, 2634.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate","Annotations":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate [ C23 H34 O3, overall=56.85, db=56.85, KEGG ID=C15374, METLIN ID=70846 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate","Ionization mode":"+","Mass":"380.2343","Retention Time":"5.99","Score":"56.85","KEGG ID":"C15374","MS1 Composite Spectrum":"(381.2415, 4193.31)(382.2467, 1513.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate +10.393","Annotations":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate [ C23 H34 O3, overall=41.51, db=41.51, KEGG ID=C15374, METLIN ID=70846 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate +10.393","Ionization mode":"+","Mass":"358.2525","Retention Time":"10.393","Score":"41.51","KEGG ID":"C15374","MS1 Composite Spectrum":"(381.2415, 2720.61)(376.2867, 2053.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Pyrazol-3-ylandrost-5-en-3beta-ol +7.36","Annotations":"17beta-Pyrazol-3-ylandrost-5-en-3beta-ol [ C22 H32 N2 O, overall=70.82, db=70.82, KEGG ID=C15197, METLIN ID=70685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Pyrazol-3-ylandrost-5-en-3beta-ol +7.36","Ionization mode":"+","Mass":"362.2323","Retention Time":"7.36","Score":"70.82","KEGG ID":"C15197","MS1 Composite Spectrum":"(363.2396, 5594.0)(364.2415, 1724.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-Epiestriol","Annotations":"17-Epiestriol [ C18 H24 O3, overall=45.53, db=45.53, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ]","CAS Number":"1228-72-4","ChEBI ID":"","Compound Name":"17-Epiestriol","Ionization mode":"+","Mass":"288.1706","Retention Time":"3.268","Score":"45.53","KEGG ID":"","MS1 Composite Spectrum":"(311.161, 2337.87)(289.1755, 1553.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"1","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"17-Epiestriol +3.407","Annotations":"17-Epiestriol [ C18 H24 O3, overall=67.43, db=67.43, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ]","CAS Number":"1228-72-4","ChEBI ID":"","Compound Name":"17-Epiestriol +3.407","Ionization mode":"+","Mass":"310.1533","Retention Time":"3.407","Score":"67.43","KEGG ID":"","MS1 Composite Spectrum":"(311.1605, 6082.12)(312.1611, 1358.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"1","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"17-Epiestriol +4.309","Annotations":"17-Epiestriol [ C18 H24 O3, overall=72.71, db=72.71, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ]","CAS Number":"1228-72-4","ChEBI ID":"","Compound Name":"17-Epiestriol +4.309","Ionization mode":"+","Mass":"310.1546","Retention Time":"4.309","Score":"72.71","KEGG ID":"","MS1 Composite Spectrum":"(311.1619, 5417.75)(312.1674, 1404.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"1","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"17-Epiestriol +4.471","Annotations":"17-Epiestriol [ C18 H24 O3, overall=20.46, db=20.46, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ]","CAS Number":"1228-72-4","ChEBI ID":"","Compound Name":"17-Epiestriol +4.471","Ionization mode":"+","Mass":"288.1693","Retention Time":"4.471","Score":"20.46","KEGG ID":"","MS1 Composite Spectrum":"(311.1585, 2637.22)(289.1765, 4783.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"1","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"17-Epiestriol +4.642","Annotations":"17-Epiestriol [ C18 H24 O3, overall=56.80, db=56.80, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ]","CAS Number":"1228-72-4","ChEBI ID":"","Compound Name":"17-Epiestriol +4.642","Ionization mode":"+","Mass":"310.1532","Retention Time":"4.642","Score":"56.8","KEGG ID":"","MS1 Composite Spectrum":"(311.1605, 5794.0)(312.1658, 2155.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"1","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide +5.125","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=79.17, db=79.17, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide +5.125","Ionization mode":"+","Mass":"506.2491","Retention Time":"5.125","Score":"79.17","KEGG ID":"","MS1 Composite Spectrum":"(507.2564, 18842.67)(508.2597, 5488.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"1","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide +5.203","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=80.11, db=80.11, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide +5.203","Ionization mode":"+","Mass":"506.2491","Retention Time":"5.203","Score":"80.11","KEGG ID":"","MS1 Composite Spectrum":"(507.2563, 20487.73)(508.2596, 5606.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"1","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide +6.139","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=47.27, db=47.27, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide +6.139","Ionization mode":"+","Mass":"468.272","Retention Time":"6.139","Score":"47.27","KEGG ID":"C03033","MS1 Composite Spectrum":"(451.2687, 1311.64)(469.2792, 1719.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide +6.333","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=74.01, db=74.01, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide +6.333","Ionization mode":"+","Mass":"484.267","Retention Time":"6.333","Score":"74.01","KEGG ID":"","MS1 Composite Spectrum":"(507.2561, 5783.34)(508.2602, 1936.48)(502.3009, 10917.13)(503.3046, 3709.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"1","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide +6.63","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=98.97, db=98.97, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide +6.63","Ionization mode":"+","Mass":"490.2543","Retention Time":"6.63","Score":"98.97","KEGG ID":"C03033","MS1 Composite Spectrum":"(491.2616, 62134.84)(492.2649, 17444.24)(493.2688, 4263.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide +7.386","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=44.20, db=44.20, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide +7.386","Ionization mode":"+","Mass":"468.2727","Retention Time":"7.386","Score":"44.2","KEGG ID":"C03033","MS1 Composite Spectrum":"(491.2628, 2223.83)(486.3048, 1471.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -6.168","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=76.88, db=76.88, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -6.168","Ionization mode":"-","Mass":"484.2659","Retention Time":"6.168","Score":"76.88","KEGG ID":"","MS1 Composite Spectrum":"(483.2587, 3385.01)(484.2619, 883.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"1","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -6.316","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=92.50, db=92.50, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -6.316","Ionization mode":"-","Mass":"484.2654","Retention Time":"6.316","Score":"92.5","KEGG ID":"","MS1 Composite Spectrum":"(483.2581, 14778.4)(484.2616, 4273.91)(485.2637, 967.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"1","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -6.401","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=89.59, db=89.59, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -6.401","Ionization mode":"-","Mass":"468.2706","Retention Time":"6.401","Score":"89.59","KEGG ID":"C03033","MS1 Composite Spectrum":"(467.2633, 11119.77)(468.2664, 2848.03)(469.2718, 884.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -6.611","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=91.01, db=91.01, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -6.611","Ionization mode":"-","Mass":"468.2705","Retention Time":"6.611","Score":"91.01","KEGG ID":"C03033","MS1 Composite Spectrum":"(467.2624, 1067.51)(513.2688, 11063.21)(514.2721, 3476.42)(515.2743, 968.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -6.629","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=41.58, db=41.58, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -6.629","Ionization mode":"-","Mass":"514.276","Retention Time":"6.629","Score":"41.58","KEGG ID":"C03033","MS1 Composite Spectrum":"(513.2688, 8029.76)(514.2682, 3460.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -7.07","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=47.18, db=47.18, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -7.07","Ionization mode":"-","Mass":"468.2709","Retention Time":"7.07","Score":"47.18","KEGG ID":"C03033","MS1 Composite Spectrum":"(467.2636, 2218.66)(468.265, 1290.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-Methylmorphinan","Annotations":"17-Methylmorphinan [ C17 H23 N, overall=64.43, db=64.43, CAS ID=3882-38-0, KEGG ID=C11788, METLIN ID=69219 ]","CAS Number":"3882-38-0","ChEBI ID":"","Compound Name":"17-Methylmorphinan","Ionization mode":"+","Mass":"263.1628","Retention Time":"1.618","Score":"64.43","KEGG ID":"C11788","MS1 Composite Spectrum":"(264.1701, 4889.56)(265.1727, 1128.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide","Annotations":"17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=63.78, db=63.78, METLIN ID=64707 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenoxy trinor PGF2? ethyl amide","Ionization mode":"-","Mass":"431.2655","Retention Time":"9.234","Score":"63.78","KEGG ID":"","MS1 Composite Spectrum":"(430.2623, 1593.02)(476.2631, 6399.44)(477.265, 1943.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide +6.546","Annotations":"17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=42.09, db=42.09, METLIN ID=64707 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenoxy trinor PGF2? ethyl amide +6.546","Ionization mode":"+","Mass":"431.2684","Retention Time":"6.546","Score":"42.09","KEGG ID":"","MS1 Composite Spectrum":"(454.2566, 1645.54)(432.276, 2747.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide -10.394","Annotations":"17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=50.11, db=50.11, METLIN ID=64707 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenoxy trinor PGF2? ethyl amide -10.394","Ionization mode":"-","Mass":"477.2699","Retention Time":"10.394","Score":"50.11","KEGG ID":"","MS1 Composite Spectrum":"(476.2626, 2232.19)(477.2641, 811.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenoxy trinor Prostaglandin F2? isopropyl ester","Annotations":"17-phenoxy trinor Prostaglandin F2? isopropyl ester [ C26 H38 O6, overall=79.57, db=79.57, METLIN ID=45293 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenoxy trinor Prostaglandin F2? isopropyl ester","Ionization mode":"+","Mass":"464.2771","Retention Time":"6.849","Score":"79.57","KEGG ID":"","MS1 Composite Spectrum":"(447.2736, 9710.94)(448.2773, 2919.84)(465.2853, 2928.79)(466.2887, 1308.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenyl trinor PGF2? diethyl amide","Annotations":"17-phenyl trinor PGF2? diethyl amide [ C27 H41 N O4, overall=67.41, db=67.41, METLIN ID=45717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenyl trinor PGF2? diethyl amide","Ionization mode":"+","Mass":"443.3024","Retention Time":"7.011","Score":"67.41","KEGG ID":"","MS1 Composite Spectrum":"(444.3097, 4423.6)(445.3119, 1661.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H41 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-Propyl-5alpha-androst-2-en-17beta-ol","Annotations":"17-Propyl-5alpha-androst-2-en-17beta-ol [ C22 H36 O, overall=80.04, db=80.04, KEGG ID=C14933, METLIN ID=70435 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Propyl-5alpha-androst-2-en-17beta-ol","Ionization mode":"+","Mass":"338.2575","Retention Time":"7.296","Score":"80.04","KEGG ID":"C14933","MS1 Composite Spectrum":"(339.2648, 5408.61)(340.2676, 1364.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-trifluoromethylphenyl trinor PGF2?","Annotations":"17-trifluoromethylphenyl trinor PGF2? [ C24 H31 F3 O5, overall=67.90, db=67.90, CAS ID=221246-34-0, METLIN ID=45726 ]","CAS Number":"221246-34-0","ChEBI ID":"","Compound Name":"17-trifluoromethylphenyl trinor PGF2?","Ionization mode":"-","Mass":"502.2186","Retention Time":"7.581","Score":"67.9","KEGG ID":"","MS1 Composite Spectrum":"(501.2113, 2416.03)(502.2139, 919.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 F3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-trifluoromethylphenyl trinor PGF2? -7.58","Annotations":"17-trifluoromethylphenyl trinor PGF2? [ C24 H31 F3 O5, overall=78.24, db=78.24, CAS ID=221246-34-0, METLIN ID=45726 ]","CAS Number":"221246-34-0","ChEBI ID":"","Compound Name":"17-trifluoromethylphenyl trinor PGF2? -7.58","Ionization mode":"-","Mass":"456.2131","Retention Time":"7.58","Score":"78.24","KEGG ID":"","MS1 Composite Spectrum":"(455.2055, 1465.32)(501.2113, 13524.74)(502.2149, 4012.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 F3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-trifluoromethylphenyl trinor PGF2? -8.227","Annotations":"17-trifluoromethylphenyl trinor PGF2? [ C24 H31 F3 O5, overall=97.43, db=97.43, CAS ID=221246-34-0, METLIN ID=45726 ]","CAS Number":"221246-34-0","ChEBI ID":"","Compound Name":"17-trifluoromethylphenyl trinor PGF2? -8.227","Ionization mode":"-","Mass":"456.2133","Retention Time":"8.227","Score":"97.43","KEGG ID":"","MS1 Composite Spectrum":"(455.2064, 1636.5)(515.2271, 41881.31)(516.2307, 12819.98)(517.2329, 2670.98)(518.2357, 263.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 F3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-trifluoromethylphenyl-13,14-dihydro trinor PGF2?","Annotations":"17-trifluoromethylphenyl-13,14-dihydro trinor PGF2? [ C24 H33 F3 O5, overall=64.07, db=64.07, METLIN ID=45727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-trifluoromethylphenyl-13,14-dihydro trinor PGF2?","Ionization mode":"-","Mass":"504.234","Retention Time":"7.797","Score":"64.07","KEGG ID":"","MS1 Composite Spectrum":"(503.2268, 3178.53)(504.231, 1295.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H33 F3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1?","Annotations":"17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1? [ C24 H35 F3 O5, overall=74.41, db=74.41, METLIN ID=45619 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1?","Ionization mode":"-","Mass":"460.2449","Retention Time":"8.081","Score":"74.41","KEGG ID":"","MS1 Composite Spectrum":"(459.2376, 6347.34)(460.24, 2008.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35 F3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"183.1367@3.458","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"183.1367@3.458","Ionization mode":"+","Mass":"183.1367","Retention Time":"3.458","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(184.144, 4212.65)(185.1443, 1668.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"184.8556@1.091","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"184.8556@1.091","Ionization mode":"-","Mass":"184.8556","Retention Time":"1.091","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(183.8483, 58467.45)(184.8491, 2507.96)(185.8452, 41114.69)(186.8465, 1741.47)(187.8426, 7712.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +10.579","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=82.15, db=82.15, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +10.579","Ionization mode":"+","Mass":"331.2726","Retention Time":"10.579","Score":"82.15","KEGG ID":"","MS1 Composite Spectrum":"(332.2799, 12347.23)(333.283, 2926.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +13.44","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=47.61, db=47.61, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +13.44","Ionization mode":"+","Mass":"349.2832","Retention Time":"13.44","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(332.2795, 2524.53)(350.2914, 1782.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"18-hydroxy-9S,10R-epoxy-stearic acid +10.572","Annotations":"18-hydroxy-9S,10R-epoxy-stearic acid [ C18 H34 O4, overall=82.73, db=82.73, Lipid ID=LMFA02000004, METLIN ID=36011 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9S,10R-epoxy-stearic acid +10.572","Ionization mode":"+","Mass":"336.2278","Retention Time":"10.572","Score":"82.73","KEGG ID":"","MS1 Composite Spectrum":"(337.2351, 19333.6)(338.2388, 4457.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000004"},{"Metabolite":"18-Oxocortisol","Annotations":"18-Oxocortisol [ C21 H28 O6, overall=79.37, db=79.37, CAS ID=2410-60-8, METLIN ID=5321, HMP ID=HMDB00332 ]","CAS Number":"2410-60-8","ChEBI ID":"","Compound Name":"18-Oxocortisol","Ionization mode":"+","Mass":"398.1716","Retention Time":"3.833","Score":"79.37","KEGG ID":"","MS1 Composite Spectrum":"(399.1788, 9694.11)(400.1831, 2188.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O6","Frequency":"1","HMP ID":"HMDB00332","LMP ID":""},{"Metabolite":"18-oxo-Resolvin E1 +6.21","Annotations":"18-oxo-Resolvin E1 [ C20 H28 O5, overall=77.49, db=77.49, Lipid ID=LMFA03070044, METLIN ID=75044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-oxo-Resolvin E1 +6.21","Ionization mode":"+","Mass":"348.194","Retention Time":"6.21","Score":"77.49","KEGG ID":"","MS1 Composite Spectrum":"(371.1832, 3566.29)(349.201, 6795.86)(350.2049, 1894.51)(366.2286, 2953.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03070044"},{"Metabolite":"18-oxo-Resolvin E1 -6.181","Annotations":"18-oxo-Resolvin E1 [ C20 H28 O5, overall=80.08, db=80.08, Lipid ID=LMFA03070044, METLIN ID=75044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-oxo-Resolvin E1 -6.181","Ionization mode":"-","Mass":"348.1926","Retention Time":"6.181","Score":"80.08","KEGG ID":"","MS1 Composite Spectrum":"(347.1853, 4171.08)(348.1892, 998.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03070044"},{"Metabolite":"18-oxo-Resolvin E1 -8.888","Annotations":"18-oxo-Resolvin E1 [ C20 H28 O5, overall=70.91, db=70.91, Lipid ID=LMFA03070044, METLIN ID=75044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-oxo-Resolvin E1 -8.888","Ionization mode":"-","Mass":"348.193","Retention Time":"8.888","Score":"70.91","KEGG ID":"","MS1 Composite Spectrum":"(347.1857, 2763.64)(348.1907, 833.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03070044"},{"Metabolite":"198.1114@3.015","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"198.1114@3.015","Ionization mode":"+","Mass":"198.1114","Retention Time":"3.015","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(199.1186, 4905.37)(200.127, 1823.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"198.815@0.941","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"198.815@0.941","Ionization mode":"-","Mass":"198.815","Retention Time":"0.941","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(197.8078, 37300.72)(198.8087, 1110.01)(199.8047, 18325.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"19-hydroxy-PGA2","Annotations":"19-hydroxy-PGA2 [ C20 H30 O5, overall=58.41, db=58.41, Lipid ID=LMFA03010130, METLIN ID=36182 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-PGA2","Ionization mode":"+","Mass":"350.2098","Retention Time":"6.13","Score":"58.41","KEGG ID":"","MS1 Composite Spectrum":"(333.2054, 2382.53)(373.1998, 5754.17)(374.2035, 2204.03)(351.2167, 4953.24)(352.2206, 1930.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010130"},{"Metabolite":"19-hydroxy-PGA2 +6.978","Annotations":"19-hydroxy-PGA2 [ C20 H30 O5, overall=41.65, db=41.65, Lipid ID=LMFA03010130, METLIN ID=36182 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-PGA2 +6.978","Ionization mode":"+","Mass":"350.209","Retention Time":"6.978","Score":"41.65","KEGG ID":"","MS1 Composite Spectrum":"(373.1996, 2653.34)(368.2417, 2803.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010130"},{"Metabolite":"19-hydroxy-PGA2 +7.509","Annotations":"19-hydroxy-PGA2 [ C20 H30 O5, overall=66.90, db=66.90, Lipid ID=LMFA03010130, METLIN ID=36182 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-PGA2 +7.509","Ionization mode":"+","Mass":"350.2097","Retention Time":"7.509","Score":"66.9","KEGG ID":"","MS1 Composite Spectrum":"(373.1996, 2855.57)(351.2167, 5761.44)(352.2208, 1977.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010130"},{"Metabolite":"19-hydroxy-Resolvin E1 +3.402","Annotations":"19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=70.94, db=70.94, Lipid ID=LMFA03070045, METLIN ID=75045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-Resolvin E1 +3.402","Ionization mode":"+","Mass":"388.1866","Retention Time":"3.402","Score":"70.94","KEGG ID":"","MS1 Composite Spectrum":"(389.1938, 12434.91)(390.1953, 3709.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA03070045"},{"Metabolite":"19-Oxo-9-cis-retinoic acid","Annotations":"19-Oxo-9-cis-retinoic acid [ C20 H26 O3, overall=51.09, db=51.09, Lipid ID=LMPR01090031, METLIN ID=41522 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-Oxo-9-cis-retinoic acid","Ionization mode":"+","Mass":"314.1908","Retention Time":"5.18","Score":"51.09","KEGG ID":"","MS1 Composite Spectrum":"(337.1801, 7495.26)(338.186, 1967.99)(332.2246, 6527.99)(333.2201, 1469.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPR01090031"},{"Metabolite":"1'-Acetoxyeugenol acetate","Annotations":"1'-Acetoxyeugenol acetate [ C14 H16 O5, overall=44.20, db=44.20, CAS ID=53890-24-7, KEGG ID=C10427, METLIN ID=68319 ]","CAS Number":"53890-24-7","ChEBI ID":"","Compound Name":"1'-Acetoxyeugenol acetate","Ionization mode":"+","Mass":"264.1018","Retention Time":"4.993","Score":"44.2","KEGG ID":"C10427","MS1 Composite Spectrum":"(265.108, 1737.88)(282.1373, 1394.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol","Annotations":"1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol [ C19 H32 O2 S2, overall=59.80, db=59.80, KEGG ID=C14960, METLIN ID=70459 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol","Ionization mode":"-","Mass":"416.2045","Retention Time":"3.397","Score":"59.8","KEGG ID":"C14960","MS1 Composite Spectrum":"(415.1973, 5878.1)(416.2, 1784.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-amino-3,3-diethoxypropane","Annotations":"1-amino-3,3-diethoxypropane [ C7 H17 N O2, overall=86.88, db=86.88, METLIN ID=85016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-amino-3,3-diethoxypropane","Ionization mode":"+","Mass":"147.1263","Retention Time":"1.284","Score":"86.88","KEGG ID":"","MS1 Composite Spectrum":"(148.1336, 38089.2)(149.1369, 3121.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +1.844","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=82.69, db=82.69, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +1.844","Ionization mode":"+","Mass":"143.0947","Retention Time":"1.844","Score":"82.69","KEGG ID":"","MS1 Composite Spectrum":"(144.102, 11958.84)(145.104, 1295.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"1","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +2.185","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=87.20, db=87.20, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +2.185","Ionization mode":"+","Mass":"143.0947","Retention Time":"2.185","Score":"87.2","KEGG ID":"","MS1 Composite Spectrum":"(144.102, 37517.0)(145.1053, 3511.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"1","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +2.262","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=87.54, db=87.54, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +2.262","Ionization mode":"+","Mass":"143.0948","Retention Time":"2.262","Score":"87.54","KEGG ID":"","MS1 Composite Spectrum":"(144.1021, 48777.93)(145.105, 3738.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"1","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Caffeoyl-beta-D-glucose","Annotations":"1-Caffeoyl-beta-D-glucose [ C15 H18 O9, overall=82.44, db=82.44, CAS ID=14364-08-0, KEGG ID=C10433, METLIN ID=68323 ]","CAS Number":"14364-08-0","ChEBI ID":"","Compound Name":"1-Caffeoyl-beta-D-glucose","Ionization mode":"-","Mass":"342.0945","Retention Time":"1.388","Score":"82.44","KEGG ID":"C10433","MS1 Composite Spectrum":"(341.0872, 17957.25)(342.0916, 3161.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol","Annotations":"1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol [ C20 H21 N3 O, overall=42.62, db=42.62, KEGG ID=C11560, METLIN ID=69093 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol","Ionization mode":"+","Mass":"319.1704","Retention Time":"3.291","Score":"42.62","KEGG ID":"C11560","MS1 Composite Spectrum":"(342.1603, 2018.36)(320.177, 2969.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Epideacetylbowdensine +3.503","Annotations":"1-Epideacetylbowdensine [ C19 H23 N O6, overall=51.77, db=51.77, KEGG ID=C12169, METLIN ID=69339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Epideacetylbowdensine +3.503","Ionization mode":"+","Mass":"361.1536","Retention Time":"3.503","Score":"51.77","KEGG ID":"C12169","MS1 Composite Spectrum":"(362.1608, 4196.02)(363.1659, 1740.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Epideacetylbowdensine +4.148","Annotations":"1-Epideacetylbowdensine [ C19 H23 N O6, overall=80.07, db=80.07, KEGG ID=C12169, METLIN ID=69339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Epideacetylbowdensine +4.148","Ionization mode":"+","Mass":"361.1523","Retention Time":"4.148","Score":"80.07","KEGG ID":"C12169","MS1 Composite Spectrum":"(362.1595, 9988.22)(363.1631, 2542.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Fluorocyclohexadiene-cis,cis-1,2-diol","Annotations":"1-Fluorocyclohexadiene-cis,cis-1,2-diol [ C6 H7 F O2, overall=72.16, db=72.16, KEGG ID=C16484, METLIN ID=71225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Fluorocyclohexadiene-cis,cis-1,2-diol","Ionization mode":"+","Mass":"152.0266","Retention Time":"0.842","Score":"72.16","KEGG ID":"C16484","MS1 Composite Spectrum":"(153.0339, 16606.97)(154.0375, 1307.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 F O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Guanidino-1-deoxy-scyllo-inositol","Annotations":"1-Guanidino-1-deoxy-scyllo-inositol [ C7 H15 N3 O5, overall=44.82, db=44.82, CAS ID=, KEGG ID=C04280, METLIN ID=64555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Guanidino-1-deoxy-scyllo-inositol","Ionization mode":"-","Mass":"267.1097","Retention Time":"3.173","Score":"44.82","KEGG ID":"C04280","MS1 Composite Spectrum":"(266.1024, 2259.6)(267.0974, 721.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-","Annotations":"1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]- [ C16 H15 F2 N3 O5 S, overall=51.42, db=51.42, CAS ID=127780-16-9, METLIN ID=1700 ]","CAS Number":"127780-16-9","ChEBI ID":"","Compound Name":"1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-","Ionization mode":"-","Mass":"459.0937","Retention Time":"1.686","Score":"51.42","KEGG ID":"","MS1 Composite Spectrum":"(458.0865, 2330.68)(459.0896, 684.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 F2 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Hydroxyhexane-1,2,6-tricarboxylate +1.339","Annotations":"1-Hydroxyhexane-1,2,6-tricarboxylate [ C9 H14 O7, overall=46.45, db=46.45, KEGG ID=C16600, METLIN ID=71256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Hydroxyhexane-1,2,6-tricarboxylate +1.339","Ionization mode":"+","Mass":"234.0744","Retention Time":"1.339","Score":"46.45","KEGG ID":"C16600","MS1 Composite Spectrum":"(257.0634, 2674.35)(252.1083, 3631.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone +5.542","Annotations":"1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone [ C16 H17 N O2, overall=64.93, db=64.93, KEGG ID=C14901, METLIN ID=70403 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone +5.542","Ionization mode":"+","Mass":"255.1262","Retention Time":"5.542","Score":"64.93","KEGG ID":"C14901","MS1 Composite Spectrum":"(256.1334, 5651.04)(257.1364, 1824.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylhypoxanthine +2.314","Annotations":"1-Methylhypoxanthine [ C6 H6 N4 O, overall=47.81, db=47.81, CAS ID=1125-39-9, METLIN ID=3779 ]","CAS Number":"1125-39-9","ChEBI ID":"","Compound Name":"1-Methylhypoxanthine +2.314","Ionization mode":"+","Mass":"150.0543","Retention Time":"2.314","Score":"47.81","KEGG ID":"","MS1 Composite Spectrum":"(151.0616, 6129.15)(152.0703, 1231.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylhypoxanthine +3.451","Annotations":"1-Methylhypoxanthine [ C6 H6 N4 O, overall=65.38, db=65.38, CAS ID=1125-39-9, METLIN ID=3779 ]","CAS Number":"1125-39-9","ChEBI ID":"","Compound Name":"1-Methylhypoxanthine +3.451","Ionization mode":"+","Mass":"150.0543","Retention Time":"3.451","Score":"65.38","KEGG ID":"","MS1 Composite Spectrum":"(151.0615, 13743.36)(152.0696, 1918.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.238","Annotations":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide [ C25 H34 N4 O8, overall=78.84, db=78.84, CAS ID=, METLIN ID=3146 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.238","Ionization mode":"+","Mass":"518.2383","Retention Time":"5.238","Score":"78.84","KEGG ID":"","MS1 Composite Spectrum":"(519.2456, 10941.96)(520.2476, 2943.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.52","Annotations":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide [ C25 H34 N4 O8, overall=66.00, db=66.00, CAS ID=, METLIN ID=3146 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.52","Ionization mode":"+","Mass":"518.2376","Retention Time":"5.52","Score":"66","KEGG ID":"","MS1 Composite Spectrum":"(519.2449, 4687.39)(520.2494, 1884.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylpyrrolinium","Annotations":"1-Methylpyrrolinium [ C5 H10 N, overall=47.57, db=47.57, CAS ID=, KEGG ID=C06178, METLIN ID=63887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Methylpyrrolinium","Ionization mode":"+","Mass":"83.0736","Retention Time":"0.839","Score":"47.57","KEGG ID":"C06178","MS1 Composite Spectrum":"(84.0807, 2809.13)(101.1078, 2035.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyluric acid -2.872","Annotations":"1-Methyluric acid [ C6 H6 N4 O3, overall=75.19, db=75.19, CAS ID=708-79-2, KEGG ID=C16359, METLIN ID=2821, HMP ID=HMDB03099 ]","CAS Number":"708-79-2","ChEBI ID":"","Compound Name":"1-Methyluric acid -2.872","Ionization mode":"-","Mass":"182.0439","Retention Time":"2.872","Score":"75.19","KEGG ID":"C16359","MS1 Composite Spectrum":"(181.0366, 5652.56)(182.0432, 614.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O3","Frequency":"1","HMP ID":"HMDB03099","LMP ID":""},{"Metabolite":"1-Naphthylamine +4.66","Annotations":"1-Naphthylamine [ C10 H9 N, overall=44.93, db=44.93, CAS ID=134-32-7, KEGG ID=C14790, METLIN ID=70324 ]","CAS Number":"134-32-7","ChEBI ID":"","Compound Name":"1-Naphthylamine +4.66","Ionization mode":"+","Mass":"121.09","Retention Time":"4.66","Score":"44.93","KEGG ID":"C14790","MS1 Composite Spectrum":"(144.0801, 2478.82)(139.1226, 2362.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Naphthylmethanol glucuronide -4.159","Annotations":"1-Naphthylmethanol glucuronide [ C17 H18 O7, overall=78.64, db=78.64, CAS ID=99473-19-5, METLIN ID=2761 ]","CAS Number":"99473-19-5","ChEBI ID":"","Compound Name":"1-Naphthylmethanol glucuronide -4.159","Ionization mode":"-","Mass":"380.1098","Retention Time":"4.159","Score":"78.64","KEGG ID":"","MS1 Composite Spectrum":"(379.1025, 4130.1)(380.1055, 914.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol","Annotations":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol [ C29 H46 N4 O8, overall=61.74, db=61.74, METLIN ID=62997 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol","Ionization mode":"+","Mass":"600.316","Retention Time":"6.89","Score":"61.74","KEGG ID":"","MS1 Composite Spectrum":"(601.3233, 7403.09)(602.3271, 2831.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol","Annotations":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol [ C14 H25 N O11, overall=43.68, db=43.68, KEGG ID=C19784, METLIN ID=73358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol","Ionization mode":"+","Mass":"383.1441","Retention Time":"1.023","Score":"43.68","KEGG ID":"C19784","MS1 Composite Spectrum":"(406.1332, 4942.22)(384.1518, 1671.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.1","Annotations":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol [ C14 H25 N O11, overall=79.11, db=79.11, KEGG ID=C19784, METLIN ID=73358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.1","Ionization mode":"+","Mass":"405.1248","Retention Time":"1.1","Score":"79.11","KEGG ID":"C19784","MS1 Composite Spectrum":"(406.132, 16724.8)(407.1353, 3437.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-O-Feruloyl-?-D-glucose","Annotations":"1-O-Feruloyl-?-D-glucose [ C16 H20 O9, overall=71.46, db=71.46, CAS ID=, KEGG ID=C17759, METLIN ID=64481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-O-Feruloyl-?-D-glucose","Ionization mode":"-","Mass":"416.1307","Retention Time":"3.345","Score":"71.46","KEGG ID":"C17759","MS1 Composite Spectrum":"(415.1234, 3303.39)(416.1266, 857.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Oleoyl Lysophosphatidic Acid","Annotations":"1-Oleoyl Lysophosphatidic Acid [ C21 H41 O7 P, overall=62.85, db=62.85, CAS ID=22556-62-3, METLIN ID=5432, HMP ID=HMDB00443 ]","CAS Number":"22556-62-3","ChEBI ID":"","Compound Name":"1-Oleoyl Lysophosphatidic Acid","Ionization mode":"+","Mass":"458.2411","Retention Time":"5.536","Score":"62.85","KEGG ID":"","MS1 Composite Spectrum":"(459.2484, 5626.0)(460.2516, 2271.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 O7 P","Frequency":"1","HMP ID":"HMDB00443","LMP ID":""},{"Metabolite":"1-O-Methyl-myo-inositol -1.215","Annotations":"1-O-Methyl-myo-inositol [ C7 H14 O6, overall=47.28, db=47.28, CAS ID=, KEGG ID=C03659, METLIN ID=63285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-O-Methyl-myo-inositol -1.215","Ionization mode":"-","Mass":"194.0787","Retention Time":"1.215","Score":"47.28","KEGG ID":"C03659","MS1 Composite Spectrum":"(193.0715, 4340.44)(175.0604, 595.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Phenyl-5-heptene-1,3-diyne","Annotations":"1-Phenyl-5-heptene-1,3-diyne [ C13 H10, overall=47.59, db=47.59, CAS ID=13678-98-3, KEGG ID=C08457, METLIN ID=66991 ]","CAS Number":"13678-98-3","ChEBI ID":"","Compound Name":"1-Phenyl-5-heptene-1,3-diyne","Ionization mode":"+","Mass":"149.0523","Retention Time":"1.406","Score":"47.59","KEGG ID":"C08457","MS1 Composite Spectrum":"(167.0856, 5439.13)(316.1391, 5355.31)(317.1369, 1991.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Phenylbiguanide","Annotations":"1-Phenylbiguanide [ C8 H11 N5, overall=41.32, db=41.32, CAS ID=102-02-3, METLIN ID=44226 ]","CAS Number":"102-02-3","ChEBI ID":"","Compound Name":"1-Phenylbiguanide","Ionization mode":"+","Mass":"177.1033","Retention Time":"3.871","Score":"41.32","KEGG ID":"","MS1 Composite Spectrum":"(200.0927, 15062.15)(201.1003, 2516.54)(178.1075, 1385.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-tert-Butoxy-2-propanol","Annotations":"1-tert-Butoxy-2-propanol [ C7 H16 O2, overall=76.34, db=76.34, CAS ID=57018-52-7, KEGG ID=C19356, METLIN ID=73061 ]","CAS Number":"57018-52-7","ChEBI ID":"","Compound Name":"1-tert-Butoxy-2-propanol","Ionization mode":"+","Mass":"154.0975","Retention Time":"5.157","Score":"76.34","KEGG ID":"C19356","MS1 Composite Spectrum":"(137.0941, 7343.52)(155.1047, 37937.1)(156.1079, 5300.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Tridecene-3,5,7,9,11-pentayne +6.287","Annotations":"1-Tridecene-3,5,7,9,11-pentayne [ C13 H6, overall=60.07, db=60.07, CAS ID=2060-59-5, KEGG ID=C08464, METLIN ID=66997 ]","CAS Number":"2060-59-5","ChEBI ID":"","Compound Name":"1-Tridecene-3,5,7,9,11-pentayne +6.287","Ionization mode":"+","Mass":"179.0744","Retention Time":"6.287","Score":"60.07","KEGG ID":"C08464","MS1 Composite Spectrum":"(180.0817, 3551.82)(181.0878, 746.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101)","Annotations":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) [ C19 H23 N O5, overall=83.32, db=83.32, CAS ID=, METLIN ID=44361 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101)","Ionization mode":"+","Mass":"362.1846","Retention Time":"4.876","Score":"83.32","KEGG ID":"","MS1 Composite Spectrum":"(363.1919, 14904.95)(364.1945, 3239.89)(365.2018, 1421.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +4.389","Annotations":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) [ C19 H23 N O5, overall=57.16, db=57.16, CAS ID=, METLIN ID=44361 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +4.389","Ionization mode":"+","Mass":"362.1843","Retention Time":"4.389","Score":"57.16","KEGG ID":"","MS1 Composite Spectrum":"(363.1916, 4066.5)(364.193, 1770.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2(3H)-Furanone +1.625","Annotations":"2(3H)-Furanone [ C4 H4 O2, overall=21.30, db=21.30, CAS ID=20825-71-2, KEGG ID=C17602, METLIN ID=71807 ]","CAS Number":"20825-71-2","ChEBI ID":"","Compound Name":"2(3H)-Furanone +1.625","Ionization mode":"+","Mass":"84.0219","Retention Time":"1.625","Score":"21.3","KEGG ID":"C17602","MS1 Composite Spectrum":"(85.0286, 3969.93)(186.0783, 8902.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(Acetamidomethylene)succinate","Annotations":"2-(Acetamidomethylene)succinate [ C7 H9 N O5, overall=31.01, db=31.01, CAS ID=, KEGG ID=C01215, METLIN ID=63871 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(Acetamidomethylene)succinate","Ionization mode":"-","Mass":"187.0465","Retention Time":"0.937","Score":"31.01","KEGG ID":"C01215","MS1 Composite Spectrum":"(186.0388, 2170.42)(232.0461, 1085.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(Acetamidomethylene)succinate +1.835","Annotations":"2-(Acetamidomethylene)succinate [ C7 H9 N O5, overall=40.23, db=40.23, CAS ID=, KEGG ID=C01215, METLIN ID=63871 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(Acetamidomethylene)succinate +1.835","Ionization mode":"+","Mass":"187.0492","Retention Time":"1.835","Score":"40.23","KEGG ID":"C01215","MS1 Composite Spectrum":"(210.038, 4845.33)(188.0566, 11467.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(beta-D-Glucosyl)-sn-glycerol","Annotations":"2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=47.27, db=47.27, KEGG ID=C11546, METLIN ID=69092 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(beta-D-Glucosyl)-sn-glycerol","Ionization mode":"-","Mass":"254.0998","Retention Time":"1.152","Score":"47.27","KEGG ID":"C11546","MS1 Composite Spectrum":"(253.0926, 2750.35)(299.0975, 720.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine","Annotations":"2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine [ C8 H16 N3 O8 P, overall=51.95, db=51.95, CAS ID=6157-85-3, KEGG ID=C04640, METLIN ID=3442, HMP ID=HMDB06211 ]","CAS Number":"6157-85-3","ChEBI ID":"","Compound Name":"2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine","Ionization mode":"+","Mass":"330.0945","Retention Time":"1.623","Score":"51.95","KEGG ID":"C04640","MS1 Composite Spectrum":"(331.1017, 7853.2)(332.1117, 1589.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N3 O8 P","Frequency":"1","HMP ID":"HMDB06211","LMP ID":""},{"Metabolite":"2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile","Annotations":"2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile [ C16 H12 Cl N O, overall=55.21, db=55.21, KEGG ID=C14936, METLIN ID=70438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile","Ionization mode":"-","Mass":"329.0823","Retention Time":"5.716","Score":"55.21","KEGG ID":"C14936","MS1 Composite Spectrum":"(328.075, 6638.33)(329.0798, 1350.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 Cl N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,2',3',4,4',5,5'-Heptachloro-3-biphenylol","Annotations":"2,2',3',4,4',5,5'-Heptachloro-3-biphenylol [ C12 H3 Cl7 O, overall=43.82, db=43.82, KEGG ID=C15213, METLIN ID=70700 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2',3',4,4',5,5'-Heptachloro-3-biphenylol","Ionization mode":"+","Mass":"407.8003","Retention Time":"0.894","Score":"43.82","KEGG ID":"C15213","MS1 Composite Spectrum":"(838.5956, 4793.08)(408.8064, 7461.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H3 Cl7 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.229","Annotations":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=73.65, db=73.65, KEGG ID=C15061, METLIN ID=70555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.229","Ionization mode":"+","Mass":"422.245","Retention Time":"6.229","Score":"73.65","KEGG ID":"C15061","MS1 Composite Spectrum":"(445.235, 4768.4)(446.2396, 1702.52)(440.278, 3590.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.479","Annotations":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=60.75, db=60.75, KEGG ID=C15061, METLIN ID=70555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.479","Ionization mode":"+","Mass":"444.2274","Retention Time":"7.479","Score":"60.75","KEGG ID":"C15061","MS1 Composite Spectrum":"(445.2347, 4608.05)(446.2431, 1736.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.803","Annotations":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=69.05, db=69.05, KEGG ID=C15061, METLIN ID=70555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.803","Ionization mode":"+","Mass":"444.2284","Retention Time":"7.803","Score":"69.05","KEGG ID":"C15061","MS1 Composite Spectrum":"(445.2356, 6386.85)(446.2398, 2457.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +8.414","Annotations":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=74.32, db=74.32, KEGG ID=C15061, METLIN ID=70555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +8.414","Ionization mode":"+","Mass":"422.2457","Retention Time":"8.414","Score":"74.32","KEGG ID":"C15061","MS1 Composite Spectrum":"(445.2361, 5488.88)(446.2395, 1860.93)(867.4721, 2350.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl Succinic acid +3.216","Annotations":"2,2-Dimethyl Succinic acid [ C6 H10 O4, overall=38.87, db=38.87, Lipid ID=LMFA01170080, CAS ID=597-43-3, METLIN ID=6473, HMP ID=HMDB02074 ]","CAS Number":"597-43-3","ChEBI ID":"","Compound Name":"2,2-Dimethyl Succinic acid +3.216","Ionization mode":"+","Mass":"146.0593","Retention Time":"3.216","Score":"38.87","KEGG ID":"","MS1 Composite Spectrum":"(169.0484, 3434.56)(147.0653, 2507.55)(164.0948, 2233.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O4","Frequency":"1","HMP ID":"HMDB02074","LMP ID":"LMFA01170080"},{"Metabolite":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.515","Annotations":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate [ C27 H26 O5, overall=79.63, db=79.63, KEGG ID=C15027, METLIN ID=70521 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.515","Ionization mode":"+","Mass":"452.1605","Retention Time":"10.515","Score":"79.63","KEGG ID":"C15027","MS1 Composite Spectrum":"(453.1678, 3969.05)(454.1715, 1193.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H26 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate +4.498","Annotations":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate [ C23 H24 O5, overall=39.42, db=39.42, KEGG ID=C15050, METLIN ID=70544 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate +4.498","Ionization mode":"+","Mass":"380.1609","Retention Time":"4.498","Score":"39.42","KEGG ID":"C15050","MS1 Composite Spectrum":"(403.1498, 2169.04)(381.1691, 1568.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,3-Triphenylacrylonitrile","Annotations":"2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=70.80, db=70.80, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ]","CAS Number":"6304-33-2","ChEBI ID":"","Compound Name":"2,3,3-Triphenylacrylonitrile","Ionization mode":"+","Mass":"298.1469","Retention Time":"3.057","Score":"70.8","KEGG ID":"C14599","MS1 Composite Spectrum":"(299.1542, 99275.59)(300.1569, 15345.55)(301.1517, 7739.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,3-Triphenylacrylonitrile +3.239","Annotations":"2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=79.13, db=79.13, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ]","CAS Number":"6304-33-2","ChEBI ID":"","Compound Name":"2,3,3-Triphenylacrylonitrile +3.239","Ionization mode":"+","Mass":"298.1471","Retention Time":"3.239","Score":"79.13","KEGG ID":"C14599","MS1 Composite Spectrum":"(299.1544, 5123424.5)(300.1574, 785305.0)(301.1536, 262684.9)(302.1545, 36153.05)(303.1568, 6313.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,3-Triphenylacrylonitrile +3.664","Annotations":"2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=44.29, db=44.29, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ]","CAS Number":"6304-33-2","ChEBI ID":"","Compound Name":"2,3,3-Triphenylacrylonitrile +3.664","Ionization mode":"+","Mass":"281.1178","Retention Time":"3.664","Score":"44.29","KEGG ID":"C14599","MS1 Composite Spectrum":"(282.1251, 5861.5)(283.1317, 2876.97)(299.1513, 2073.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,3-Triphenylacrylonitrile +5.05","Annotations":"2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=76.81, db=76.81, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ]","CAS Number":"6304-33-2","ChEBI ID":"","Compound Name":"2,3,3-Triphenylacrylonitrile +5.05","Ionization mode":"+","Mass":"298.147","Retention Time":"5.05","Score":"76.81","KEGG ID":"C14599","MS1 Composite Spectrum":"(299.1542, 46923.6)(300.157, 8390.53)(301.154, 3713.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,5-Trimethacarb +0.756","Annotations":"2,3,5-Trimethacarb [ C11 H15 N O2, overall=85.10, db=85.10, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ]","CAS Number":"2655-15-4","ChEBI ID":"","Compound Name":"2,3,5-Trimethacarb +0.756","Ionization mode":"+","Mass":"193.1108","Retention Time":"0.756","Score":"85.1","KEGG ID":"C18957","MS1 Composite Spectrum":"(194.1181, 11625.95)(195.1219, 1456.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-di-0-hexanoyl-alpha-glucopyranose","Annotations":"2,3-di-0-hexanoyl-alpha-glucopyranose [ C18 H32 O8, overall=70.94, db=70.94, Lipid ID=LMSL05000001, METLIN ID=53893 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-di-0-hexanoyl-alpha-glucopyranose","Ionization mode":"+","Mass":"393.2384","Retention Time":"5.559","Score":"70.94","KEGG ID":"","MS1 Composite Spectrum":"(394.2456, 7534.4)(395.2459, 1398.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O8","Frequency":"1","HMP ID":"","LMP ID":"LMSL05000001"},{"Metabolite":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid","Annotations":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=66.53, db=66.53, CAS ID=, METLIN ID=44018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid","Ionization mode":"-","Mass":"552.3101","Retention Time":"8.05","Score":"66.53","KEGG ID":"","MS1 Composite Spectrum":"(551.3028, 3691.53)(552.3082, 1351.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -9.05","Annotations":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=70.73, db=70.73, CAS ID=, METLIN ID=44018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -9.05","Ionization mode":"-","Mass":"552.3105","Retention Time":"9.05","Score":"70.73","KEGG ID":"","MS1 Composite Spectrum":"(551.3032, 3628.57)(552.3063, 1294.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-diamino-propionic acid","Annotations":"2,3-diamino-propionic acid [ C3 H8 N2 O2, overall=19.81, db=19.81, Lipid ID=LMFA01100051, METLIN ID=74880, HMP ID=HMDB02006 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-diamino-propionic acid","Ionization mode":"+","Mass":"104.0595","Retention Time":"1.392","Score":"19.81","KEGG ID":"","MS1 Composite Spectrum":"(127.0479, 1850.89)(226.1534, 4531.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 N2 O2","Frequency":"1","HMP ID":"HMDB02006","LMP ID":"LMFA01100051"},{"Metabolite":"2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid","Annotations":"2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid [ C10 H10 N2 O3, overall=42.34, db=42.34, CAS ID=75655-44-6, METLIN ID=2386 ]","CAS Number":"75655-44-6","ChEBI ID":"","Compound Name":"2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid","Ionization mode":"+","Mass":"206.0701","Retention Time":"4.037","Score":"42.34","KEGG ID":"","MS1 Composite Spectrum":"(229.0592, 2175.79)(207.0775, 2310.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dihydroisogedunin","Annotations":"2,3-Dihydroisogedunin [ C28 H36 O7, overall=77.19, db=77.19, CAS ID=, METLIN ID=44041 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Dihydroisogedunin","Ionization mode":"+","Mass":"506.2282","Retention Time":"6.632","Score":"77.19","KEGG ID":"","MS1 Composite Spectrum":"(507.2355, 5925.24)(508.2392, 1976.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dihydroxy-3-methylbutyric acid","Annotations":"2,3-dihydroxy-3-methylbutyric acid [ C5 H10 O4, overall=46.77, db=46.77, CAS ID=19451-56-0, KEGG ID=C04272, METLIN ID=3257 ]","CAS Number":"19451-56-0","ChEBI ID":"","Compound Name":"2,3-dihydroxy-3-methylbutyric acid","Ionization mode":"+","Mass":"134.058","Retention Time":"1.101","Score":"46.77","KEGG ID":"C04272","MS1 Composite Spectrum":"(157.0475, 5975.29)(269.1217, 1723.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Fluprostenol","Annotations":"2,3-dinor Fluprostenol [ C21 H25 F3 O6, overall=70.54, db=70.54, METLIN ID=45699 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Fluprostenol","Ionization mode":"+","Mass":"447.1873","Retention Time":"4.012","Score":"70.54","KEGG ID":"","MS1 Composite Spectrum":"(448.1946, 7708.5)(449.1994, 2410.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 F3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=45.11, db=45.11, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1","Ionization mode":"+","Mass":"344.2172","Retention Time":"9.351","Score":"45.11","KEGG ID":"","MS1 Composite Spectrum":"(362.2528, 1798.39)(706.4641, 1508.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 +6.425","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=46.90, db=46.90, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 +6.425","Ionization mode":"+","Mass":"344.2202","Retention Time":"6.425","Score":"46.9","KEGG ID":"","MS1 Composite Spectrum":"(367.209, 1421.76)(362.2542, 2508.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 +7.377","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=98.89, db=98.89, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 +7.377","Ionization mode":"+","Mass":"344.2202","Retention Time":"7.377","Score":"98.89","KEGG ID":"","MS1 Composite Spectrum":"(327.2168, 14962.17)(328.2194, 3499.76)(367.2095, 197169.47)(368.2129, 40394.06)(369.2176, 7019.52)(345.2275, 84571.32)(346.2309, 17179.3)(347.2321, 3391.79)(362.2537, 23192.11)(363.2559, 5408.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 +8.079","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=76.28, db=76.28, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 +8.079","Ionization mode":"+","Mass":"344.22","Retention Time":"8.079","Score":"76.28","KEGG ID":"","MS1 Composite Spectrum":"(327.2165, 1667.14)(367.2089, 8750.94)(368.2139, 3100.9)(345.2292, 3095.97)(362.2537, 11697.93)(363.256, 3082.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 -7.365","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=95.79, db=95.79, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 -7.365","Ionization mode":"-","Mass":"344.219","Retention Time":"7.365","Score":"95.79","KEGG ID":"","MS1 Composite Spectrum":"(343.2117, 117634.98)(344.2146, 21256.22)(345.2171, 3410.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dinor-6-keto-prostaglandin F1 a +7.197","Annotations":"2,3-Dinor-6-keto-prostaglandin F1 a [ C18 H30 O6, overall=47.61, db=47.61, METLIN ID=58112, HMP ID=HMDB02277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Dinor-6-keto-prostaglandin F1 a +7.197","Ionization mode":"+","Mass":"342.204","Retention Time":"7.197","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(365.1935, 1716.12)(343.2111, 1614.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"1","HMP ID":"HMDB02277","LMP ID":""},{"Metabolite":"2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile","Annotations":"2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile [ C20 H14 N2, overall=62.53, db=62.53, CAS ID=39077-64-0, KEGG ID=C15084, METLIN ID=70577 ]","CAS Number":"39077-64-0","ChEBI ID":"","Compound Name":"2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile","Ionization mode":"+","Mass":"299.1438","Retention Time":"1.387","Score":"62.53","KEGG ID":"C15084","MS1 Composite Spectrum":"(300.1511, 8588.69)(301.1539, 2274.23)(302.1513, 1956.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile +4.411","Annotations":"2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile [ C20 H14 N2, overall=57.90, db=57.90, CAS ID=39077-64-0, KEGG ID=C15084, METLIN ID=70577 ]","CAS Number":"39077-64-0","ChEBI ID":"","Compound Name":"2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile +4.411","Ionization mode":"+","Mass":"299.1439","Retention Time":"4.411","Score":"57.9","KEGG ID":"C15084","MS1 Composite Spectrum":"(300.1511, 3025.98)(301.1486, 1093.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,5-Trihydroxytoluene +3.289","Annotations":"2,4,5-Trihydroxytoluene [ C7 H8 O3, overall=43.10, db=43.10, CAS ID=1124-09-0, KEGG ID=C18317, METLIN ID=72152 ]","CAS Number":"1124-09-0","ChEBI ID":"","Compound Name":"2,4,5-Trihydroxytoluene +3.289","Ionization mode":"+","Mass":"140.0485","Retention Time":"3.289","Score":"43.1","KEGG ID":"C18317","MS1 Composite Spectrum":"(141.0555, 2636.6)(158.0837, 1499.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl-","Annotations":"2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl- [ C12 H12 N2 O4, overall=33.73, db=33.73, CAS ID=98793-61-4, METLIN ID=1820 ]","CAS Number":"98793-61-4","ChEBI ID":"","Compound Name":"2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl-","Ionization mode":"+","Mass":"248.0788","Retention Time":"3.457","Score":"33.73","KEGG ID":"","MS1 Composite Spectrum":"(249.0862, 1878.78)(497.1647, 5135.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone","Annotations":"2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone [ C30 H38 O6, overall=46.72, db=46.72, Lipid ID=LMPK12120532, METLIN ID=52334 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone","Ionization mode":"+","Mass":"258.125","Retention Time":"3.433","Score":"46.72","KEGG ID":"","MS1 Composite Spectrum":"(259.1336, 2686.74)(517.2554, 3588.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H38 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120532"},{"Metabolite":"2,4,6,8-decatetraenal","Annotations":"2,4,6,8-decatetraenal [ C10 H12 O, overall=0.20, db=0.20, Lipid ID=LMFA06000061, METLIN ID=75339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,6,8-decatetraenal","Ionization mode":"+","Mass":"148.0862","Retention Time":"3.446","Score":"0.2","KEGG ID":"","MS1 Composite Spectrum":"(171.0759, 1581.65)(297.1783, 1637.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000061"},{"Metabolite":"2,4,6,8-decatetraenal +3.399","Annotations":"2,4,6,8-decatetraenal [ C10 H12 O, overall=45.94, db=45.94, Lipid ID=LMFA06000061, METLIN ID=75339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,6,8-decatetraenal +3.399","Ionization mode":"+","Mass":"170.0706","Retention Time":"3.399","Score":"45.94","KEGG ID":"","MS1 Composite Spectrum":"(171.0775, 3632.3)(341.1503, 1192.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000061"},{"Metabolite":"2,4,6-trimethyl-3,5-dinitrobenzonitrile","Annotations":"2,4,6-trimethyl-3,5-dinitrobenzonitrile [ C10 H9 N3 O4, overall=37.54, db=37.54, CAS ID=, METLIN ID=34473 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,6-trimethyl-3,5-dinitrobenzonitrile","Ionization mode":"+","Mass":"235.0607","Retention Time":"3.408","Score":"37.54","KEGG ID":"","MS1 Composite Spectrum":"(258.0495, 1963.01)(236.0682, 3523.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose +1.229","Annotations":"2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose [ C10 H18 N2 O5, overall=47.11, db=47.11, KEGG ID=C19972, METLIN ID=73461 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose +1.229","Ionization mode":"+","Mass":"246.1208","Retention Time":"1.229","Score":"47.11","KEGG ID":"C19972","MS1 Composite Spectrum":"(247.1292, 2177.75)(264.1533, 1503.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +1.403","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=33.06, db=33.06, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +1.403","Ionization mode":"+","Mass":"220.097","Retention Time":"1.403","Score":"33.06","KEGG ID":"","MS1 Composite Spectrum":"(243.0872, 2307.96)(221.1027, 2013.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +1.565","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=55.44, db=55.44, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +1.565","Ionization mode":"+","Mass":"220.0952","Retention Time":"1.565","Score":"55.44","KEGG ID":"","MS1 Composite Spectrum":"(203.092, 3247.6)(221.1023, 3833.09)(222.1121, 967.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +3.183","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=77.80, db=77.80, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +3.183","Ionization mode":"+","Mass":"237.1223","Retention Time":"3.183","Score":"77.8","KEGG ID":"","MS1 Composite Spectrum":"(238.1296, 9912.33)(239.1363, 1363.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6-hydroxylaminotoluene","Annotations":"2,4-Diamino-6-hydroxylaminotoluene [ C7 H11 N3 O, overall=44.76, db=44.76, KEGG ID=C16399, METLIN ID=71187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Diamino-6-hydroxylaminotoluene","Ionization mode":"+","Mass":"136.0644","Retention Time":"1.38","Score":"44.76","KEGG ID":"C16399","MS1 Composite Spectrum":"(154.0982, 307056.75)(290.1642, 3868.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diaminoanisole +3.832","Annotations":"2,4-Diaminoanisole [ C7 H10 N2 O, overall=84.21, db=84.21, CAS ID=615-05-4, KEGG ID=C19218, METLIN ID=72941 ]","CAS Number":"615-05-4","ChEBI ID":"","Compound Name":"2,4-Diaminoanisole +3.832","Ionization mode":"+","Mass":"155.1062","Retention Time":"3.832","Score":"84.21","KEGG ID":"C19218","MS1 Composite Spectrum":"(156.1135, 31482.19)(157.116, 3729.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4'-Diphenyldiamine","Annotations":"2,4'-Diphenyldiamine [ C12 H12 N2, overall=33.81, db=33.81, CAS ID=492-17-1, KEGG ID=C19411, METLIN ID=73114 ]","CAS Number":"492-17-1","ChEBI ID":"","Compound Name":"2,4'-Diphenyldiamine","Ionization mode":"+","Mass":"201.1244","Retention Time":"1.18","Score":"33.81","KEGG ID":"C19411","MS1 Composite Spectrum":"(202.1321, 12931.12)(403.2546, 6877.1)(404.2585, 1772.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-heptadienal","Annotations":"2,4-heptadienal [ C7 H10 O, overall=43.78, db=43.78, Lipid ID=LMFA06000024, METLIN ID=75306 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-heptadienal","Ionization mode":"+","Mass":"110.0736","Retention Time":"4.492","Score":"43.78","KEGG ID":"","MS1 Composite Spectrum":"(111.0812, 1995.46)(128.107, 1830.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000024"},{"Metabolite":"2,5-Diaminotoluene","Annotations":"2,5-Diaminotoluene [ C7 H10 N2, overall=47.51, db=47.51, CAS ID=95-70-5, KEGG ID=C19386, METLIN ID=73089 ]","CAS Number":"95-70-5","ChEBI ID":"","Compound Name":"2,5-Diaminotoluene","Ionization mode":"+","Mass":"100.102","Retention Time":"1.229","Score":"47.51","KEGG ID":"C19386","MS1 Composite Spectrum":"(123.0918, 3510.32)(101.1071, 2101.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,5-Diaminotoluene +1.229","Annotations":"2,5-Diaminotoluene [ C7 H10 N2, overall=55.29, db=55.29, CAS ID=95-70-5, KEGG ID=C19386, METLIN ID=73089 ]","CAS Number":"95-70-5","ChEBI ID":"","Compound Name":"2,5-Diaminotoluene +1.229","Ionization mode":"+","Mass":"122.0843","Retention Time":"1.229","Score":"55.29","KEGG ID":"C19386","MS1 Composite Spectrum":"(123.0916, 4561.28)(124.0963, 1122.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,5-Xylidine +4.17","Annotations":"2,5-Xylidine [ C8 H11 N, overall=47.12, db=47.12, CAS ID=95-78-3, KEGG ID=C18993, METLIN ID=72749 ]","CAS Number":"95-78-3","ChEBI ID":"","Compound Name":"2,5-Xylidine +4.17","Ionization mode":"+","Mass":"121.089","Retention Time":"4.17","Score":"47.12","KEGG ID":"C18993","MS1 Composite Spectrum":"(122.0966, 2395.91)(139.1227, 2416.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Diamino-4-nitrotoluene","Annotations":"2,6-Diamino-4-nitrotoluene [ C7 H9 N3 O2, overall=45.49, db=45.49, CAS ID=59229-75-3, KEGG ID=C16397, METLIN ID=71185 ]","CAS Number":"59229-75-3","ChEBI ID":"","Compound Name":"2,6-Diamino-4-nitrotoluene","Ionization mode":"+","Mass":"167.0702","Retention Time":"1.396","Score":"45.49","KEGG ID":"C16397","MS1 Composite Spectrum":"(185.104, 95990.83)(186.1097, 22915.5)(335.1471, 1392.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Dimethoxyphenol","Annotations":"2,6-Dimethoxyphenol [ C8 H10 O3, overall=48.03, db=48.03, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ]","CAS Number":"91-10-1","ChEBI ID":"","Compound Name":"2,6-Dimethoxyphenol","Ionization mode":"+","Mass":"154.0638","Retention Time":"3.373","Score":"48.03","KEGG ID":"C10787","MS1 Composite Spectrum":"(155.0711, 5856.23)(156.0695, 2325.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Dimethoxyphenol +4.351","Annotations":"2,6-Dimethoxyphenol [ C8 H10 O3, overall=84.21, db=84.21, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ]","CAS Number":"91-10-1","ChEBI ID":"","Compound Name":"2,6-Dimethoxyphenol +4.351","Ionization mode":"+","Mass":"154.0634","Retention Time":"4.351","Score":"84.21","KEGG ID":"C10787","MS1 Composite Spectrum":"(137.0626, 1508.63)(155.0705, 13331.39)(156.0727, 1337.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Dimethoxyphenol +4.426","Annotations":"2,6-Dimethoxyphenol [ C8 H10 O3, overall=83.58, db=83.58, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ]","CAS Number":"91-10-1","ChEBI ID":"","Compound Name":"2,6-Dimethoxyphenol +4.426","Ionization mode":"+","Mass":"154.063","Retention Time":"4.426","Score":"83.58","KEGG ID":"C10787","MS1 Composite Spectrum":"(137.0604, 1874.23)(155.0703, 22514.87)(156.0732, 2736.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +7.587","Annotations":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=76.88, db=76.88, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +7.587","Ionization mode":"+","Mass":"404.2567","Retention Time":"7.587","Score":"76.88","KEGG ID":"","MS1 Composite Spectrum":"(427.2467, 4291.92)(428.2531, 1918.71)(405.2645, 2828.46)(422.2901, 8457.12)(423.2924, 2662.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +8.473","Annotations":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=74.37, db=74.37, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +8.473","Ionization mode":"+","Mass":"404.2565","Retention Time":"8.473","Score":"74.37","KEGG ID":"","MS1 Composite Spectrum":"(427.2475, 3140.96)(428.254, 1195.99)(422.2898, 10378.57)(423.2918, 3345.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -7.601","Annotations":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=70.70, db=70.70, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -7.601","Ionization mode":"-","Mass":"404.2547","Retention Time":"7.601","Score":"70.7","KEGG ID":"","MS1 Composite Spectrum":"(403.2481, 2682.33)(404.2511, 921.59)(449.252, 2024.9)(450.2561, 706.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -8.471","Annotations":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=68.41, db=68.41, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -8.471","Ionization mode":"-","Mass":"404.2541","Retention Time":"8.471","Score":"68.41","KEGG ID":"","MS1 Composite Spectrum":"(403.2472, 2371.9)(404.2507, 978.1)(449.252, 2523.37)(450.2568, 701.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2?-methyl-1?,25-dihydroxyvitamin D3 / 2?-methyl-1?,25-dihydroxycholecalciferol","Annotations":"2?-methyl-1?,25-dihydroxyvitamin D3 / 2?-methyl-1?,25-dihydroxycholecalciferol [ C28 H46 O3, overall=58.45, db=58.45, Lipid ID=LMST03020352, METLIN ID=42285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?-methyl-1?,25-dihydroxyvitamin D3 / 2?-methyl-1?,25-dihydroxycholecalciferol","Ionization mode":"+","Mass":"452.3247","Retention Time":"9.078","Score":"58.45","KEGG ID":"","MS1 Composite Spectrum":"(453.332, 4205.59)(454.335, 1804.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST03020352"},{"Metabolite":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +13.442","Annotations":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid [ C18 H29 N O6, overall=41.23, db=41.23, CAS ID=109791-17-5, METLIN ID=1357 ]","CAS Number":"109791-17-5","ChEBI ID":"","Compound Name":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +13.442","Ionization mode":"+","Mass":"355.1979","Retention Time":"13.442","Score":"41.23","KEGG ID":"","MS1 Composite Spectrum":"(356.2048, 1252.57)(373.2318, 3973.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H29 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +4.977","Annotations":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid [ C18 H29 N O6, overall=28.96, db=28.96, CAS ID=109791-17-5, METLIN ID=1357 ]","CAS Number":"109791-17-5","ChEBI ID":"","Compound Name":"2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +4.977","Ionization mode":"+","Mass":"355.1966","Retention Time":"4.977","Score":"28.96","KEGG ID":"","MS1 Composite Spectrum":"(373.2305, 3880.31)(728.4266, 1797.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H29 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol","Annotations":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol [ C21 H25 F3 O2, overall=42.93, db=42.93, KEGG ID=C15340, METLIN ID=70813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol","Ionization mode":"+","Mass":"383.2056","Retention Time":"4.38","Score":"42.93","KEGG ID":"C15340","MS1 Composite Spectrum":"(384.2129, 4929.64)(385.2129, 1902.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 F3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"20?-Dihydroprogesterone glucuronide","Annotations":"20?-Dihydroprogesterone glucuronide [ C27 H40 O8, overall=67.24, db=67.24, CAS ID=84713-68-8, METLIN ID=2127 ]","CAS Number":"84713-68-8","ChEBI ID":"","Compound Name":"20?-Dihydroprogesterone glucuronide","Ionization mode":"+","Mass":"492.2698","Retention Time":"7.158","Score":"67.24","KEGG ID":"","MS1 Composite Spectrum":"(493.2771, 8122.96)(494.2807, 2547.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H40 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"201.8772@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"201.8772@0.891","Ionization mode":"+","Mass":"201.8772","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(224.8665, 21650.39)(426.7415, 1593.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"206.8693@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"206.8693@0.891","Ionization mode":"+","Mass":"206.8693","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(224.9026, 4686.67)(414.75, 2240.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"207.8617@1.091","Annotations":"","CAS 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O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.98","Annotations":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid [ C7 H13 N O5, overall=63.83, db=63.83, CAS ID=, KEGG ID=C16850, METLIN ID=63567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.98","Ionization mode":"+","Mass":"191.0801","Retention Time":"0.98","Score":"63.83","KEGG ID":"C16850","MS1 Composite Spectrum":"(192.0874, 12796.39)(193.088, 2144.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3-methyl-1-butanol +1.394","Annotations":"2-Amino-3-methyl-1-butanol [ C5 H13 N O, overall=26.63, db=26.63, CAS ID=473-75-6, METLIN ID=44703 ]","CAS Number":"473-75-6","ChEBI ID":"","Compound Name":"2-Amino-3-methyl-1-butanol +1.394","Ionization mode":"+","Mass":"103.1012","Retention Time":"1.394","Score":"26.63","KEGG ID":"","MS1 Composite Spectrum":"(126.0909, 5806.33)(104.1072, 1934.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3-oxobutanoate","Annotations":"2-Amino-3-oxobutanoate [ C4 H7 N O3, overall=44.15, db=44.15, KEGG ID=C03214, METLIN ID=65931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-3-oxobutanoate","Ionization mode":"+","Mass":"100.0167","Retention Time":"1.349","Score":"44.15","KEGG ID":"C03214","MS1 Composite Spectrum":"(118.0506, 6178.98)(218.0673, 2857.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone +1.261","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=50.08, db=50.08, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone +1.261","Ionization mode":"+","Mass":"182.1061","Retention Time":"1.261","Score":"50.08","KEGG ID":"","MS1 Composite Spectrum":"(183.1133, 6403.68)(184.1128, 2204.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone +3.274","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=43.44, db=43.44, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone +3.274","Ionization mode":"+","Mass":"182.1062","Retention Time":"3.274","Score":"43.44","KEGG ID":"","MS1 Composite Spectrum":"(183.1135, 5449.19)(184.1066, 1443.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone +4.582","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=84.21, db=84.21, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone +4.582","Ionization mode":"+","Mass":"182.1059","Retention Time":"4.582","Score":"84.21","KEGG ID":"","MS1 Composite Spectrum":"(183.1132, 16340.79)(184.1161, 2221.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-5-nitrobenzophenone","Annotations":"2-Amino-5-nitrobenzophenone [ C13 H10 N2 O3, overall=59.85, db=59.85, CAS ID=1775-95-7, METLIN ID=1570 ]","CAS Number":"1775-95-7","ChEBI ID":"","Compound Name":"2-Amino-5-nitrobenzophenone","Ionization mode":"+","Mass":"259.0967","Retention Time":"4.18","Score":"59.85","KEGG ID":"","MS1 Composite Spectrum":"(260.104, 10232.27)(261.1152, 1720.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate +3.136","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=46.52, db=46.52, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate +3.136","Ionization mode":"+","Mass":"145.0747","Retention Time":"3.136","Score":"46.52","KEGG ID":"C05825","MS1 Composite Spectrum":"(168.0651, 2394.71)(146.0816, 6969.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate +3.466","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=47.30, db=47.30, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate +3.466","Ionization mode":"+","Mass":"145.0746","Retention Time":"3.466","Score":"47.3","KEGG ID":"C05825","MS1 Composite Spectrum":"(168.0652, 1889.59)(146.0814, 4292.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate -0.968","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=47.62, db=47.62, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate -0.968","Ionization mode":"-","Mass":"145.0739","Retention Time":"0.968","Score":"47.62","KEGG ID":"C05825","MS1 Composite Spectrum":"(144.0666, 2966.93)(190.0721, 876.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-6-(benzylthio)purine","Annotations":"2-Amino-6-(benzylthio)purine [ C12 H11 N5 S, overall=47.57, db=47.57, CAS ID=1874-58-4, KEGG ID=C15279, METLIN ID=70755 ]","CAS Number":"1874-58-4","ChEBI ID":"","Compound Name":"2-Amino-6-(benzylthio)purine","Ionization mode":"+","Mass":"257.0739","Retention Time":"4.141","Score":"47.57","KEGG ID":"C15279","MS1 Composite Spectrum":"(280.0636, 2503.2)(258.0809, 2935.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-tetradecanoic acid","Annotations":"2-amino-tetradecanoic acid [ C14 H29 N O2, overall=84.36, db=84.36, Lipid ID=LMFA01100007, METLIN ID=74860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-tetradecanoic acid","Ionization mode":"+","Mass":"261.2309","Retention Time":"10.643","Score":"84.36","KEGG ID":"","MS1 Composite Spectrum":"(244.2277, 13747.4)(245.23, 2331.89)(262.2381, 1298.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01100007"},{"Metabolite":"2-Benzimidazolylguanidine","Annotations":"2-Benzimidazolylguanidine [ C8 H9 N5, overall=75.75, db=75.75, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ]","CAS Number":"5418-95-1","ChEBI ID":"","Compound Name":"2-Benzimidazolylguanidine","Ionization mode":"+","Mass":"175.0849","Retention Time":"3.775","Score":"75.75","KEGG ID":"C10898","MS1 Composite Spectrum":"(176.0921, 20690.73)(177.0969, 2784.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Benzimidazolylguanidine +1.316","Annotations":"2-Benzimidazolylguanidine [ C8 H9 N5, overall=21.16, db=21.16, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ]","CAS Number":"5418-95-1","ChEBI ID":"","Compound Name":"2-Benzimidazolylguanidine +1.316","Ionization mode":"+","Mass":"175.0877","Retention Time":"1.316","Score":"21.16","KEGG ID":"C10898","MS1 Composite Spectrum":"(198.0777, 7611.2)(176.0936, 3776.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Butanone, 4-(6-hydroxy-2-naphthalenyl)-","Annotations":"2-Butanone, 4-(6-hydroxy-2-naphthalenyl)- [ C14 H14 O2, overall=70.28, db=70.28, CAS ID=68427-22-5, METLIN ID=1368 ]","CAS Number":"68427-22-5","ChEBI ID":"","Compound Name":"2-Butanone, 4-(6-hydroxy-2-naphthalenyl)-","Ionization mode":"+","Mass":"236.0807","Retention Time":"2.029","Score":"70.28","KEGG ID":"","MS1 Composite Spectrum":"(237.088, 6341.44)(238.0944, 1383.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-D-xylonate","Annotations":"2-Dehydro-3-deoxy-D-xylonate [ C5 H8 O5, overall=46.43, db=46.43, CAS ID=, KEGG ID=C03826, METLIN ID=63141 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-D-xylonate","Ionization mode":"+","Mass":"166.0479","Retention Time":"11.918","Score":"46.43","KEGG ID":"C03826","MS1 Composite Spectrum":"(149.044, 5028.67)(167.0563, 2813.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate -1.129","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=46.51, db=46.51, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate -1.129","Ionization mode":"-","Mass":"162.0524","Retention Time":"1.129","Score":"46.51","KEGG ID":"C03979","MS1 Composite Spectrum":"(323.0974, 1466.94)(161.0451, 2673.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate -1.65","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=47.60, db=47.60, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate -1.65","Ionization mode":"-","Mass":"162.0529","Retention Time":"1.65","Score":"47.6","KEGG ID":"C03979","MS1 Composite Spectrum":"(383.1205, 975.41)(161.0456, 5453.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate -3.361","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=43.75, db=43.75, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate -3.361","Ionization mode":"-","Mass":"162.0522","Retention Time":"3.361","Score":"43.75","KEGG ID":"C03979","MS1 Composite Spectrum":"(323.0979, 952.52)(161.0447, 1576.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid -1.064","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=80.72, db=80.72, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ]","CAS Number":"74235-24-8","ChEBI ID":"","Compound Name":"2'-Deoxymugineic acid -1.064","Ionization mode":"-","Mass":"304.1268","Retention Time":"1.064","Score":"80.72","KEGG ID":"C15485","MS1 Composite Spectrum":"(303.1195, 7370.82)(304.1212, 1233.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid -1.271","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=83.09, db=83.09, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ]","CAS Number":"74235-24-8","ChEBI ID":"","Compound Name":"2'-Deoxymugineic acid -1.271","Ionization mode":"-","Mass":"304.1262","Retention Time":"1.271","Score":"83.09","KEGG ID":"C15485","MS1 Composite Spectrum":"(303.1189, 5427.02)(304.1222, 682.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid -3.044","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=57.44, db=57.44, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ]","CAS Number":"74235-24-8","ChEBI ID":"","Compound Name":"2'-Deoxymugineic acid -3.044","Ionization mode":"-","Mass":"350.1333","Retention Time":"3.044","Score":"57.44","KEGG ID":"C15485","MS1 Composite Spectrum":"(349.126, 3826.26)(350.1297, 763.87)(351.1233, 1579.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Deoxystreptidine","Annotations":"2-Deoxystreptidine [ C8 H18 N6 O3, overall=46.13, db=46.13, KEGG ID=C02628, METLIN ID=65800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Deoxystreptidine","Ionization mode":"+","Mass":"246.1437","Retention Time":"6.873","Score":"46.13","KEGG ID":"C02628","MS1 Composite Spectrum":"(264.1776, 1312.76)(510.3213, 4016.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=85.79, db=85.79, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine","Ionization mode":"+","Mass":"228.0752","Retention Time":"2.483","Score":"85.79","KEGG ID":"C00526","MS1 Composite Spectrum":"(251.0644, 23816.64)(252.0673, 2475.68)(229.0831, 1412.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine +2.52","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=84.07, db=84.07, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine +2.52","Ionization mode":"+","Mass":"250.057","Retention Time":"2.52","Score":"84.07","KEGG ID":"C00526","MS1 Composite Spectrum":"(251.0643, 24485.18)(252.0682, 2874.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine -1.388","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=44.51, db=44.51, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine -1.388","Ionization mode":"-","Mass":"274.0816","Retention Time":"1.388","Score":"44.51","KEGG ID":"C00526","MS1 Composite Spectrum":"(273.0743, 5002.26)(274.0882, 785.77)(275.0751, 1775.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine -2.449","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=47.09, db=47.09, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine -2.449","Ionization mode":"-","Mass":"228.0742","Retention Time":"2.449","Score":"47.09","KEGG ID":"C00526","MS1 Composite Spectrum":"(227.067, 3573.2)(273.0724, 3227.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.067","Annotations":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=86.45, db=86.45, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ]","CAS Number":"40778-16-3","ChEBI ID":"","Compound Name":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.067","Ionization mode":"+","Mass":"167.1064","Retention Time":"1.067","Score":"86.45","KEGG ID":"C10916","MS1 Composite Spectrum":"(168.1153, 2371.51)(185.1402, 46910.23)(186.1427, 4685.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.068","Annotations":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=44.11, db=44.11, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ]","CAS Number":"40778-16-3","ChEBI ID":"","Compound Name":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.068","Ionization mode":"+","Mass":"202.1437","Retention Time":"1.068","Score":"44.11","KEGG ID":"C10916","MS1 Composite Spectrum":"(185.1405, 7493.93)(203.1507, 7034.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2E,4E,8E,10E-Dodecatetraenedioic acid +8.458","Annotations":"2E,4E,8E,10E-Dodecatetraenedioic acid [ C12 H14 O4, overall=32.38, db=32.38, Lipid ID=LMFA01170008, METLIN ID=74901 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,4E,8E,10E-Dodecatetraenedioic acid +8.458","Ionization mode":"+","Mass":"222.0904","Retention Time":"8.458","Score":"32.38","KEGG ID":"","MS1 Composite Spectrum":"(245.0788, 2781.31)(223.0985, 3214.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170008"},{"Metabolite":"2E,8E-Undecadiene-4,6-diynoic acid","Annotations":"2E,8E-Undecadiene-4,6-diynoic acid [ C11 H10 O2, overall=31.65, db=31.65, Lipid ID=LMFA01030751, METLIN ID=74341 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,8E-Undecadiene-4,6-diynoic acid","Ionization mode":"+","Mass":"196.0492","Retention Time":"0.973","Score":"31.65","KEGG ID":"","MS1 Composite Spectrum":"(197.0554, 2788.24)(214.0844, 1918.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030751"},{"Metabolite":"2E-hexenol +1.022","Annotations":"2E-hexenol [ C6 H12 O, overall=59.49, db=59.49, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol +1.022","Ionization mode":"+","Mass":"117.1133","Retention Time":"1.022","Score":"59.49","KEGG ID":"","MS1 Composite Spectrum":"(118.1205, 89915.66)(119.1261, 3511.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"2E-hexenol +1.605","Annotations":"2E-hexenol [ C6 H12 O, overall=87.27, db=87.27, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol +1.605","Ionization mode":"+","Mass":"117.1153","Retention Time":"1.605","Score":"87.27","KEGG ID":"","MS1 Composite Spectrum":"(118.1226, 52028.71)(119.1261, 4250.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"2E-hexenol +2.972","Annotations":"2E-hexenol [ C6 H12 O, overall=87.91, db=87.91, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol +2.972","Ionization mode":"+","Mass":"117.1155","Retention Time":"2.972","Score":"87.91","KEGG ID":"","MS1 Composite Spectrum":"(118.1227, 123223.16)(119.1259, 9198.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"2-Ethylacrylylcarnitine","Annotations":"2-Ethylacrylylcarnitine [ C12 H22 N O4, overall=45.41, db=45.41, CAS ID=, METLIN ID=6417, HMP ID=HMDB01990 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Ethylacrylylcarnitine","Ionization mode":"+","Mass":"243.1459","Retention Time":"3.402","Score":"45.41","KEGG ID":"","MS1 Composite Spectrum":"(266.1315, 1340.72)(244.1536, 6601.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N O4","Frequency":"1","HMP ID":"HMDB01990","LMP ID":""},{"Metabolite":"2-Ethyltoluene +3.762","Annotations":"2-Ethyltoluene [ C9 H12, overall=47.28, db=47.28, CAS ID=611-14-3, KEGG ID=C14572, METLIN ID=70167 ]","CAS Number":"611-14-3","ChEBI ID":"","Compound Name":"2-Ethyltoluene +3.762","Ionization mode":"+","Mass":"120.0931","Retention Time":"3.762","Score":"47.28","KEGG ID":"C14572","MS1 Composite Spectrum":"(138.1275, 2037.67)(258.2183, 1876.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Formyloxymethylclavam +1.393","Annotations":"2-Formyloxymethylclavam [ C7 H9 N O4, overall=47.24, db=47.24, KEGG ID=C17356, METLIN ID=71630 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Formyloxymethylclavam +1.393","Ionization mode":"+","Mass":"171.0536","Retention Time":"1.393","Score":"47.24","KEGG ID":"C17356","MS1 Composite Spectrum":"(172.0607, 1844.27)(189.0876, 1756.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-glyceryl-PGF2?","Annotations":"2-glyceryl-PGF2? [ C23 H40 O7, overall=81.46, db=81.46, Lipid ID=LMFA03010182, METLIN ID=36229 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-glyceryl-PGF2?","Ionization mode":"+","Mass":"445.3043","Retention Time":"6.863","Score":"81.46","KEGG ID":"","MS1 Composite Spectrum":"(446.3116, 27763.1)(447.3148, 7317.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O7","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010182"},{"Metabolite":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy-","Annotations":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- [ C12 H12 O6, overall=46.46, db=46.46, CAS ID=75567-55-4, METLIN ID=1212 ]","CAS Number":"75567-55-4","ChEBI ID":"","Compound Name":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy-","Ionization mode":"+","Mass":"126.0319","Retention Time":"3.666","Score":"46.46","KEGG ID":"","MS1 Composite Spectrum":"(127.0391, 1383.4)(253.0712, 2204.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)-","Annotations":"2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- [ C19 H19 Cl N2 O, overall=88.36, db=88.36, CAS ID=133330-64-0, METLIN ID=1026 ]","CAS Number":"133330-64-0","ChEBI ID":"","Compound Name":"2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)-","Ionization mode":"+","Mass":"326.1191","Retention Time":"5.58","Score":"88.36","KEGG ID":"","MS1 Composite Spectrum":"(327.1264, 7623.58)(328.13, 1853.71)(329.1244, 2586.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- +6.346","Annotations":"2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- [ C19 H19 Cl N2 O, overall=90.37, db=90.37, CAS ID=133330-64-0, METLIN ID=1026 ]","CAS Number":"133330-64-0","ChEBI ID":"","Compound Name":"2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- +6.346","Ionization mode":"+","Mass":"326.1191","Retention Time":"6.346","Score":"90.37","KEGG ID":"","MS1 Composite Spectrum":"(327.1264, 14796.25)(328.1292, 2953.83)(329.1246, 4778.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +3.46","Annotations":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=47.27, db=47.27, Lipid ID=LMFA01050242, METLIN ID=74608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +3.46","Ionization mode":"+","Mass":"174.0531","Retention Time":"3.46","Score":"47.27","KEGG ID":"","MS1 Composite Spectrum":"(157.0501, 7451.21)(197.0423, 11270.63)(175.0606, 3539.9)(192.0866, 4470.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050242"},{"Metabolite":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.085","Annotations":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=46.95, db=46.95, Lipid ID=LMFA01050242, METLIN ID=74608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.085","Ionization mode":"-","Mass":"174.053","Retention Time":"1.085","Score":"46.95","KEGG ID":"","MS1 Composite Spectrum":"(173.0459, 4652.98)(233.066, 1127.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050242"},{"Metabolite":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.216","Annotations":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=47.44, db=47.44, Lipid ID=LMFA01050242, METLIN ID=74608 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.216","Ionization mode":"-","Mass":"174.053","Retention Time":"1.216","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(173.0451, 1088.12)(233.0677, 913.72)(155.0348, 1126.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050242"},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- +1.632","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.12, db=47.12, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- +1.632","Ionization mode":"+","Mass":"128.0483","Retention Time":"1.632","Score":"47.12","KEGG ID":"","MS1 Composite Spectrum":"(129.0549, 3163.05)(146.0832, 1522.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- +2.955","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=41.24, db=41.24, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- +2.955","Ionization mode":"+","Mass":"128.0483","Retention Time":"2.955","Score":"41.24","KEGG ID":"","MS1 Composite Spectrum":"(129.0549, 1468.43)(146.0822, 4467.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- +3.121","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.51, db=47.51, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- +3.121","Ionization mode":"+","Mass":"128.0475","Retention Time":"3.121","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(129.055, 1107.17)(146.0813, 4727.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- -4.215","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.51, db=47.51, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- -4.215","Ionization mode":"-","Mass":"128.0477","Retention Time":"4.215","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(127.0402, 2385.11)(187.0619, 1643.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2'-Hydroxy-2,4',6'-trimethoxychalcone +10.615","Annotations":"2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=47.59, db=47.59, Lipid ID=LMPK12120205, METLIN ID=52009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-2,4',6'-trimethoxychalcone +10.615","Ionization mode":"+","Mass":"314.116","Retention Time":"10.615","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(315.1228, 15000.3)(332.1504, 12248.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120205"},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +3.438","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=67.57, db=67.57, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +3.438","Ionization mode":"+","Mass":"405.1426","Retention Time":"3.438","Score":"67.57","KEGG ID":"","MS1 Composite Spectrum":"(406.1499, 4983.35)(407.1536, 1689.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.086","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=49.85, db=49.85, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.086","Ionization mode":"-","Mass":"288.0841","Retention Time":"3.086","Score":"49.85","KEGG ID":"C06581","MS1 Composite Spectrum":"(287.0766, 1831.6)(288.0782, 798.13)(269.0665, 1341.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.115","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=44.58, db=44.58, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.115","Ionization mode":"-","Mass":"228.0627","Retention Time":"3.115","Score":"44.58","KEGG ID":"C06581","MS1 Composite Spectrum":"(227.0559, 811.14)(287.0764, 2657.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxybenzalpyruvate","Annotations":"2-Hydroxy-3-carboxybenzalpyruvate [ C11 H8 O6, overall=50.19, db=50.19, CAS ID=162794-83-4, KEGG ID=C14095, METLIN ID=69790 ]","CAS Number":"162794-83-4","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxybenzalpyruvate","Ionization mode":"-","Mass":"282.0386","Retention Time":"2.104","Score":"50.19","KEGG ID":"C14095","MS1 Composite Spectrum":"(281.0314, 4282.26)(282.0265, 1264.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxybenzalpyruvate -2.137","Annotations":"2-Hydroxy-3-carboxybenzalpyruvate [ C11 H8 O6, overall=46.19, db=46.19, CAS ID=162794-83-4, KEGG ID=C14095, METLIN ID=69790 ]","CAS Number":"162794-83-4","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxybenzalpyruvate -2.137","Ionization mode":"-","Mass":"282.0387","Retention Time":"2.137","Score":"46.19","KEGG ID":"C14095","MS1 Composite Spectrum":"(281.0314, 5230.01)(282.0257, 1698.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.193","Annotations":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate [ C12 H11 N O4, overall=46.39, db=46.39, KEGG ID=C08062, METLIN ID=66796 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.193","Ionization mode":"+","Mass":"233.0668","Retention Time":"1.193","Score":"46.39","KEGG ID":"C08062","MS1 Composite Spectrum":"(256.0535, 1657.28)(251.1021, 2110.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.254","Annotations":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate [ C12 H11 N O4, overall=71.34, db=71.34, KEGG ID=C08062, METLIN ID=66796 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.254","Ionization mode":"+","Mass":"250.096","Retention Time":"1.254","Score":"71.34","KEGG ID":"C08062","MS1 Composite Spectrum":"(251.1033, 8314.47)(252.1085, 662.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-hydroxy-decanedioic acid +5.992","Annotations":"2-hydroxy-decanedioic acid [ C10 H18 O5, overall=45.72, db=45.72, Lipid ID=LMFA01170076, METLIN ID=74931, HMP ID=HMDB00424 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-hydroxy-decanedioic acid +5.992","Ionization mode":"+","Mass":"218.1168","Retention Time":"5.992","Score":"45.72","KEGG ID":"","MS1 Composite Spectrum":"(219.1253, 1263.04)(236.1499, 1709.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O5","Frequency":"1","HMP ID":"HMDB00424","LMP ID":"LMFA01170076"},{"Metabolite":"2-Hydroxydesmethylimipramine glucuronide","Annotations":"2-Hydroxydesmethylimipramine glucuronide [ C24 H30 N2 O7, overall=76.12, db=76.12, CAS ID=25521-31-7, METLIN ID=804 ]","CAS Number":"25521-31-7","ChEBI ID":"","Compound Name":"2-Hydroxydesmethylimipramine glucuronide","Ionization mode":"+","Mass":"458.2058","Retention Time":"5.046","Score":"76.12","KEGG ID":"","MS1 Composite Spectrum":"(459.213, 6085.04)(460.2157, 1955.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxyethinylestradiol +3.848","Annotations":"2-Hydroxyethinylestradiol [ C20 H24 O3, overall=61.07, db=61.07, CAS ID=50394-89-3, METLIN ID=1160 ]","CAS Number":"50394-89-3","ChEBI ID":"","Compound Name":"2-Hydroxyethinylestradiol +3.848","Ionization mode":"+","Mass":"334.154","Retention Time":"3.848","Score":"61.07","KEGG ID":"","MS1 Composite Spectrum":"(335.1613, 4677.03)(336.163, 1643.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxyimipramine glucuronide","Annotations":"2-Hydroxyimipramine glucuronide [ C25 H32 N2 O7, overall=71.45, db=71.45, CAS ID=54190-76-0, METLIN ID=805 ]","CAS Number":"54190-76-0","ChEBI ID":"","Compound Name":"2-Hydroxyimipramine glucuronide","Ionization mode":"+","Mass":"472.2218","Retention Time":"5.298","Score":"71.45","KEGG ID":"","MS1 Composite Spectrum":"(473.2291, 4807.89)(474.231, 1691.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxypyridine +1.347","Annotations":"2-Hydroxypyridine [ C5 H5 N O, overall=87.95, db=87.95, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ]","CAS Number":"142-08-5","ChEBI ID":"","Compound Name":"2-Hydroxypyridine +1.347","Ionization mode":"+","Mass":"95.0372","Retention Time":"1.347","Score":"87.95","KEGG ID":"C02502","MS1 Composite Spectrum":"(96.0445, 27585.06)(97.0474, 1591.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Indanone oxime -5.172","Annotations":"2-Indanone oxime [ C9 H9 N O, overall=87.47, db=87.47, CAS ID=3349-63-1, KEGG ID=C14639, METLIN ID=70226 ]","CAS Number":"3349-63-1","ChEBI ID":"","Compound Name":"2-Indanone oxime -5.172","Ionization mode":"-","Mass":"147.0685","Retention Time":"5.172","Score":"87.47","KEGG ID":"C14639","MS1 Composite Spectrum":"(146.0612, 9100.58)(147.0647, 869.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Iodophenol methyl ether +0.885","Annotations":"2-Iodophenol methyl ether [ C7 H7 I O, overall=43.20, db=43.20, KEGG ID=C03575, METLIN ID=66002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Iodophenol methyl ether +0.885","Ionization mode":"+","Mass":"255.9344","Retention Time":"0.885","Score":"43.2","KEGG ID":"C03575","MS1 Composite Spectrum":"(256.9417, 26652.52)(257.9515, 1356.97)(258.9403, 3107.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 I O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methoxyestradiol-17? 3-sulfate","Annotations":"2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, overall=61.81, db=61.81, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Methoxyestradiol-17? 3-sulfate","Ionization mode":"-","Mass":"382.1448","Retention Time":"6.295","Score":"61.81","KEGG ID":"C08359","MS1 Composite Spectrum":"(381.1375, 2103.65)(382.1414, 750.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020007"},{"Metabolite":"2-Methoxyestradiol-17? 3-sulfate -5.388","Annotations":"2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, overall=90.43, db=90.43, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Methoxyestradiol-17? 3-sulfate -5.388","Ionization mode":"-","Mass":"428.149","Retention Time":"5.388","Score":"90.43","KEGG ID":"C08359","MS1 Composite Spectrum":"(427.1417, 8252.9)(428.1445, 2048.22)(429.1446, 842.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020007"},{"Metabolite":"2-Methyl-3-Hydroxyethylenepyran-4-One","Annotations":"2-Methyl-3-Hydroxyethylenepyran-4-One [ C8 H8 O3, overall=87.52, db=87.52, CAS ID=, METLIN ID=44405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Methyl-3-Hydroxyethylenepyran-4-One","Ionization mode":"-","Mass":"152.0474","Retention Time":"4.638","Score":"87.52","KEGG ID":"","MS1 Composite Spectrum":"(151.0401, 19034.45)(152.0438, 1663.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2methyl-3-ketovaleric acid +1.302","Annotations":"2methyl-3-ketovaleric acid [ C5 H8 O3, overall=40.52, db=40.52, Lipid ID=LMFA01060192, METLIN ID=45873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2methyl-3-ketovaleric acid +1.302","Ionization mode":"+","Mass":"116.0472","Retention Time":"1.302","Score":"40.52","KEGG ID":"","MS1 Composite Spectrum":"(134.0814, 1940.75)(233.1009, 2876.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060192"},{"Metabolite":"2-methyl-3-oxo-propanoic acid -1.282","Annotations":"2-methyl-3-oxo-propanoic acid [ C4 H6 O3, overall=47.59, db=47.59, Lipid ID=LMFA01060193, METLIN ID=74801, HMP ID=HMDB01172 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-3-oxo-propanoic acid -1.282","Ionization mode":"-","Mass":"102.0319","Retention Time":"1.282","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(263.0773, 2055.85)(101.025, 1260.06)(161.0457, 1379.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O3","Frequency":"1","HMP ID":"HMDB01172","LMP ID":"LMFA01060193"},{"Metabolite":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid","Annotations":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid [ C8 H10 N2 O2, overall=45.44, db=45.44, METLIN ID=45030 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid","Ionization mode":"+","Mass":"166.0746","Retention Time":"4.332","Score":"45.44","KEGG ID":"","MS1 Composite Spectrum":"(167.0818, 6143.57)(168.0937, 1704.41)(169.0864, 1299.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid +1.179","Annotations":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid [ C8 H10 N2 O2, overall=43.81, db=43.81, METLIN ID=45030 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid +1.179","Ionization mode":"+","Mass":"166.0747","Retention Time":"1.179","Score":"43.81","KEGG ID":"","MS1 Composite Spectrum":"(167.0816, 1649.02)(184.1089, 2453.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid +3.463","Annotations":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid [ C8 H10 N2 O2, overall=46.53, db=46.53, METLIN ID=45030 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid +3.463","Ionization mode":"+","Mass":"166.0741","Retention Time":"3.463","Score":"46.53","KEGG ID":"","MS1 Composite Spectrum":"(167.0802, 4210.0)(184.1085, 8958.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylbenzaldehyde","Annotations":"2-Methylbenzaldehyde [ C8 H8 O, overall=92.94, db=92.94, CAS ID=529-20-4, KEGG ID=C07214, METLIN ID=66609 ]","CAS Number":"529-20-4","ChEBI ID":"","Compound Name":"2-Methylbenzaldehyde","Ionization mode":"+","Mass":"120.0572","Retention Time":"2.688","Score":"92.94","KEGG ID":"C07214","MS1 Composite Spectrum":"(121.0642, 142466.39)(122.0677, 18252.89)(123.0707, 1138.39)(138.0913, 97439.55)(139.094, 9929.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylbenzaldehyde +1.222","Annotations":"2-Methylbenzaldehyde [ C8 H8 O, overall=77.84, db=77.84, CAS ID=529-20-4, KEGG ID=C07214, METLIN ID=66609 ]","CAS Number":"529-20-4","ChEBI ID":"","Compound Name":"2-Methylbenzaldehyde +1.222","Ionization mode":"+","Mass":"120.0575","Retention Time":"1.222","Score":"77.84","KEGG ID":"C07214","MS1 Composite Spectrum":"(138.0912, 8821.58)(139.0949, 1331.03)(241.1242, 1743.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methylbutanal oxime","Annotations":"2-methylbutanal oxime [ C5 H11 N O, overall=87.05, db=87.05, KEGG ID=C19491, METLIN ID=73185 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylbutanal oxime","Ionization mode":"+","Mass":"118.1107","Retention Time":"0.84","Score":"87.05","KEGG ID":"C19491","MS1 Composite Spectrum":"(119.118, 132152.23)(120.1214, 9280.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylerythritol","Annotations":"2-Methylerythritol [ C5 H12 O4, overall=45.86, db=45.86, CAS ID=93921-83-6, METLIN ID=62404, HMP ID=HMDB11659 ]","CAS Number":"93921-83-6","ChEBI ID":"","Compound Name":"2-Methylerythritol","Ionization mode":"+","Mass":"136.0731","Retention Time":"1.402","Score":"45.86","KEGG ID":"","MS1 Composite Spectrum":"(159.0629, 6610.82)(137.0803, 18753.2)(273.1511, 2771.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 O4","Frequency":"1","HMP ID":"HMDB11659","LMP ID":""},{"Metabolite":"2-Methylerythritol +1.197","Annotations":"2-Methylerythritol [ C5 H12 O4, overall=50.06, db=50.06, CAS ID=93921-83-6, METLIN ID=62404, HMP ID=HMDB11659 ]","CAS Number":"93921-83-6","ChEBI ID":"","Compound Name":"2-Methylerythritol +1.197","Ionization mode":"+","Mass":"158.0567","Retention Time":"1.197","Score":"50.06","KEGG ID":"","MS1 Composite Spectrum":"(159.064, 5474.39)(160.0622, 1725.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 O4","Frequency":"1","HMP ID":"HMDB11659","LMP ID":""},{"Metabolite":"2-Methylpyridine +3.658","Annotations":"2-Methylpyridine [ C6 H7 N, overall=45.96, db=45.96, CAS ID=109-06-8, KEGG ID=C14447, METLIN ID=70069 ]","CAS Number":"109-06-8","ChEBI ID":"","Compound Name":"2-Methylpyridine +3.658","Ionization mode":"+","Mass":"93.0569","Retention Time":"3.658","Score":"45.96","KEGG ID":"C14447","MS1 Composite Spectrum":"(209.1003, 2011.75)(111.0912, 3500.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-tridecanedioic acid +11.121","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=57.77, db=57.77, Lipid ID=LMFA01170015, METLIN ID=74906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid +11.121","Ionization mode":"+","Mass":"258.1838","Retention Time":"11.121","Score":"57.77","KEGG ID":"","MS1 Composite Spectrum":"(281.1731, 6884.46)(282.176, 3062.71)(259.191, 2123.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170015"},{"Metabolite":"2-methyl-tridecanedioic acid -9.25","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=80.06, db=80.06, METLIN ID=35972 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid -9.25","Ionization mode":"-","Mass":"258.1828","Retention Time":"9.25","Score":"80.06","KEGG ID":"","MS1 Composite Spectrum":"(257.1755, 3337.95)(258.179, 686.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-tridecanedioic acid -9.444","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=46.50, db=46.50, METLIN ID=35972 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid -9.444","Ionization mode":"-","Mass":"258.1824","Retention Time":"9.444","Score":"46.5","KEGG ID":"","MS1 Composite Spectrum":"(257.1753, 2021.3)(239.1635, 560.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine","Annotations":"2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine [ C20 H22 N2 O8, overall=81.82, db=81.82, KEGG ID=C06446, METLIN ID=66403 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine","Ionization mode":"+","Mass":"418.1374","Retention Time":"3.313","Score":"81.82","KEGG ID":"C06446","MS1 Composite Spectrum":"(419.1446, 32412.51)(420.1478, 7891.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-N-Acetylparomamine","Annotations":"2'-N-Acetylparomamine [ C14 H27 N3 O8, overall=49.14, db=49.14, KEGG ID=C17582, METLIN ID=71791 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-N-Acetylparomamine","Ionization mode":"+","Mass":"387.1586","Retention Time":"1.404","Score":"49.14","KEGG ID":"C17582","MS1 Composite Spectrum":"(388.1659, 6494.7)(389.1774, 2573.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-N-Acetylparomamine +1.402","Annotations":"2'-N-Acetylparomamine [ C14 H27 N3 O8, overall=37.87, db=37.87, KEGG ID=C17582, METLIN ID=71791 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-N-Acetylparomamine +1.402","Ionization mode":"+","Mass":"185.0672","Retention Time":"1.402","Score":"37.87","KEGG ID":"C17582","MS1 Composite Spectrum":"(203.1032, 2291.47)(388.1671, 4305.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate -1.069","Annotations":"2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate [ C15 H18 O5 S, overall=59.10, db=59.10, CAS ID=91488-16-3, METLIN ID=1379 ]","CAS Number":"91488-16-3","ChEBI ID":"","Compound Name":"2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate -1.069","Ionization mode":"-","Mass":"310.0878","Retention Time":"1.069","Score":"59.1","KEGG ID":"","MS1 Composite Spectrum":"(309.0818, 872.29)(369.102, 2672.8)(370.1058, 929.84)(291.0676, 1003.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Naphthalenesulfonic acid -5.204","Annotations":"2-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=89.68, db=89.68, CAS ID=120-18-3, KEGG ID=C16202, METLIN ID=71144 ]","CAS Number":"120-18-3","ChEBI ID":"","Compound Name":"2-Naphthalenesulfonic acid -5.204","Ionization mode":"-","Mass":"208.0193","Retention Time":"5.204","Score":"89.68","KEGG ID":"C16202","MS1 Composite Spectrum":"(207.0121, 5907.05)(208.0156, 585.81)(209.0082, 610.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Naphthylalanine +3.369","Annotations":"2-Naphthylalanine [ C13 H13 N O2, overall=22.52, db=22.52, CAS ID=58438-03-2, METLIN ID=1387 ]","CAS Number":"58438-03-2","ChEBI ID":"","Compound Name":"2-Naphthylalanine +3.369","Ionization mode":"+","Mass":"215.0953","Retention Time":"3.369","Score":"22.52","KEGG ID":"","MS1 Composite Spectrum":"(216.1026, 6344.49)(217.1134, 2750.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-O-Acetylpseudolycorine +3.643","Annotations":"2-O-Acetylpseudolycorine [ C18 H21 N O5, overall=79.02, db=79.02, KEGG ID=C12237, METLIN ID=69384 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-O-Acetylpseudolycorine +3.643","Ionization mode":"+","Mass":"331.1424","Retention Time":"3.643","Score":"79.02","KEGG ID":"C12237","MS1 Composite Spectrum":"(332.1497, 16690.14)(333.1522, 4163.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-6-methylthiohexanoic acid","Annotations":"2-Oxo-6-methylthiohexanoic acid [ C7 H12 O3 S, overall=46.08, db=46.08, CAS ID=, KEGG ID=C17216, METLIN ID=64495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxo-6-methylthiohexanoic acid","Ionization mode":"+","Mass":"211.0881","Retention Time":"0.981","Score":"46.08","KEGG ID":"C17216","MS1 Composite Spectrum":"(194.084, 3651.02)(212.0962, 2558.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-6-methylthiohexanoic acid +0.99","Annotations":"2-Oxo-6-methylthiohexanoic acid [ C7 H12 O3 S, overall=47.26, db=47.26, CAS ID=, KEGG ID=C17216, METLIN ID=64495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxo-6-methylthiohexanoic acid +0.99","Ionization mode":"+","Mass":"193.0756","Retention Time":"0.99","Score":"47.26","KEGG ID":"C17216","MS1 Composite Spectrum":"(194.0848, 3629.31)(211.1077, 3045.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-6-methylthiohexanoic acid +1.354","Annotations":"2-Oxo-6-methylthiohexanoic acid [ C7 H12 O3 S, overall=64.47, db=64.47, CAS ID=, KEGG ID=C17216, METLIN ID=64495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxo-6-methylthiohexanoic acid +1.354","Ionization mode":"+","Mass":"176.0502","Retention Time":"1.354","Score":"64.47","KEGG ID":"C17216","MS1 Composite Spectrum":"(177.0575, 13451.64)(178.0594, 2142.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-7-methylthioheptanoic acid","Annotations":"2-Oxo-7-methylthioheptanoic acid [ C8 H14 O3 S, overall=41.95, db=41.95, CAS ID=, KEGG ID=C17220, METLIN ID=64499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxo-7-methylthioheptanoic acid","Ionization mode":"+","Mass":"207.0905","Retention Time":"1.406","Score":"41.95","KEGG ID":"C17220","MS1 Composite Spectrum":"(208.0991, 4000.88)(225.123, 3407.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-8-methylthiooctanoic acid","Annotations":"2-Oxo-8-methylthiooctanoic acid [ C9 H16 O3 S, overall=42.05, db=42.05, CAS ID=, KEGG ID=C17224, METLIN ID=64503 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxo-8-methylthiooctanoic acid","Ionization mode":"+","Mass":"204.083","Retention Time":"1.473","Score":"42.05","KEGG ID":"C17224","MS1 Composite Spectrum":"(227.072, 1932.02)(205.0904, 3226.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-docosanoic acid +7.677","Annotations":"2-oxo-docosanoic acid [ C22 H42 O3, overall=80.09, db=80.09, METLIN ID=35830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-docosanoic acid +7.677","Ionization mode":"+","Mass":"371.3405","Retention Time":"7.677","Score":"80.09","KEGG ID":"","MS1 Composite Spectrum":"(372.3478, 7061.15)(373.3498, 1940.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-dodecanoic acid +5.554","Annotations":"2-oxo-dodecanoic acid [ C12 H22 O3, overall=61.15, db=61.15, METLIN ID=35780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-dodecanoic acid +5.554","Ionization mode":"+","Mass":"231.1843","Retention Time":"5.554","Score":"61.15","KEGG ID":"","MS1 Composite Spectrum":"(232.1916, 5679.53)(233.1951, 1547.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-dodecanoic acid +6.842","Annotations":"2-oxo-dodecanoic acid [ C12 H22 O3, overall=47.62, db=47.62, METLIN ID=35780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-dodecanoic acid +6.842","Ionization mode":"+","Mass":"214.1573","Retention Time":"6.842","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(215.1648, 1743.37)(232.1907, 1793.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-heneicosanoic acid","Annotations":"2-oxo-heneicosanoic acid [ C21 H40 O3, overall=79.24, db=79.24, Lipid ID=LMFA01060135, METLIN ID=74773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-heneicosanoic acid","Ionization mode":"+","Mass":"340.2976","Retention Time":"13.602","Score":"79.24","KEGG ID":"","MS1 Composite Spectrum":"(341.3048, 6019.56)(342.3077, 1687.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060135"},{"Metabolite":"2-Oxosuberate +1.099","Annotations":"2-Oxosuberate [ C8 H12 O5, overall=44.06, db=44.06, KEGG ID=C16589, METLIN ID=71247 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxosuberate +1.099","Ionization mode":"+","Mass":"188.0691","Retention Time":"1.099","Score":"44.06","KEGG ID":"C16589","MS1 Composite Spectrum":"(189.0766, 3249.32)(206.1023, 1612.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxosuberate +1.629","Annotations":"2-Oxosuberate [ C8 H12 O5, overall=47.00, db=47.00, KEGG ID=C16589, METLIN ID=71247 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxosuberate +1.629","Ionization mode":"+","Mass":"188.068","Retention Time":"1.629","Score":"47","KEGG ID":"C16589","MS1 Composite Spectrum":"(189.0754, 2165.12)(394.1693, 1432.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxosuberate +3.993","Annotations":"2-Oxosuberate [ C8 H12 O5, overall=45.51, db=45.51, KEGG ID=C16589, METLIN ID=71247 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxosuberate +3.993","Ionization mode":"+","Mass":"188.0691","Retention Time":"3.993","Score":"45.51","KEGG ID":"C16589","MS1 Composite Spectrum":"(171.0661, 3299.74)(211.058, 3352.76)(189.0764, 3469.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxosuberate -1.385","Annotations":"2-Oxosuberate [ C8 H12 O5, overall=47.62, db=47.62, KEGG ID=C16589, METLIN ID=71247 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxosuberate -1.385","Ionization mode":"-","Mass":"188.0682","Retention Time":"1.385","Score":"47.62","KEGG ID":"C16589","MS1 Composite Spectrum":"(375.1294, 878.58)(187.0601, 3479.35)(247.0826, 2672.78)(248.079, 996.5)(233.0667, 4766.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxosuberate -1.616","Annotations":"2-Oxosuberate [ C8 H12 O5, overall=47.62, db=47.62, KEGG ID=C16589, METLIN ID=71247 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxosuberate -1.616","Ionization mode":"-","Mass":"188.069","Retention Time":"1.616","Score":"47.62","KEGG ID":"C16589","MS1 Composite Spectrum":"(375.129, 598.83)(187.063, 1222.62)(233.0667, 1898.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Phenylbutyrolactone +11.496","Annotations":"2-Phenylbutyrolactone [ C10 H10 O2, overall=76.24, db=76.24, CAS ID=6836-98-2, METLIN ID=1824 ]","CAS Number":"6836-98-2","ChEBI ID":"","Compound Name":"2-Phenylbutyrolactone +11.496","Ionization mode":"+","Mass":"162.0687","Retention Time":"11.496","Score":"76.24","KEGG ID":"","MS1 Composite Spectrum":"(163.076, 7663.19)(164.0796, 1294.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Phenylbutyrolactone +3.335","Annotations":"2-Phenylbutyrolactone [ C10 H10 O2, overall=43.32, db=43.32, CAS ID=6836-98-2, METLIN ID=1824 ]","CAS Number":"6836-98-2","ChEBI ID":"","Compound Name":"2-Phenylbutyrolactone +3.335","Ionization mode":"+","Mass":"162.069","Retention Time":"3.335","Score":"43.32","KEGG ID":"","MS1 Composite Spectrum":"(180.1028, 5707.34)(325.1454, 1134.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Phenylbutyrolactone +5.028","Annotations":"2-Phenylbutyrolactone [ C10 H10 O2, overall=46.52, db=46.52, CAS ID=6836-98-2, METLIN ID=1824 ]","CAS Number":"6836-98-2","ChEBI ID":"","Compound Name":"2-Phenylbutyrolactone +5.028","Ionization mode":"+","Mass":"162.0687","Retention Time":"5.028","Score":"46.52","KEGG ID":"","MS1 Composite Spectrum":"(163.0758, 3589.51)(342.1716, 2934.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)-","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=47.45, db=47.45, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)-","Ionization mode":"+","Mass":"248.1516","Retention Time":"1.63","Score":"47.45","KEGG ID":"","MS1 Composite Spectrum":"(271.1399, 2113.46)(266.1861, 2708.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +1.397","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=24.08, db=24.08, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +1.397","Ionization mode":"+","Mass":"248.1504","Retention Time":"1.397","Score":"24.08","KEGG ID":"","MS1 Composite Spectrum":"(271.1389, 2723.06)(266.1865, 1245.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.004","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=71.28, db=71.28, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.004","Ionization mode":"+","Mass":"265.1795","Retention Time":"3.004","Score":"71.28","KEGG ID":"","MS1 Composite Spectrum":"(266.1868, 6941.59)(267.1883, 1723.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.038","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=81.56, db=81.56, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.038","Ionization mode":"+","Mass":"248.1525","Retention Time":"3.038","Score":"81.56","KEGG ID":"","MS1 Composite Spectrum":"(249.1598, 7621.04)(250.1633, 1580.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.472","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=44.40, db=44.40, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.472","Ionization mode":"+","Mass":"248.1525","Retention Time":"3.472","Score":"44.4","KEGG ID":"","MS1 Composite Spectrum":"(271.14, 1732.08)(266.1872, 3213.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +5.109","Annotations":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=83.79, db=83.79, CAS ID=182878-70-2, METLIN ID=2384 ]","CAS Number":"182878-70-2","ChEBI ID":"","Compound Name":"2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +5.109","Ionization mode":"+","Mass":"248.1532","Retention Time":"5.109","Score":"83.79","KEGG ID":"","MS1 Composite Spectrum":"(249.1605, 20149.64)(250.1638, 3573.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Propylmalate","Annotations":"2-Propylmalate [ C7 H12 O5, overall=47.62, db=47.62, CAS ID=, KEGG ID=C05994, METLIN ID=63240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Propylmalate","Ionization mode":"-","Mass":"176.0687","Retention Time":"1.377","Score":"47.62","KEGG ID":"C05994","MS1 Composite Spectrum":"(397.1325, 616.32)(175.0622, 981.43)(235.0823, 1100.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Propynal","Annotations":"2-Propynal [ C3 H2 O, overall=47.59, db=47.59, CAS ID=624-67-9, KEGG ID=C05985, METLIN ID=66341 ]","CAS Number":"624-67-9","ChEBI ID":"","Compound Name":"2-Propynal","Ionization mode":"+","Mass":"54.0107","Retention Time":"1.397","Score":"47.59","KEGG ID":"C05985","MS1 Composite Spectrum":"(55.0182, 1628.59)(126.0549, 1866.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +1.621","Annotations":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole [ C16 H16 N2 S, overall=44.20, db=44.20, KEGG ID=C11571, METLIN ID=69104 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +1.621","Ionization mode":"+","Mass":"268.1052","Retention Time":"1.621","Score":"44.2","KEGG ID":"C11571","MS1 Composite Spectrum":"(269.1158, 1333.04)(286.1382, 3001.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyridyl hydroxymethane sulfonic acid -1.217","Annotations":"2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=74.92, db=74.92, KEGG ID=C11327, METLIN ID=68992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Pyridyl hydroxymethane sulfonic acid -1.217","Ionization mode":"-","Mass":"189.0095","Retention Time":"1.217","Score":"74.92","KEGG ID":"C11327","MS1 Composite Spectrum":"(188.0022, 8088.88)(189.0045, 892.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyridylethanol","Annotations":"2-Pyridylethanol [ C7 H9 N O, overall=83.19, db=83.19, CAS ID=103-74-2, METLIN ID=1310 ]","CAS Number":"103-74-2","ChEBI ID":"","Compound Name":"2-Pyridylethanol","Ionization mode":"+","Mass":"123.0684","Retention Time":"1.674","Score":"83.19","KEGG ID":"","MS1 Composite Spectrum":"(124.0757, 21325.52)(125.0788, 2547.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyrrolidinone, 4-(2-morpholinoethyl)-3,3-diphenyl-","Annotations":"2-Pyrrolidinone, 4-(2-morpholinoethyl)-3,3-diphenyl- [ C22 H26 N2 O2, overall=57.51, db=57.51, CAS ID=42595-90-4, METLIN ID=2439 ]","CAS Number":"42595-90-4","ChEBI ID":"","Compound Name":"2-Pyrrolidinone, 4-(2-morpholinoethyl)-3,3-diphenyl-","Ionization mode":"+","Mass":"186.0919","Retention Time":"3.17","Score":"57.51","KEGG ID":"","MS1 Composite Spectrum":"(187.1008, 2263.15)(373.1894, 2688.75)(374.1931, 1350.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +0.95","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=54.41, db=54.41, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +0.95","Ionization mode":"+","Mass":"145.1102","Retention Time":"0.95","Score":"54.41","KEGG ID":"","MS1 Composite Spectrum":"(146.1175, 208503.17)(147.1168, 40945.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Succinylbenzoate","Annotations":"2-Succinylbenzoate [ C11 H10 O5, overall=53.52, db=53.52, CAS ID=, KEGG ID=C02730, METLIN ID=63982 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Succinylbenzoate","Ionization mode":"+","Mass":"239.0812","Retention Time":"1.818","Score":"53.52","KEGG ID":"C02730","MS1 Composite Spectrum":"(240.0885, 6878.39)(241.0892, 1636.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-tridecenal","Annotations":"2-tridecenal [ C13 H24 O, overall=11.76, db=11.76, Lipid ID=LMFA06000075, METLIN ID=75352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-tridecenal","Ionization mode":"+","Mass":"196.1856","Retention Time":"10.611","Score":"11.76","KEGG ID":"","MS1 Composite Spectrum":"(219.1756, 2384.38)(197.1906, 1929.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000075"},{"Metabolite":"2-undecenal","Annotations":"2-undecenal [ C11 H20 O, overall=47.62, db=47.62, Lipid ID=LMFA06000065, METLIN ID=75343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-undecenal","Ionization mode":"+","Mass":"186.162","Retention Time":"8.504","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(169.1587, 2988.64)(187.1693, 1561.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000065"},{"Metabolite":"3-(1-Carboxyvinyloxy)anthranilate +4.124","Annotations":"3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=30.49, db=30.49, KEGG ID=C19686, METLIN ID=73296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(1-Carboxyvinyloxy)anthranilate +4.124","Ionization mode":"+","Mass":"223.0506","Retention Time":"4.124","Score":"30.49","KEGG ID":"C19686","MS1 Composite Spectrum":"(224.056, 1662.8)(241.0847, 12947.58)(242.093, 2490.07)(243.0846, 1941.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(2'-Methylthio)ethylmalic acid","Annotations":"3-(2'-Methylthio)ethylmalic acid [ C7 H12 O5 S, overall=74.85, db=74.85, CAS ID=, KEGG ID=C17212, METLIN ID=64492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(2'-Methylthio)ethylmalic acid","Ionization mode":"-","Mass":"254.0459","Retention Time":"3.23","Score":"74.85","KEGG ID":"C17212","MS1 Composite Spectrum":"(253.0386, 8204.21)(254.0417, 978.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(3,4-Dihydroxyphenyl)lactate","Annotations":"3-(3,4-Dihydroxyphenyl)lactate [ C9 H10 O5, overall=51.65, db=51.65, CAS ID=, KEGG ID=C01207, METLIN ID=63515 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(3,4-Dihydroxyphenyl)lactate","Ionization mode":"-","Mass":"198.0537","Retention Time":"3.195","Score":"51.65","KEGG ID":"C01207","MS1 Composite Spectrum":"(197.0465, 2600.67)(198.0465, 762.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(4-Chlorophenyl)-2H-1-benzopyran-2-one","Annotations":"3-(4-Chlorophenyl)-2H-1-benzopyran-2-one [ C15 H9 Cl O2, overall=43.90, db=43.90, KEGG ID=C15189, METLIN ID=70678 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(4-Chlorophenyl)-2H-1-benzopyran-2-one","Ionization mode":"-","Mass":"316.0482","Retention Time":"0.941","Score":"43.9","KEGG ID":"C15189","MS1 Composite Spectrum":"(315.0409, 41371.82)(316.0437, 5374.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H9 Cl O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(N-Nitrosomethylamino)propionaldehyde","Annotations":"3-(N-Nitrosomethylamino)propionaldehyde [ C4 H8 N2 O2, overall=53.18, db=53.18, CAS ID=85502-23-4, KEGG ID=C19484, METLIN ID=73178 ]","CAS Number":"85502-23-4","ChEBI ID":"","Compound Name":"3-(N-Nitrosomethylamino)propionaldehyde","Ionization mode":"+","Mass":"116.0611","Retention Time":"1.395","Score":"53.18","KEGG ID":"C19484","MS1 Composite Spectrum":"(139.0504, 63632.41)(140.054, 5013.95)(250.1541, 1540.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(N-Nitrosomethylamino)propionitrile +1.237","Annotations":"3-(N-Nitrosomethylamino)propionitrile [ C4 H7 N3 O, overall=77.13, db=77.13, CAS ID=60153-49-3, KEGG ID=C19280, METLIN ID=72998 ]","CAS Number":"60153-49-3","ChEBI ID":"","Compound Name":"3-(N-Nitrosomethylamino)propionitrile +1.237","Ionization mode":"+","Mass":"113.059","Retention Time":"1.237","Score":"77.13","KEGG ID":"C19280","MS1 Composite Spectrum":"(114.0663, 17362.16)(115.0722, 1295.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(N-Nitrosomethylamino)propionitrile -1.041","Annotations":"3-(N-Nitrosomethylamino)propionitrile [ C4 H7 N3 O, overall=68.33, db=68.33, CAS ID=60153-49-3, KEGG ID=C19280, METLIN ID=72998 ]","CAS Number":"60153-49-3","ChEBI ID":"","Compound Name":"3-(N-Nitrosomethylamino)propionitrile -1.041","Ionization mode":"-","Mass":"113.0585","Retention Time":"1.041","Score":"68.33","KEGG ID":"C19280","MS1 Composite Spectrum":"(112.0513, 13470.01)(113.0551, 824.99)(114.0561, 3796.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(Pyrazol-1-yl)-L-alanine -0.877","Annotations":"3-(Pyrazol-1-yl)-L-alanine [ C6 H9 N3 O2, overall=87.76, db=87.76, CAS ID=10162-27-3, KEGG ID=C01162, METLIN ID=65565 ]","CAS Number":"10162-27-3","ChEBI ID":"","Compound Name":"3-(Pyrazol-1-yl)-L-alanine -0.877","Ionization mode":"-","Mass":"155.0695","Retention Time":"0.877","Score":"87.76","KEGG ID":"C01162","MS1 Composite Spectrum":"(154.0622, 14575.82)(155.065, 1144.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,3-Bis(4-hydroxyphenyl)pentane","Annotations":"3,3-Bis(4-hydroxyphenyl)pentane [ C17 H20 O2, overall=65.77, db=65.77, KEGG ID=C15206, METLIN ID=70693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,3-Bis(4-hydroxyphenyl)pentane","Ionization mode":"+","Mass":"278.1288","Retention Time":"3.3","Score":"65.77","KEGG ID":"C15206","MS1 Composite Spectrum":"(279.1361, 7574.87)(280.1402, 2305.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,3-Bis(4-hydroxyphenyl)pentane +3.656","Annotations":"3,3-Bis(4-hydroxyphenyl)pentane [ C17 H20 O2, overall=69.40, db=69.40, KEGG ID=C15206, METLIN ID=70693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,3-Bis(4-hydroxyphenyl)pentane +3.656","Ionization mode":"+","Mass":"256.1466","Retention Time":"3.656","Score":"69.4","KEGG ID":"C15206","MS1 Composite Spectrum":"(279.1353, 8271.73)(280.1388, 2458.61)(257.1573, 1562.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,3'-Dimethoxybenzidine","Annotations":"3,3'-Dimethoxybenzidine [ C14 H16 N2 O2, overall=44.90, db=44.90, CAS ID=119-90-4, KEGG ID=C19231, METLIN ID=72954 ]","CAS Number":"119-90-4","ChEBI ID":"","Compound Name":"3,3'-Dimethoxybenzidine","Ionization mode":"+","Mass":"244.1226","Retention Time":"6.7","Score":"44.9","KEGG ID":"C19231","MS1 Composite Spectrum":"(245.1299, 4359.17)(246.1346, 1574.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,3-Dimethyl-butanoic acid","Annotations":"3,3-Dimethyl-butanoic acid [ C6 H12 O2, overall=41.37, db=41.37, Lipid ID=LMFA01020079, CAS ID=1070-83-3, METLIN ID=4480 ]","CAS Number":"1070-83-3","ChEBI ID":"","Compound Name":"3,3-Dimethyl-butanoic acid","Ionization mode":"+","Mass":"116.0851","Retention Time":"5.03","Score":"41.37","KEGG ID":"","MS1 Composite Spectrum":"(255.1609, 1773.18)(117.092, 2640.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01020079"},{"Metabolite":"3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone","Annotations":"3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone [ C16 H16 O6, overall=65.16, db=65.16, Lipid ID=LMPK12120578, METLIN ID=52380 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone","Ionization mode":"+","Mass":"304.0923","Retention Time":"3.742","Score":"65.16","KEGG ID":"","MS1 Composite Spectrum":"(305.0996, 9124.9)(306.1043, 2019.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120578"},{"Metabolite":"3,4-Dihydroxy-3,4-dihydro-9-fluorenone","Annotations":"3,4-Dihydroxy-3,4-dihydro-9-fluorenone [ C13 H10 O3, overall=85.23, db=85.23, KEGG ID=C07722, METLIN ID=66726 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,4-Dihydroxy-3,4-dihydro-9-fluorenone","Ionization mode":"+","Mass":"231.0901","Retention Time":"5.809","Score":"85.23","KEGG ID":"C07722","MS1 Composite Spectrum":"(232.0974, 12835.85)(233.1009, 1801.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,4-Dihydroxyrottlerin","Annotations":"3,4-Dihydroxyrottlerin [ C30 H28 O10, overall=58.51, db=58.51, Lipid ID=LMPK12120269, METLIN ID=52072 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,4-Dihydroxyrottlerin","Ionization mode":"-","Mass":"594.1757","Retention Time":"6.931","Score":"58.51","KEGG ID":"","MS1 Composite Spectrum":"(593.1684, 2940.32)(594.1722, 1315.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H28 O10","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120269"},{"Metabolite":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +11.105","Annotations":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=74.54, db=74.54, CAS ID=141-37-7, KEGG ID=C19417, METLIN ID=73120 ]","CAS Number":"141-37-7","ChEBI ID":"","Compound Name":"3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +11.105","Ionization mode":"+","Mass":"280.1659","Retention Time":"11.105","Score":"74.54","KEGG ID":"C19417","MS1 Composite Spectrum":"(303.1556, 1303.67)(281.1731, 12249.85)(282.1762, 2815.33)(283.1798, 1359.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,5-Dichloro-2-methylmuconolactone","Annotations":"3,5-Dichloro-2-methylmuconolactone [ C7 H6 Cl2 O4, overall=47.72, db=47.72, KEGG ID=C18308, METLIN ID=72144 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,5-Dichloro-2-methylmuconolactone","Ionization mode":"+","Mass":"223.9671","Retention Time":"0.841","Score":"47.72","KEGG ID":"C18308","MS1 Composite Spectrum":"(246.9551, 1264.14)(242.0011, 7510.82)(243.003, 3173.37)(243.9973, 3023.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone","Annotations":"3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone [ C19 H16 O9, overall=70.21, db=70.21, Lipid ID=LMPK12113348, METLIN ID=51760 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone","Ionization mode":"-","Mass":"388.0805","Retention Time":"3.261","Score":"70.21","KEGG ID":"","MS1 Composite Spectrum":"(387.0732, 4453.6)(388.077, 1179.43)(389.0772, 1002.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113348"},{"Metabolite":"3,5-Dinitroguaiacol","Annotations":"3,5-Dinitroguaiacol [ C7 H6 N2 O6, overall=62.94, db=62.94, CAS ID=63975-57-5, KEGG ID=C17101, METLIN ID=71560 ]","CAS Number":"63975-57-5","ChEBI ID":"","Compound Name":"3,5-Dinitroguaiacol","Ionization mode":"-","Mass":"214.0222","Retention Time":"6.876","Score":"62.94","KEGG ID":"C17101","MS1 Composite Spectrum":"(213.0149, 6298.11)(214.018, 1392.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol","Annotations":"3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol [ C22 H26 O6, overall=42.43, db=42.43, Lipid ID=LMPK12020216, METLIN ID=47432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol","Ionization mode":"+","Mass":"403.2032","Retention Time":"1.629","Score":"42.43","KEGG ID":"","MS1 Composite Spectrum":"(404.2105, 3851.27)(405.2141, 1357.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020216"},{"Metabolite":"3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-hydroxy-2-methylpropyl","Annotations":"3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-hydroxy-2-methylpropyl [ C19 H22 N2 O8, overall=34.91, db=34.91, CAS ID=, METLIN ID=1557 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-hydroxy-2-methylpropyl","Ionization mode":"-","Mass":"406.14","Retention Time":"3.416","Score":"34.91","KEGG ID":"","MS1 Composite Spectrum":"(405.1328, 1023.57)(451.1382, 3087.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,6,8-Trimethylallantoin +2.513","Annotations":"3,6,8-Trimethylallantoin [ C7 H12 N4 O3, overall=45.39, db=45.39, CAS ID=42794-72-9, KEGG ID=C16362, METLIN ID=64464 ]","CAS Number":"42794-72-9","ChEBI ID":"","Compound Name":"3,6,8-Trimethylallantoin +2.513","Ionization mode":"+","Mass":"200.0917","Retention Time":"2.513","Score":"45.39","KEGG ID":"C16362","MS1 Composite Spectrum":"(223.0811, 3488.63)(201.0989, 9300.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,6,8-Trimethylallantoin +3.46","Annotations":"3,6,8-Trimethylallantoin [ C7 H12 N4 O3, overall=46.33, db=46.33, CAS ID=42794-72-9, KEGG ID=C16362, METLIN ID=64464 ]","CAS Number":"42794-72-9","ChEBI ID":"","Compound Name":"3,6,8-Trimethylallantoin +3.46","Ionization mode":"+","Mass":"200.0904","Retention Time":"3.46","Score":"46.33","KEGG ID":"C16362","MS1 Composite Spectrum":"(201.0977, 3702.98)(401.188, 2835.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-dioxo-decanoic acid +4.007","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=74.45, db=74.45, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid +4.007","Ionization mode":"+","Mass":"217.1317","Retention Time":"4.007","Score":"74.45","KEGG ID":"","MS1 Composite Spectrum":"(218.139, 12056.82)(219.1413, 2231.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3,6-dioxo-decanoic acid -6.607","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=72.11, db=72.11, METLIN ID=35769 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid -6.607","Ionization mode":"-","Mass":"200.1044","Retention Time":"6.607","Score":"72.11","KEGG ID":"","MS1 Composite Spectrum":"(199.0971, 2801.65)(200.0998, 522.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.724","Annotations":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=69.31, db=69.31, METLIN ID=42939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.724","Ionization mode":"-","Mass":"400.2267","Retention Time":"7.724","Score":"69.31","KEGG ID":"","MS1 Composite Spectrum":"(399.2194, 2466.08)(400.2225, 804.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.979","Annotations":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=74.61, db=74.61, METLIN ID=42939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.979","Ionization mode":"-","Mass":"400.2266","Retention Time":"7.979","Score":"74.61","KEGG ID":"","MS1 Composite Spectrum":"(399.2193, 8221.55)(400.2232, 2264.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid","Annotations":"3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid [ C24 H38 O5, overall=67.06, db=67.06, METLIN ID=42917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"406.2698","Retention Time":"7.101","Score":"67.06","KEGG ID":"","MS1 Composite Spectrum":"(405.2625, 3237.7)(406.2662, 1030.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid","Annotations":"3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid [ C24 H36 O5, overall=65.35, db=65.35, METLIN ID=42915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid","Ionization mode":"+","Mass":"426.2366","Retention Time":"12.921","Score":"65.35","KEGG ID":"","MS1 Composite Spectrum":"(427.2439, 5280.03)(428.2495, 2394.8)(429.2527, 1341.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid +12.755","Annotations":"3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid [ C24 H36 O5, overall=75.06, db=75.06, METLIN ID=42915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid +12.755","Ionization mode":"+","Mass":"426.2383","Retention Time":"12.755","Score":"75.06","KEGG ID":"","MS1 Composite Spectrum":"(427.2456, 6572.44)(428.249, 2185.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.118","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=47.47, db=47.47, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.118","Ionization mode":"+","Mass":"390.2777","Retention Time":"10.118","Score":"47.47","KEGG ID":"C11637","MS1 Composite Spectrum":"(413.2681, 2020.47)(408.3106, 2632.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.735","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=58.63, db=58.63, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.735","Ionization mode":"+","Mass":"390.2777","Retention Time":"13.735","Score":"58.63","KEGG ID":"C11637","MS1 Composite Spectrum":"(391.285, 5008.82)(392.2885, 2649.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.738","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=75.58, db=75.58, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.738","Ionization mode":"+","Mass":"392.292","Retention Time":"9.738","Score":"75.58","KEGG ID":"","MS1 Composite Spectrum":"(807.5739, 3735.06)(808.5793, 1878.26)(410.3257, 6313.88)(411.3292, 2051.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.662","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=95.05, db=95.05, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.662","Ionization mode":"-","Mass":"392.2913","Retention Time":"9.662","Score":"95.05","KEGG ID":"","MS1 Composite Spectrum":"(391.284, 68502.75)(392.2875, 18204.36)(393.2903, 2519.53)(437.2893, 6393.66)(438.2929, 1840.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +10.043","Annotations":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=80.19, db=80.19, METLIN ID=43065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +10.043","Ionization mode":"+","Mass":"448.3184","Retention Time":"10.043","Score":"80.19","KEGG ID":"","MS1 Composite Spectrum":"(471.3063, 1685.46)(466.3523, 10946.67)(467.3558, 3309.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid","Annotations":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=48.89, db=48.89, METLIN ID=42712 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"424.2807","Retention Time":"13.079","Score":"48.89","KEGG ID":"","MS1 Composite Spectrum":"(425.288, 2950.73)(426.2905, 1812.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -7.139","Annotations":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=72.49, db=72.49, METLIN ID=42712 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -7.139","Ionization mode":"-","Mass":"470.2862","Retention Time":"7.139","Score":"72.49","KEGG ID":"","MS1 Composite Spectrum":"(469.279, 8525.38)(470.2822, 2502.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +6.852","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=65.69, db=65.69, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +6.852","Ionization mode":"+","Mass":"428.2543","Retention Time":"6.852","Score":"65.69","KEGG ID":"","MS1 Composite Spectrum":"(411.2477, 1739.04)(429.2632, 4774.01)(430.2665, 1581.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.214","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=45.55, db=45.55, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.214","Ionization mode":"+","Mass":"406.2723","Retention Time":"7.214","Score":"45.55","KEGG ID":"","MS1 Composite Spectrum":"(429.263, 1792.67)(407.2783, 2319.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.381","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=47.59, db=47.59, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.381","Ionization mode":"+","Mass":"406.2719","Retention Time":"7.381","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(429.2613, 2805.4)(407.2791, 5243.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.918","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=47.30, db=47.30, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.918","Ionization mode":"+","Mass":"406.2709","Retention Time":"7.918","Score":"47.3","KEGG ID":"","MS1 Composite Spectrum":"(429.2583, 1584.06)(424.3054, 3273.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.254","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=47.20, db=47.20, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.254","Ionization mode":"+","Mass":"406.2716","Retention Time":"8.254","Score":"47.2","KEGG ID":"","MS1 Composite Spectrum":"(429.2608, 2028.7)(407.2788, 4814.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -6.845","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=90.51, db=90.51, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -6.845","Ionization mode":"-","Mass":"466.2912","Retention Time":"6.845","Score":"90.51","KEGG ID":"","MS1 Composite Spectrum":"(465.2839, 28872.26)(466.2871, 7876.38)(467.2894, 1560.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.36","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=68.94, db=68.94, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.36","Ionization mode":"-","Mass":"466.2911","Retention Time":"7.36","Score":"68.94","KEGG ID":"","MS1 Composite Spectrum":"(465.2839, 5348.32)(466.2877, 1767.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.794","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=43.85, db=43.85, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.794","Ionization mode":"-","Mass":"406.2707","Retention Time":"7.794","Score":"43.85","KEGG ID":"","MS1 Composite Spectrum":"(405.2634, 1458.05)(451.2689, 1528.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.796","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=67.53, db=67.53, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.796","Ionization 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3722.77)(380.1894, 1537.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid","Annotations":"3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid [ C24 H36 O5, overall=75.47, db=75.47, Lipid ID=LMST04010336, METLIN ID=84645 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid","Ionization mode":"-","Mass":"404.2548","Retention Time":"8.423","Score":"75.47","KEGG ID":"","MS1 Composite Spectrum":"(403.2475, 3078.96)(404.2517, 901.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST04010336"},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -7.181","Annotations":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=68.98, db=68.98, KEGG ID=C15272, METLIN ID=70748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -7.181","Ionization mode":"-","Mass":"464.275","Retention Time":"7.181","Score":"68.98","KEGG ID":"C15272","MS1 Composite Spectrum":"(463.2678, 3151.0)(464.2725, 943.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -9.231","Annotations":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=76.38, db=76.38, KEGG ID=C15272, METLIN ID=70748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -9.231","Ionization mode":"-","Mass":"418.2705","Retention Time":"9.231","Score":"76.38","KEGG ID":"C15272","MS1 Composite Spectrum":"(417.2633, 3445.11)(418.2662, 833.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide","Annotations":"3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide [ C27 H44 O8, overall=64.18, db=64.18, KEGG ID=C03033, METLIN ID=61668, HMP ID=HMDB10352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide","Ionization mode":"+","Mass":"496.3049","Retention Time":"5.782","Score":"64.18","KEGG ID":"C03033","MS1 Composite Spectrum":"(497.3122, 17795.36)(498.3139, 3191.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O8","Frequency":"1","HMP ID":"HMDB10352","LMP ID":""},{"Metabolite":"3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid","Annotations":"3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid [ C24 H38 O6, overall=77.35, db=77.35, Lipid ID=LMST04010274, METLIN ID=84587 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid","Ionization mode":"-","Mass":"422.2657","Retention Time":"7.217","Score":"77.35","KEGG ID":"","MS1 Composite Spectrum":"(421.2585, 3335.27)(422.262, 977.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST04010274"},{"Metabolite":"3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid -8.125","Annotations":"3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid [ C24 H38 O6, overall=73.95, db=73.95, Lipid ID=LMST04010274, METLIN ID=84587 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid -8.125","Ionization mode":"-","Mass":"422.265","Retention Time":"8.125","Score":"73.95","KEGG ID":"","MS1 Composite Spectrum":"(421.2578, 11355.44)(422.2614, 3231.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST04010274"},{"Metabolite":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid","Annotations":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid [ C27 H46 O6, overall=71.12, db=71.12, Lipid ID=LMST04030210, METLIN ID=84898 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid","Ionization mode":"+","Mass":"483.3555","Retention Time":"9.549","Score":"71.12","KEGG ID":"","MS1 Composite Spectrum":"(484.3627, 4194.47)(485.3653, 1566.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST04030210"},{"Metabolite":"3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid","Annotations":"3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid [ C26 H42 O5, overall=57.48, db=57.48, Lipid ID=LMST04030199, METLIN ID=84887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid","Ionization mode":"+","Mass":"434.3035","Retention Time":"9.241","Score":"57.48","KEGG ID":"","MS1 Composite Spectrum":"(417.2993, 1254.56)(435.311, 2545.52)(436.3122, 1265.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST04030199"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=79.53, db=79.53, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide","Ionization mode":"+","Mass":"466.2562","Retention Time":"6.653","Score":"79.53","KEGG ID":"","MS1 Composite Spectrum":"(467.2635, 8561.88)(468.2677, 2067.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +6.66","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=80.74, db=80.74, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +6.66","Ionization mode":"+","Mass":"488.2387","Retention Time":"6.66","Score":"80.74","KEGG ID":"","MS1 Composite Spectrum":"(489.246, 4380.07)(490.2494, 1187.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +7.139","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=73.57, db=73.57, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +7.139","Ionization mode":"+","Mass":"466.2563","Retention Time":"7.139","Score":"73.57","KEGG ID":"","MS1 Composite Spectrum":"(449.2513, 2301.08)(489.2461, 2567.26)(467.2637, 9231.43)(468.2677, 3152.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +8.143","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=79.00, db=79.00, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +8.143","Ionization mode":"+","Mass":"466.257","Retention Time":"8.143","Score":"79","KEGG ID":"","MS1 Composite Spectrum":"(489.246, 18217.01)(490.2499, 5151.85)(467.2644, 21173.99)(468.2673, 6213.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3-Amino-L-Tyrosine +2.412","Annotations":"3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=46.48, db=46.48, CAS ID=23279-22-3, METLIN ID=44711 ]","CAS Number":"23279-22-3","ChEBI ID":"","Compound Name":"3-Amino-L-Tyrosine +2.412","Ionization mode":"+","Mass":"196.0854","Retention Time":"2.412","Score":"46.48","KEGG ID":"","MS1 Composite Spectrum":"(197.0931, 1824.24)(214.1191, 7623.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Amino-L-Tyrosine +2.477","Annotations":"3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=96.91, db=96.91, CAS ID=23279-22-3, METLIN ID=44711 ]","CAS Number":"23279-22-3","ChEBI ID":"","Compound Name":"3-Amino-L-Tyrosine +2.477","Ionization mode":"+","Mass":"213.1121","Retention Time":"2.477","Score":"96.91","KEGG ID":"","MS1 Composite Spectrum":"(214.1194, 119228.13)(215.1223, 12966.23)(216.1242, 1724.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Amino-L-Tyrosine +4.35","Annotations":"3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=58.99, db=58.99, CAS ID=23279-22-3, METLIN ID=44711 ]","CAS Number":"23279-22-3","ChEBI ID":"","Compound Name":"3-Amino-L-Tyrosine +4.35","Ionization mode":"+","Mass":"196.0841","Retention Time":"4.35","Score":"58.99","KEGG ID":"","MS1 Composite Spectrum":"(197.0913, 7023.08)(198.0938, 1801.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Aminoquinoline","Annotations":"3-Aminoquinoline [ C9 H8 N2, overall=43.62, db=43.62, CAS ID=580-17-6, METLIN ID=4108 ]","CAS Number":"580-17-6","ChEBI ID":"","Compound Name":"3-Aminoquinoline","Ionization mode":"+","Mass":"144.0694","Retention Time":"1.635","Score":"43.62","KEGG ID":"","MS1 Composite Spectrum":"(167.0588, 3842.99)(289.1429, 1217.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate -5.864","Annotations":"3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=58.38, db=58.38, Lipid ID=LMST05020022, METLIN ID=57974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3b,16a-Dihydroxyandrostenone sulfate -5.864","Ionization mode":"-","Mass":"430.1653","Retention Time":"5.864","Score":"58.38","KEGG ID":"","MS1 Composite Spectrum":"(429.158, 2221.84)(430.1609, 876.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020022"},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol","Annotations":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=75.95, db=75.95, METLIN ID=53638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol","Ionization mode":"+","Mass":"455.3246","Retention Time":"9.379","Score":"75.95","KEGG ID":"","MS1 Composite Spectrum":"(456.3319, 4048.21)(457.3348, 1349.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.001","Annotations":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=67.66, db=67.66, METLIN ID=53638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.001","Ionization mode":"-","Mass":"438.2962","Retention Time":"9.001","Score":"67.66","KEGG ID":"","MS1 Composite Spectrum":"(437.2889, 4119.29)(438.2923, 1364.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.228","Annotations":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=76.25, db=76.25, METLIN ID=53638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.228","Ionization mode":"-","Mass":"438.2967","Retention Time":"9.228","Score":"76.25","KEGG ID":"","MS1 Composite Spectrum":"(437.2894, 4902.27)(438.2924, 1281.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.657","Annotations":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=93.66, db=93.66, METLIN ID=53638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.657","Ionization mode":"-","Mass":"438.2966","Retention Time":"9.657","Score":"93.66","KEGG ID":"","MS1 Composite Spectrum":"(437.2893, 17851.59)(438.2927, 5148.77)(439.2958, 1166.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole","Annotations":"3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole [ C10 H13 N O8, overall=35.91, db=35.91, KEGG ID=C11107, METLIN ID=68848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole","Ionization mode":"-","Mass":"275.0658","Retention Time":"0.951","Score":"35.91","KEGG ID":"C11107","MS1 Composite Spectrum":"(274.0579, 1321.34)(320.0642, 6078.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone","Annotations":"3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone [ C18 H17 Br O5, overall=56.53, db=56.53, Lipid ID=LMPK12120312, METLIN ID=52115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone","Ionization mode":"+","Mass":"392.027","Retention Time":"1.873","Score":"56.53","KEGG ID":"","MS1 Composite Spectrum":"(393.0343, 8405.81)(394.0369, 1941.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H17 Br O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120312"},{"Metabolite":"3-Buten-1-amine","Annotations":"3-Buten-1-amine [ C4 H9 N, overall=43.98, db=43.98, KEGG ID=C12244, METLIN ID=69390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Buten-1-amine","Ionization mode":"+","Mass":"71.0736","Retention Time":"0.817","Score":"43.98","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0806, 3281.05)(160.1815, 3615.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Buten-1-amine +1.334","Annotations":"3-Buten-1-amine [ C4 H9 N, overall=47.61, db=47.61, KEGG ID=C12244, METLIN ID=69390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Buten-1-amine +1.334","Ionization mode":"+","Mass":"89.0841","Retention Time":"1.334","Score":"47.61","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0808, 3321.86)(90.0917, 624.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Chlorophenol","Annotations":"3-Chlorophenol [ C6 H5 Cl O, overall=26.67, db=26.67, CAS ID=108-43-0, KEGG ID=C14270, METLIN ID=69929 ]","CAS Number":"108-43-0","ChEBI ID":"","Compound Name":"3-Chlorophenol","Ionization mode":"+","Mass":"128.0007","Retention Time":"0.842","Score":"26.67","KEGG ID":"C14270","MS1 Composite Spectrum":"(129.0081, 3048.85)(257.0076, 2285.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 Cl O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-cis-Hydroxyglipizide","Annotations":"3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=69.60, db=69.60, CAS ID=38207-37-3, METLIN ID=3122 ]","CAS Number":"38207-37-3","ChEBI ID":"","Compound Name":"3-cis-Hydroxyglipizide","Ionization mode":"-","Mass":"521.1937","Retention Time":"3.252","Score":"69.6","KEGG ID":"","MS1 Composite Spectrum":"(520.1864, 5599.56)(521.1889, 1363.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N5 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-cis-Hydroxyglipizide -3.581","Annotations":"3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=62.65, db=62.65, CAS ID=38207-37-3, METLIN ID=3122 ]","CAS Number":"38207-37-3","ChEBI ID":"","Compound Name":"3-cis-Hydroxyglipizide -3.581","Ionization mode":"-","Mass":"521.1943","Retention Time":"3.581","Score":"62.65","KEGG ID":"","MS1 Composite Spectrum":"(520.187, 3859.3)(521.1926, 1255.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N5 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deazaneplanocin A +1.356","Annotations":"3-Deazaneplanocin A [ C12 H14 N4 O3, overall=77.01, db=77.01, CAS ID=102052-95-9, METLIN ID=64841 ]","CAS Number":"102052-95-9","ChEBI ID":"","Compound Name":"3-Deazaneplanocin A +1.356","Ionization mode":"+","Mass":"279.1322","Retention Time":"1.356","Score":"77.01","KEGG ID":"","MS1 Composite Spectrum":"(280.1394, 12945.4)(281.1405, 2212.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine +4.459","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=40.33, db=40.33, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +4.459","Ionization mode":"+","Mass":"159.0913","Retention Time":"4.459","Score":"40.33","KEGG ID":"C02636","MS1 Composite Spectrum":"(182.0822, 1845.51)(160.098, 3546.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deoxyestradiol","Annotations":"3-Deoxyestradiol [ C18 H24 O, overall=80.43, db=80.43, CAS ID=2529-64-8, KEGG ID=C14239, METLIN ID=69901 ]","CAS Number":"2529-64-8","ChEBI ID":"","Compound Name":"3-Deoxyestradiol","Ionization mode":"+","Mass":"278.1637","Retention Time":"4.82","Score":"80.43","KEGG ID":"C14239","MS1 Composite Spectrum":"(279.171, 19886.49)(280.1738, 4370.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dimethylallyl-4-hydroxymandelic acid -6.972","Annotations":"3-Dimethylallyl-4-hydroxymandelic acid [ C13 H16 O4, overall=56.97, db=56.97, CAS ID=, KEGG ID=C12457, METLIN ID=64596 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Dimethylallyl-4-hydroxymandelic acid -6.972","Ionization mode":"-","Mass":"236.1043","Retention Time":"6.972","Score":"56.97","KEGG ID":"C12457","MS1 Composite Spectrum":"(235.097, 2486.65)(236.0996, 863.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Epihydroxymugineic acid","Annotations":"3-Epihydroxymugineic acid [ C12 H20 N2 O9, overall=24.20, db=24.20, KEGG ID=C15501, METLIN ID=70949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Epihydroxymugineic acid","Ionization mode":"+","Mass":"371.1553","Retention Time":"0.965","Score":"24.2","KEGG ID":"C15501","MS1 Composite Spectrum":"(354.1539, 2730.93)(372.1602, 2291.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Epihydroxymugineic acid -3.674","Annotations":"3-Epihydroxymugineic acid [ C12 H20 N2 O9, overall=44.49, db=44.49, KEGG ID=C15501, METLIN ID=70949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Epihydroxymugineic acid -3.674","Ionization mode":"-","Mass":"396.1406","Retention Time":"3.674","Score":"44.49","KEGG ID":"C15501","MS1 Composite Spectrum":"(395.1333, 2635.08)(396.136, 1009.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Furoic acid","Annotations":"3-Furoic acid [ C5 H4 O3, overall=47.50, db=47.50, CAS ID=488-93-7, METLIN ID=5433, HMP ID=HMDB00444 ]","CAS Number":"488-93-7","ChEBI ID":"","Compound Name":"3-Furoic acid","Ionization mode":"+","Mass":"112.0161","Retention Time":"1.398","Score":"47.5","KEGG ID":"","MS1 Composite Spectrum":"(130.05, 14938.11)(225.0387, 1567.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 O3","Frequency":"1","HMP ID":"HMDB00444","LMP ID":""},{"Metabolite":"3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone +6.076","Annotations":"3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone [ C30 H38 O5, overall=43.14, db=43.14, Lipid ID=LMPK12120523, METLIN ID=52326 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone +6.076","Ionization mode":"+","Mass":"495.3018","Retention Time":"6.076","Score":"43.14","KEGG ID":"","MS1 Composite Spectrum":"(496.3091, 13414.95)(497.312, 1984.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H38 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120523"},{"Metabolite":"3-Guanidinopropanoate","Annotations":"3-Guanidinopropanoate [ C4 H9 N3 O2, overall=70.72, db=70.72, CAS ID=353-09-3, KEGG ID=C03065, METLIN ID=65896 ]","CAS Number":"353-09-3","ChEBI ID":"","Compound Name":"3-Guanidinopropanoate","Ionization mode":"+","Mass":"131.0698","Retention Time":"1.019","Score":"70.72","KEGG ID":"C03065","MS1 Composite Spectrum":"(132.0771, 61486.07)(133.0795, 3400.12)(134.0813, 14399.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Gymnomitren-15-al","Annotations":"3-Gymnomitren-15-al [ C15 H22 O, overall=70.08, db=70.08, METLIN ID=53572 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Gymnomitren-15-al","Ionization mode":"+","Mass":"240.148","Retention Time":"2.475","Score":"70.08","KEGG ID":"","MS1 Composite Spectrum":"(241.1553, 8455.31)(242.1586, 2096.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-hexenedial","Annotations":"3-hexenedial [ C6 H8 O2, overall=62.04, db=62.04, Lipid ID=LMFA06000010, METLIN ID=36532 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenedial","Ionization mode":"+","Mass":"112.0525","Retention Time":"1.399","Score":"62.04","KEGG ID":"","MS1 Composite Spectrum":"(113.0598, 25943.59)(114.0585, 3745.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000010"},{"Metabolite":"3-hexenedial +1.613","Annotations":"3-hexenedial [ C6 H8 O2, overall=58.84, db=58.84, Lipid ID=LMFA06000010, METLIN ID=36532 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenedial +1.613","Ionization mode":"+","Mass":"112.0528","Retention Time":"1.613","Score":"58.84","KEGG ID":"","MS1 Composite Spectrum":"(113.0601, 12123.05)(114.0617, 2299.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000010"},{"Metabolite":"3-hexenedial +3.263","Annotations":"3-hexenedial [ C6 H8 O2, overall=61.79, db=61.79, Lipid ID=LMFA06000010, METLIN ID=36532 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenedial +3.263","Ionization mode":"+","Mass":"112.0532","Retention Time":"3.263","Score":"61.79","KEGG ID":"","MS1 Composite Spectrum":"(113.0605, 7896.15)(114.0636, 1443.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000010"},{"Metabolite":"3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one","Annotations":"3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one [ C20 H26 O2, overall=61.18, db=61.18, KEGG ID=C15277, METLIN ID=70753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one","Ionization mode":"+","Mass":"320.1745","Retention Time":"5.673","Score":"61.18","KEGG ID":"C15277","MS1 Composite Spectrum":"(321.1818, 5598.36)(322.1871, 2063.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-1-indanone +5.62","Annotations":"3-Hydroxy-1-indanone [ C9 H8 O2, overall=46.70, db=46.70, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ]","CAS Number":"26976-59-0","ChEBI ID":"","Compound Name":"3-Hydroxy-1-indanone +5.62","Ionization mode":"+","Mass":"126.0695","Retention Time":"5.62","Score":"46.7","KEGG ID":"C07720","MS1 Composite Spectrum":"(149.0601, 3697.16)(127.0753, 3235.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.099","Annotations":"3-hydroxy-3-methyl-2-oxo-pentanoic acid [ C6 H10 O4, overall=73.27, db=73.27, KEGG ID=C04237, METLIN ID=34692 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.099","Ionization mode":"-","Mass":"146.0582","Retention Time":"4.099","Score":"73.27","KEGG ID":"C04237","MS1 Composite Spectrum":"(145.051, 6311.71)(146.0534, 842.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.482","Annotations":"3-hydroxy-3-methyl-2-oxo-pentanoic acid [ C6 H10 O4, overall=85.63, db=85.63, KEGG ID=C04237, METLIN ID=34692 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.482","Ionization mode":"-","Mass":"146.0578","Retention Time":"4.482","Score":"85.63","KEGG ID":"C04237","MS1 Composite Spectrum":"(145.0505, 10471.61)(146.0539, 940.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-7-aminonitrazepam","Annotations":"3-Hydroxy-7-aminonitrazepam [ C15 H13 N3 O2, overall=43.49, db=43.49, CAS ID=22362-35-2, METLIN ID=1562 ]","CAS Number":"22362-35-2","ChEBI ID":"","Compound Name":"3-Hydroxy-7-aminonitrazepam","Ionization mode":"+","Mass":"125.0368","Retention Time":"3.168","Score":"43.49","KEGG ID":"","MS1 Composite Spectrum":"(143.0713, 2845.23)(268.107, 7662.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxybenzyl alcohol","Annotations":"3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=46.34, db=46.34, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ]","CAS Number":"620-24-6","ChEBI ID":"","Compound Name":"3-Hydroxybenzyl alcohol","Ionization mode":"+","Mass":"124.0529","Retention Time":"3.609","Score":"46.34","KEGG ID":"C03351","MS1 Composite Spectrum":"(125.06, 1800.75)(142.0867, 4698.47)(266.1401, 1385.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxybenzyl alcohol -5.822","Annotations":"3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=87.54, db=87.54, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ]","CAS Number":"620-24-6","ChEBI ID":"","Compound Name":"3-Hydroxybenzyl alcohol -5.822","Ionization mode":"-","Mass":"124.0524","Retention Time":"5.822","Score":"87.54","KEGG ID":"C03351","MS1 Composite Spectrum":"(123.0452, 16693.18)(124.0486, 1443.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxybiphenyl +4.923","Annotations":"3-Hydroxybiphenyl [ C12 H10 O, overall=73.90, db=73.90, CAS ID=580-51-8, KEGG ID=C14342, METLIN ID=69979 ]","CAS Number":"580-51-8","ChEBI ID":"","Compound Name":"3-Hydroxybiphenyl +4.923","Ionization mode":"+","Mass":"187.1004","Retention Time":"4.923","Score":"73.9","KEGG ID":"C14342","MS1 Composite Spectrum":"(188.1077, 10088.9)(189.1122, 1877.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-DL-kynurenine","Annotations":"3-Hydroxy-DL-kynurenine [ C10 H12 N2 O4, overall=40.43, db=40.43, CAS ID=2147-61-7, KEGG ID=C02794, METLIN ID=365 ]","CAS Number":"2147-61-7","ChEBI ID":"","Compound Name":"3-Hydroxy-DL-kynurenine","Ionization mode":"+","Mass":"224.0807","Retention Time":"1.193","Score":"40.43","KEGG ID":"C02794","MS1 Composite Spectrum":"(225.0883, 7257.55)(242.1132, 1679.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid +1.624","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=70.84, db=70.84, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +1.624","Ionization mode":"+","Mass":"246.1485","Retention Time":"1.624","Score":"70.84","KEGG ID":"","MS1 Composite Spectrum":"(247.1558, 13346.69)(248.1536, 2149.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid +6.212","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=66.57, db=66.57, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +6.212","Ionization mode":"+","Mass":"268.1291","Retention Time":"6.212","Score":"66.57","KEGG ID":"","MS1 Composite Spectrum":"(269.1364, 6914.37)(270.1399, 1722.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid +6.415","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=69.98, db=69.98, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +6.415","Ionization mode":"+","Mass":"246.148","Retention Time":"6.415","Score":"69.98","KEGG ID":"","MS1 Composite Spectrum":"(269.1368, 9571.02)(270.1418, 1860.58)(264.181, 5451.97)(265.1856, 1942.65)(493.3055, 7588.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid +7.204","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=47.11, db=47.11, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +7.204","Ionization mode":"+","Mass":"263.1743","Retention Time":"7.204","Score":"47.11","KEGG ID":"","MS1 Composite Spectrum":"(246.1717, 1569.97)(264.1809, 1674.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid +7.348","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=36.97, db=36.97, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +7.348","Ionization mode":"+","Mass":"246.1479","Retention Time":"7.348","Score":"36.97","KEGG ID":"","MS1 Composite Spectrum":"(247.1557, 2872.23)(264.1808, 1524.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid +7.367","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=46.24, db=46.24, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +7.367","Ionization mode":"+","Mass":"263.1736","Retention Time":"7.367","Score":"46.24","KEGG ID":"","MS1 Composite Spectrum":"(264.1809, 2288.74)(265.1782, 761.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid +7.812","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=51.81, db=51.81, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +7.812","Ionization mode":"+","Mass":"263.1739","Retention Time":"7.812","Score":"51.81","KEGG ID":"","MS1 Composite Spectrum":"(264.1811, 3638.58)(265.181, 1275.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-dodecanedioic acid -6.49","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=79.04, db=79.04, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid -6.49","Ionization mode":"-","Mass":"246.1462","Retention Time":"6.49","Score":"79.04","KEGG ID":"","MS1 Composite Spectrum":"(245.1389, 5591.84)(246.1426, 1030.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3''-Hydroxy-geranylhydroquinone +1.286","Annotations":"3''-Hydroxy-geranylhydroquinone [ C16 H22 O3, overall=35.23, db=35.23, CAS ID=, KEGG ID=C18132, METLIN ID=64007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3''-Hydroxy-geranylhydroquinone +1.286","Ionization mode":"+","Mass":"284.1385","Retention Time":"1.286","Score":"35.23","KEGG ID":"C18132","MS1 Composite Spectrum":"(285.1457, 3768.81)(286.1408, 1248.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3''-Hydroxy-geranylhydroquinone +3.132","Annotations":"3''-Hydroxy-geranylhydroquinone [ C16 H22 O3, overall=52.52, db=52.52, CAS ID=, KEGG ID=C18132, METLIN ID=64007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3''-Hydroxy-geranylhydroquinone +3.132","Ionization mode":"+","Mass":"284.1401","Retention Time":"3.132","Score":"52.52","KEGG ID":"C18132","MS1 Composite Spectrum":"(285.1474, 4954.34)(286.141, 1535.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxyhexobarbital","Annotations":"3-Hydroxyhexobarbital [ C12 H16 N2 O4, overall=45.56, db=45.56, KEGG ID=C03068, METLIN ID=65899 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxyhexobarbital","Ionization mode":"+","Mass":"252.1114","Retention Time":"1.015","Score":"45.56","KEGG ID":"C03068","MS1 Composite Spectrum":"(253.1193, 1674.39)(270.1451, 4414.28)(271.1417, 1443.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxyhexobarbital +1.403","Annotations":"3-Hydroxyhexobarbital [ C12 H16 N2 O4, overall=38.92, db=38.92, KEGG ID=C03068, METLIN ID=65899 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxyhexobarbital +1.403","Ionization mode":"+","Mass":"252.1107","Retention Time":"1.403","Score":"38.92","KEGG ID":"C03068","MS1 Composite Spectrum":"(253.1205, 3168.71)(270.1433, 5904.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxymethyltriazolopthalazinone","Annotations":"3-Hydroxymethyltriazolopthalazinone [ C11 H9 N3 O, overall=21.38, db=21.38, CAS ID=, METLIN ID=3167 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxymethyltriazolopthalazinone","Ionization mode":"+","Mass":"199.0719","Retention Time":"3.224","Score":"21.38","KEGG ID":"","MS1 Composite Spectrum":"(421.1333, 2604.05)(217.1056, 7411.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-phenylglycol","Annotations":"3-hydroxy-phenylglycol [ C8 H10 O3, overall=86.38, db=86.38, CAS ID=20150-19-0, METLIN ID=733 ]","CAS Number":"20150-19-0","ChEBI ID":"","Compound Name":"3-hydroxy-phenylglycol","Ionization mode":"-","Mass":"154.0631","Retention Time":"3.904","Score":"86.38","KEGG ID":"","MS1 Composite Spectrum":"(153.0558, 6685.09)(154.0594, 711.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxyquinaldic acid","Annotations":"3-Hydroxyquinaldic acid [ C10 H7 N O3, overall=81.89, db=81.89, KEGG ID=C18621, METLIN ID=72415 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxyquinaldic acid","Ionization mode":"+","Mass":"189.0432","Retention Time":"3.683","Score":"81.89","KEGG ID":"C18621","MS1 Composite Spectrum":"(190.0505, 13105.67)(191.0548, 1647.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxystachydrine +0.946","Annotations":"3-Hydroxystachydrine [ C7 H14 N O3, overall=39.88, db=39.88, CAS ID=51795-35-8, KEGG ID=C10151, METLIN ID=68156 ]","CAS Number":"51795-35-8","ChEBI ID":"","Compound Name":"3-Hydroxystachydrine +0.946","Ionization mode":"+","Mass":"142.0618","Retention Time":"0.946","Score":"39.88","KEGG ID":"C10151","MS1 Composite Spectrum":"(165.0512, 2081.69)(160.0956, 16960.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxystachydrine +3.933","Annotations":"3-Hydroxystachydrine [ C7 H14 N O3, overall=45.74, db=45.74, CAS ID=51795-35-8, KEGG ID=C10151, METLIN ID=68156 ]","CAS Number":"51795-35-8","ChEBI ID":"","Compound Name":"3-Hydroxystachydrine +3.933","Ionization mode":"+","Mass":"142.0636","Retention Time":"3.933","Score":"45.74","KEGG ID":"C10151","MS1 Composite Spectrum":"(143.0711, 2403.01)(160.0974, 8627.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-tetradecanedioic acid","Annotations":"3-hydroxy-tetradecanedioic acid [ C14 H26 O5, overall=82.31, db=82.31, Lipid ID=LMFA01170094, METLIN ID=74937, HMP ID=HMDB00394 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-tetradecanedioic acid","Ionization mode":"+","Mass":"274.1784","Retention Time":"3.296","Score":"82.31","KEGG ID":"","MS1 Composite Spectrum":"(297.1681, 1747.57)(292.2121, 11825.62)(293.2148, 2305.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O5","Frequency":"1","HMP ID":"HMDB00394","LMP ID":"LMFA01170094"},{"Metabolite":"3-Indolebutyric acid +3.703","Annotations":"3-Indolebutyric acid [ C12 H13 N O2, overall=45.79, db=45.79, CAS ID=133-32-4, KEGG ID=C11284, METLIN ID=6485, HMP ID=HMDB02096 ]","CAS Number":"133-32-4","ChEBI ID":"","Compound Name":"3-Indolebutyric acid +3.703","Ionization mode":"+","Mass":"203.0968","Retention Time":"3.703","Score":"45.79","KEGG ID":"C11284","MS1 Composite Spectrum":"(204.1041, 4253.92)(205.103, 1438.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"1","HMP ID":"HMDB02096","LMP ID":""},{"Metabolite":"3-Indolebutyric acid +5.205","Annotations":"3-Indolebutyric acid [ C12 H13 N O2, overall=53.89, db=53.89, CAS ID=133-32-4, KEGG ID=C11284, METLIN ID=6485, HMP ID=HMDB02096 ]","CAS Number":"133-32-4","ChEBI ID":"","Compound Name":"3-Indolebutyric acid +5.205","Ionization mode":"+","Mass":"225.0769","Retention Time":"5.205","Score":"53.89","KEGG ID":"C11284","MS1 Composite Spectrum":"(226.0842, 2510.12)(227.089, 889.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"1","HMP ID":"HMDB02096","LMP ID":""},{"Metabolite":"3-Indolecarboxylic acid","Annotations":"3-Indolecarboxylic acid [ C13 H19 N O4, overall=60.96, db=60.96, METLIN ID=6660, HMP ID=HMDB02389 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Indolecarboxylic acid","Ionization mode":"+","Mass":"253.1338","Retention Time":"3.832","Score":"60.96","KEGG ID":"","MS1 Composite Spectrum":"(276.124, 1854.1)(254.141, 15464.05)(255.1381, 3391.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O4","Frequency":"1","HMP ID":"HMDB02389","LMP ID":""},{"Metabolite":"3-Indolecarboxylic acid +3.219","Annotations":"3-Indolecarboxylic acid [ C13 H19 N O4, overall=81.39, db=81.39, METLIN ID=6660, HMP ID=HMDB02389 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Indolecarboxylic acid +3.219","Ionization mode":"+","Mass":"253.132","Retention Time":"3.219","Score":"81.39","KEGG ID":"","MS1 Composite Spectrum":"(254.1393, 17527.66)(255.1405, 2568.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O4","Frequency":"1","HMP ID":"HMDB02389","LMP ID":""},{"Metabolite":"3-Isopropyl-3-butenoic acid","Annotations":"3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=83.35, db=83.35, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ]","CAS Number":"65860-53-9","ChEBI ID":"","Compound Name":"3-Isopropyl-3-butenoic acid","Ionization mode":"-","Mass":"128.0836","Retention Time":"7.377","Score":"83.35","KEGG ID":"C11950","MS1 Composite Spectrum":"(127.0763, 5947.93)(128.0806, 625.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01020123"},{"Metabolite":"3-Isopropyl-3-butenoic acid -5.531","Annotations":"3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=47.48, db=47.48, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ]","CAS Number":"65860-53-9","ChEBI ID":"","Compound Name":"3-Isopropyl-3-butenoic acid -5.531","Ionization mode":"-","Mass":"146.0942","Retention Time":"5.531","Score":"47.48","KEGG ID":"C11950","MS1 Composite Spectrum":"(145.0866, 1233.68)(127.0766, 1427.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01020123"},{"Metabolite":"3-Isopropyl-3-butenoic acid -5.555","Annotations":"3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=47.27, db=47.27, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ]","CAS Number":"65860-53-9","ChEBI ID":"","Compound Name":"3-Isopropyl-3-butenoic acid -5.555","Ionization mode":"-","Mass":"128.0837","Retention Time":"5.555","Score":"47.27","KEGG ID":"C11950","MS1 Composite Spectrum":"(127.0766, 1185.68)(173.0817, 1466.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01020123"},{"Metabolite":"3-Isopropyl-3-butenoic acid -5.851","Annotations":"3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=87.87, db=87.87, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ]","CAS Number":"65860-53-9","ChEBI ID":"","Compound Name":"3-Isopropyl-3-butenoic acid -5.851","Ionization mode":"-","Mass":"128.0838","Retention Time":"5.851","Score":"87.87","KEGG ID":"C11950","MS1 Composite Spectrum":"(127.0765, 27224.13)(128.0799, 2042.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01020123"},{"Metabolite":"3-Isopropylcatechol +1.394","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=47.60, db=47.60, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ]","CAS Number":"2138-48-9","ChEBI ID":"","Compound Name":"3-Isopropylcatechol +1.394","Ionization mode":"+","Mass":"152.0841","Retention Time":"1.394","Score":"47.6","KEGG ID":"C01014","MS1 Composite Spectrum":"(327.1593, 3583.37)(170.1175, 11598.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Isopropylcatechol +4.959","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=61.07, db=61.07, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ]","CAS Number":"2138-48-9","ChEBI ID":"","Compound Name":"3-Isopropylcatechol +4.959","Ionization mode":"+","Mass":"152.0841","Retention Time":"4.959","Score":"61.07","KEGG ID":"C01014","MS1 Composite Spectrum":"(153.0913, 13445.14)(154.0924, 2785.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Isopropylcatechol -4.414","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=87.56, db=87.56, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ]","CAS Number":"2138-48-9","ChEBI ID":"","Compound Name":"3-Isopropylcatechol -4.414","Ionization mode":"-","Mass":"152.0836","Retention Time":"4.414","Score":"87.56","KEGG ID":"C01014","MS1 Composite Spectrum":"(151.0763, 38200.65)(152.0797, 3963.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-keto palmitic acid +7.638","Annotations":"3-keto palmitic acid [ C16 H30 O3, overall=45.31, db=45.31, Lipid ID=LMFA01060051, METLIN ID=35745 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-keto palmitic acid +7.638","Ionization mode":"+","Mass":"310.2135","Retention Time":"7.638","Score":"45.31","KEGG ID":"","MS1 Composite Spectrum":"(293.2095, 3506.31)(311.2215, 3359.36)(312.2238, 1152.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060051"},{"Metabolite":"3-Keto-beta-D-galactose","Annotations":"3-Keto-beta-D-galactose [ C6 H10 O6, overall=46.26, db=46.26, KEGG ID=C05394, METLIN ID=66316 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Keto-beta-D-galactose","Ionization mode":"-","Mass":"178.048","Retention Time":"1.047","Score":"46.26","KEGG ID":"C05394","MS1 Composite Spectrum":"(177.0402, 1857.67)(237.0621, 2176.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methoxyestra-1,3,5(10),16-tetraene +9.08","Annotations":"3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=57.65, db=57.65, KEGG ID=C15107, METLIN ID=70600 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Methoxyestra-1,3,5(10),16-tetraene +9.08","Ionization mode":"+","Mass":"290.1649","Retention Time":"9.08","Score":"57.65","KEGG ID":"C15107","MS1 Composite Spectrum":"(291.1722, 6409.52)(292.1776, 2331.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-adipic acid -3.071","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=87.43, db=87.43, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -3.071","Ionization mode":"-","Mass":"160.0735","Retention Time":"3.071","Score":"87.43","KEGG ID":"","MS1 Composite Spectrum":"(159.0662, 24948.88)(160.0695, 1808.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"1","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3-methyl-adipic acid -3.408","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=43.43, db=43.43, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -3.408","Ionization mode":"-","Mass":"160.0738","Retention Time":"3.408","Score":"43.43","KEGG ID":"","MS1 Composite Spectrum":"(365.1462, 2548.0)(159.0662, 779.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"1","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3-Methylcytosine","Annotations":"3-Methylcytosine [ C5 H7 N3 O, overall=20.37, db=20.37, CAS ID=4776-08-3, METLIN ID=62376, HMP ID=HMDB11601 ]","CAS Number":"8/3/4776","ChEBI ID":"","Compound Name":"3-Methylcytosine","Ionization mode":"+","Mass":"125.0575","Retention Time":"0.936","Score":"20.37","KEGG ID":"","MS1 Composite Spectrum":"(126.0637, 4981.56)(251.1246, 2496.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N3 O","Frequency":"1","HMP ID":"HMDB11601","LMP ID":""},{"Metabolite":"3-Methylorsellinic Acid +3.804","Annotations":"3-Methylorsellinic Acid [ C9 H10 O4, overall=37.63, db=37.63, CAS ID=4707-46-4, METLIN ID=43818 ]","CAS Number":"4707-46-4","ChEBI ID":"","Compound Name":"3-Methylorsellinic Acid +3.804","Ionization mode":"+","Mass":"199.0856","Retention Time":"3.804","Score":"37.63","KEGG ID":"","MS1 Composite Spectrum":"(182.0819, 2850.17)(200.0932, 2865.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methylsuberic acid","Annotations":"3-Methylsuberic acid [ C9 H16 O4, overall=79.92, db=79.92, CAS ID=34284-35-0, METLIN ID=3800 ]","CAS Number":"34284-35-0","ChEBI ID":"","Compound Name":"3-Methylsuberic acid","Ionization mode":"+","Mass":"210.0875","Retention Time":"3.874","Score":"79.92","KEGG ID":"","MS1 Composite Spectrum":"(211.0948, 13677.34)(212.0976, 1912.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-tetradecanedioic acid -6.133","Annotations":"3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=81.61, db=81.61, Lipid ID=LMFA01170019, METLIN ID=74909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-tetradecanedioic acid -6.133","Ionization mode":"-","Mass":"272.1979","Retention Time":"6.133","Score":"81.61","KEGG ID":"","MS1 Composite Spectrum":"(271.1906, 5229.56)(272.1937, 982.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170019"},{"Metabolite":"3-methyl-tetradecanedioic acid -6.503","Annotations":"3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=77.12, db=77.12, Lipid ID=LMFA01170019, METLIN ID=74909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-tetradecanedioic acid -6.503","Ionization mode":"-","Mass":"272.1987","Retention Time":"6.503","Score":"77.12","KEGG ID":"","MS1 Composite Spectrum":"(271.1914, 4390.08)(272.1948, 1023.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170019"},{"Metabolite":"3-Methyluridine","Annotations":"3-Methyluridine [ C10 H14 N2 O6, overall=88.58, db=88.58, CAS ID=2140-69-4, METLIN ID=7077, HMP ID=HMDB04813 ]","CAS Number":"2140-69-4","ChEBI ID":"","Compound Name":"3-Methyluridine","Ionization mode":"+","Mass":"258.0861","Retention Time":"1.251","Score":"88.58","KEGG ID":"","MS1 Composite Spectrum":"(259.0967, 1727.51)(276.1198, 29086.71)(277.1244, 2781.41)(278.1288, 825.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O6","Frequency":"1","HMP ID":"HMDB04813","LMP ID":""},{"Metabolite":"3-Methyluridine +3.235","Annotations":"3-Methyluridine [ C10 H14 N2 O6, overall=46.66, db=46.66, CAS ID=2140-69-4, METLIN ID=7077, HMP ID=HMDB04813 ]","CAS Number":"2140-69-4","ChEBI ID":"","Compound Name":"3-Methyluridine +3.235","Ionization mode":"+","Mass":"258.086","Retention Time":"3.235","Score":"46.66","KEGG ID":"","MS1 Composite Spectrum":"(281.0743, 2257.49)(259.0934, 7352.67)(260.1064, 1454.15)(261.0967, 1405.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O6","Frequency":"1","HMP ID":"HMDB04813","LMP ID":""},{"Metabolite":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol","Annotations":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol [ C58 H98 O27, overall=40.42, db=40.42, Lipid ID=LMST01080076, METLIN ID=84227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol","Ionization mode":"+","Mass":"1226.6224","Retention Time":"9.186","Score":"40.42","KEGG ID":"","MS1 Composite Spectrum":"(1227.6298, 5125.27)(1228.6351, 2717.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H98 O27","Frequency":"1","HMP ID":"","LMP ID":"LMST01080076"},{"Metabolite":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol -6.943","Annotations":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol [ C58 H98 O27, overall=80.00, db=80.00, Lipid ID=LMST01080076, METLIN ID=84227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol -6.943","Ionization mode":"-","Mass":"1226.631","Retention Time":"6.943","Score":"80","KEGG ID":"","MS1 Composite Spectrum":"(1225.6237, 2438.4)(1226.629, 1861.59)(1227.629, 925.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H98 O27","Frequency":"1","HMP ID":"","LMP ID":"LMST01080076"},{"Metabolite":"3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol","Annotations":"3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol [ C56 H94 O27, overall=45.76, db=45.76, Lipid ID=LMST01080075, METLIN ID=84226 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol","Ionization mode":"+","Mass":"1220.5853","Retention Time":"6.943","Score":"45.76","KEGG ID":"","MS1 Composite Spectrum":"(1221.5927, 3382.0)(1222.5939, 2384.6)(1223.6036, 2209.56)(1224.6105, 1308.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C56 H94 O27","Frequency":"1","HMP ID":"","LMP ID":"LMST01080075"},{"Metabolite":"3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose","Annotations":"3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose [ C16 H22 O6, overall=40.21, db=40.21, METLIN ID=85019 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose","Ionization mode":"+","Mass":"310.1447","Retention Time":"1.393","Score":"40.21","KEGG ID":"","MS1 Composite Spectrum":"(311.1545, 1961.63)(328.177, 2569.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Octanone -8.212","Annotations":"3-Octanone [ C8 H16 O, overall=69.91, db=69.91, CAS ID=106-68-3, KEGG ID=C17145, METLIN ID=71588 ]","CAS Number":"106-68-3","ChEBI ID":"","Compound Name":"3-Octanone -8.212","Ionization mode":"-","Mass":"128.1198","Retention Time":"8.212","Score":"69.91","KEGG ID":"C17145","MS1 Composite Spectrum":"(127.1131, 707.7)(187.1335, 2752.73)(188.1366, 552.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-o-Ethyl-L-ascorbic acid","Annotations":"3-o-Ethyl-L-ascorbic acid [ C8 H12 O6, overall=45.98, db=45.98, KEGG ID=C18342, METLIN ID=72162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-o-Ethyl-L-ascorbic acid","Ionization mode":"-","Mass":"204.0632","Retention Time":"1.615","Score":"45.98","KEGG ID":"C18342","MS1 Composite Spectrum":"(467.1383, 1009.11)(203.0567, 1658.88)(263.0768, 1262.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid +5.926","Annotations":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid [ C27 H50 O9, overall=49.36, db=49.36, Lipid ID=LMFA13030001, METLIN ID=46612 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid +5.926","Ionization mode":"+","Mass":"540.3313","Retention Time":"5.926","Score":"49.36","KEGG ID":"","MS1 Composite Spectrum":"(541.3386, 33215.41)(542.3418, 6603.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H50 O9","Frequency":"1","HMP ID":"","LMP ID":"LMFA13030001"},{"Metabolite":"3-O-Methylisoproterenol","Annotations":"3-O-Methylisoproterenol [ C12 H19 N O3, overall=43.89, db=43.89, CAS ID=1212-03-9, METLIN ID=853 ]","CAS Number":"1212-03-9","ChEBI ID":"","Compound Name":"3-O-Methylisoproterenol","Ionization mode":"+","Mass":"225.1374","Retention Time":"5.678","Score":"43.89","KEGG ID":"","MS1 Composite Spectrum":"(208.1341, 1267.25)(226.1447, 4832.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-ethyl-9-methyl-7-[(phenylacetyl)oxy]-","Annotations":"3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-ethyl-9-methyl-7-[(phenylacetyl)oxy]- [ C18 H24 N O3, overall=35.82, db=35.82, CAS ID=752160-28-4, METLIN ID=1678 ]","CAS Number":"752160-28-4","ChEBI ID":"","Compound Name":"3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-ethyl-9-methyl-7-[(phenylacetyl)oxy]-","Ionization mode":"+","Mass":"284.1399","Retention Time":"3.777","Score":"35.82","KEGG ID":"","MS1 Composite Spectrum":"(285.1493, 1402.5)(302.1731, 1751.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-4-methyl-pentanoic acid -3.973","Annotations":"3-oxo-4-methyl-pentanoic acid [ C6 H10 O3, overall=85.76, db=85.76, KEGG ID=C03467, METLIN ID=34691 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-4-methyl-pentanoic acid -3.973","Ionization mode":"-","Mass":"130.0631","Retention Time":"3.973","Score":"85.76","KEGG ID":"C03467","MS1 Composite Spectrum":"(129.0558, 11541.01)(130.0589, 1027.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-4-methyl-pentanoic acid -4.18","Annotations":"3-oxo-4-methyl-pentanoic acid [ C6 H10 O3, overall=47.41, db=47.41, KEGG ID=C03467, METLIN ID=34691 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-4-methyl-pentanoic acid -4.18","Ionization mode":"-","Mass":"130.0632","Retention Time":"4.18","Score":"47.41","KEGG ID":"C03467","MS1 Composite Spectrum":"(129.0559, 2362.29)(189.077, 1356.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid","Annotations":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=81.45, db=81.45, Lipid ID=LMST04010333, METLIN ID=84642 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid","Ionization mode":"+","Mass":"370.2489","Retention Time":"7.484","Score":"81.45","KEGG ID":"","MS1 Composite Spectrum":"(353.2441, 4080.83)(354.2471, 1516.74)(371.2573, 7252.36)(372.2616, 1951.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST04010333"},{"Metabolite":"3-oxo-nonanoic acid","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=47.59, db=47.59, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid","Ionization mode":"+","Mass":"172.1094","Retention Time":"3.238","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(190.1437, 2021.6)(345.2243, 1640.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid +5.157","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=74.12, db=74.12, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +5.157","Ionization mode":"+","Mass":"172.1085","Retention Time":"5.157","Score":"74.12","KEGG ID":"","MS1 Composite Spectrum":"(195.0988, 19028.6)(196.1009, 2748.65)(367.2077, 1475.39)(173.1155, 84054.18)(174.1191, 8601.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid +5.225","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=85.12, db=85.12, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +5.225","Ionization mode":"+","Mass":"172.1104","Retention Time":"5.225","Score":"85.12","KEGG ID":"","MS1 Composite Spectrum":"(195.0997, 9324.14)(196.1018, 1737.65)(173.1176, 33699.95)(174.1205, 4039.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid -6.939","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=47.61, db=47.61, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid -6.939","Ionization mode":"-","Mass":"172.1098","Retention Time":"6.939","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(403.2314, 841.6)(171.1027, 3210.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime","Annotations":"3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime [ C22 H34 N2 O2, overall=65.46, db=65.46, KEGG ID=C15106, METLIN ID=70599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime","Ionization mode":"+","Mass":"375.2895","Retention Time":"14.39","Score":"65.46","KEGG ID":"C15106","MS1 Composite Spectrum":"(376.2968, 4021.81)(377.3011, 1424.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Phenylpropionaldoxim +6.21","Annotations":"3-Phenylpropionaldoxim [ C9 H11 N O, overall=55.32, db=55.32, CAS ID=, KEGG ID=C17236, METLIN ID=64524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Phenylpropionaldoxim +6.21","Ionization mode":"+","Mass":"149.0849","Retention Time":"6.21","Score":"55.32","KEGG ID":"C17236","MS1 Composite Spectrum":"(150.0919, 4113.47)(151.0959, 1299.03)(299.1782, 1963.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Phenylpropionaldoxim +7.16","Annotations":"3-Phenylpropionaldoxim [ C9 H11 N O, overall=35.18, db=35.18, CAS ID=, KEGG ID=C17236, METLIN ID=64524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Phenylpropionaldoxim +7.16","Ionization mode":"+","Mass":"149.0859","Retention Time":"7.16","Score":"35.18","KEGG ID":"C17236","MS1 Composite Spectrum":"(150.0929, 1884.14)(299.1809, 1108.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Prenyl-4-Hydroxyacetophenone","Annotations":"3-Prenyl-4-Hydroxyacetophenone [ C13 H16 O2, overall=45.63, db=45.63, CAS ID=26932-05-8, KEGG ID=C10702, METLIN ID=43938 ]","CAS Number":"26932-05-8","ChEBI ID":"","Compound Name":"3-Prenyl-4-Hydroxyacetophenone","Ionization mode":"+","Mass":"226.0985","Retention Time":"1.008","Score":"45.63","KEGG ID":"C10702","MS1 Composite Spectrum":"(227.1049, 2154.33)(453.2076, 1280.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3R-hydroxy-tridecanoic acid","Annotations":"3R-hydroxy-tridecanoic acid [ C13 H26 O3, overall=82.58, db=82.58, METLIN ID=35679 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3R-hydroxy-tridecanoic acid","Ionization mode":"-","Mass":"276.1929","Retention Time":"6.108","Score":"82.58","KEGG ID":"","MS1 Composite Spectrum":"(275.1856, 15085.3)(276.1885, 2434.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3'-Sialyllactosamine -6.914","Annotations":"3'-Sialyllactosamine [ C23 H40 N2 O18, overall=78.16, db=78.16, CAS ID=126151-66-4, METLIN ID=58489, HMP ID=HMDB06607 ]","CAS Number":"126151-66-4","ChEBI ID":"","Compound Name":"3'-Sialyllactosamine -6.914","Ionization mode":"-","Mass":"692.2484","Retention Time":"6.914","Score":"78.16","KEGG ID":"","MS1 Composite Spectrum":"(691.2411, 4668.01)(692.2457, 1970.26)(693.2465, 970.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N2 O18","Frequency":"1","HMP ID":"HMDB06607","LMP ID":""},{"Metabolite":"4-(?-D-Glucosyloxy)benzoate -1.384","Annotations":"4-(?-D-Glucosyloxy)benzoate [ C13 H16 O8, overall=58.79, db=58.79, CAS ID=, KEGG ID=C03993, METLIN ID=64012 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(?-D-Glucosyloxy)benzoate -1.384","Ionization mode":"-","Mass":"300.0822","Retention Time":"1.384","Score":"58.79","KEGG ID":"C03993","MS1 Composite Spectrum":"(299.0763, 1945.75)(300.0782, 795.5)(359.0956, 6585.62)(360.1012, 1390.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(1-Ethyl-2-phenylbutyl)phenol +5.881","Annotations":"4-(1-Ethyl-2-phenylbutyl)phenol [ C18 H22 O, overall=64.92, db=64.92, KEGG ID=C15082, METLIN ID=70575 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(1-Ethyl-2-phenylbutyl)phenol +5.881","Ionization mode":"+","Mass":"276.1485","Retention Time":"5.881","Score":"64.92","KEGG ID":"C15082","MS1 Composite Spectrum":"(277.1558, 7127.18)(278.1598, 2403.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(1-piperazinyl)-1H-Indole","Annotations":"4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=60.96, db=60.96, CAS ID=255714-24-0, METLIN ID=44966 ]","CAS Number":"255714-24-0","ChEBI ID":"","Compound Name":"4-(1-piperazinyl)-1H-Indole","Ionization mode":"-","Mass":"246.1213","Retention Time":"3.681","Score":"60.96","KEGG ID":"","MS1 Composite Spectrum":"(245.114, 5079.4)(246.1262, 1102.49)(227.1041, 1345.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(1-piperazinyl)-1H-Indole +1.393","Annotations":"4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=38.94, db=38.94, CAS ID=255714-24-0, METLIN ID=44966 ]","CAS Number":"255714-24-0","ChEBI ID":"","Compound Name":"4-(1-piperazinyl)-1H-Indole +1.393","Ionization mode":"+","Mass":"200.1212","Retention Time":"1.393","Score":"38.94","KEGG ID":"","MS1 Composite Spectrum":"(223.1106, 6239.54)(401.2495, 6755.56)(402.2494, 1782.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(1-piperazinyl)-1H-Indole +1.408","Annotations":"4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=66.51, db=66.51, CAS ID=255714-24-0, METLIN ID=44966 ]","CAS Number":"255714-24-0","ChEBI ID":"","Compound Name":"4-(1-piperazinyl)-1H-Indole +1.408","Ionization mode":"+","Mass":"222.1015","Retention Time":"1.408","Score":"66.51","KEGG ID":"","MS1 Composite Spectrum":"(223.1087, 59628.74)(224.1128, 13843.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2-Benzofuranyl)pyridine","Annotations":"4-(2-Benzofuranyl)pyridine [ C13 H9 N O, overall=69.36, db=69.36, CAS ID=7035-04-3, KEGG ID=C14591, METLIN ID=70186 ]","CAS Number":"4/3/7035","ChEBI ID":"","Compound Name":"4-(2-Benzofuranyl)pyridine","Ionization mode":"+","Mass":"195.0683","Retention Time":"4.983","Score":"69.36","KEGG ID":"C14591","MS1 Composite Spectrum":"(196.0756, 3624.38)(197.0792, 914.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid","Annotations":"4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid [ C15 H23 N O5, overall=35.89, db=35.89, CAS ID=109791-19-7, METLIN ID=1356 ]","CAS Number":"109791-19-7","ChEBI ID":"","Compound Name":"4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid","Ionization mode":"+","Mass":"297.1556","Retention Time":"3.764","Score":"35.89","KEGG ID":"","MS1 Composite Spectrum":"(320.1447, 1332.22)(315.1895, 2497.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate","Annotations":"4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate [ C12 H16 O12, overall=47.13, db=47.13, CAS ID=, KEGG ID=C06118, METLIN ID=63148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate","Ionization mode":"+","Mass":"352.0641","Retention Time":"0.934","Score":"47.13","KEGG ID":"C06118","MS1 Composite Spectrum":"(375.0539, 4368.19)(370.0976, 8072.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate -0.933","Annotations":"4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate [ C12 H16 O12, overall=82.03, db=82.03, CAS ID=, KEGG ID=C06118, METLIN ID=63148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate -0.933","Ionization mode":"-","Mass":"352.0635","Retention Time":"0.933","Score":"82.03","KEGG ID":"C06118","MS1 Composite Spectrum":"(351.0562, 6284.12)(352.059, 815.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Hydroxylamino)-N,N-dimethylaniline","Annotations":"4-(Hydroxylamino)-N,N-dimethylaniline [ C8 H12 N2 O, overall=46.39, db=46.39, KEGG ID=C19681, METLIN ID=73291 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Hydroxylamino)-N,N-dimethylaniline","Ionization mode":"+","Mass":"152.0949","Retention Time":"1.391","Score":"46.39","KEGG ID":"C19681","MS1 Composite Spectrum":"(327.1766, 2549.43)(153.1027, 5157.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Hydroxylamino)-N,N-dimethylaniline +4.663","Annotations":"4-(Hydroxylamino)-N,N-dimethylaniline [ C8 H12 N2 O, overall=69.02, db=69.02, KEGG ID=C19681, METLIN ID=73291 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Hydroxylamino)-N,N-dimethylaniline +4.663","Ionization mode":"+","Mass":"169.1216","Retention Time":"4.663","Score":"69.02","KEGG ID":"C19681","MS1 Composite Spectrum":"(170.1288, 10422.88)(171.1312, 2100.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol [ C10 H15 N3 O2, overall=52.61, db=52.61, CAS ID=76014-81-8, KEGG ID=C19574, METLIN ID=73239 ]","CAS Number":"76014-81-8","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol","Ionization mode":"+","Mass":"226.1434","Retention Time":"4.309","Score":"52.61","KEGG ID":"C19574","MS1 Composite Spectrum":"(227.1507, 6010.3)(228.156, 1612.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +1.622","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol [ C10 H15 N3 O2, overall=47.33, db=47.33, CAS ID=76014-81-8, KEGG ID=C19574, METLIN ID=73239 ]","CAS Number":"76014-81-8","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +1.622","Ionization mode":"+","Mass":"209.1168","Retention Time":"1.622","Score":"47.33","KEGG ID":"C19574","MS1 Composite Spectrum":"(210.1246, 1883.22)(227.1505, 6937.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide [ C16 H23 N3 O8, overall=46.82, db=46.82, CAS ID=131119-04-5, KEGG ID=C19605, METLIN ID=73260 ]","CAS Number":"131119-04-5","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide","Ionization mode":"+","Mass":"201.0877","Retention Time":"0.944","Score":"46.82","KEGG ID":"C19605","MS1 Composite Spectrum":"(202.0955, 3899.76)(403.1818, 6686.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide -5.408","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide [ C16 H23 N3 O8, overall=77.01, db=77.01, CAS ID=131119-04-5, KEGG ID=C19605, METLIN ID=73260 ]","CAS Number":"131119-04-5","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide -5.408","Ionization mode":"-","Mass":"385.1473","Retention Time":"5.408","Score":"77.01","KEGG ID":"C19605","MS1 Composite Spectrum":"(384.14, 6111.18)(385.1421, 1275.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.003","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=95.68, db=95.68, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ]","CAS Number":"85352-99-4","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.003","Ionization mode":"+","Mass":"242.1385","Retention Time":"1.003","Score":"95.68","KEGG ID":"C19603","MS1 Composite Spectrum":"(243.1458, 59932.59)(244.1485, 8917.64)(245.151, 2011.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +3.043","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=78.87, db=78.87, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ]","CAS Number":"85352-99-4","ChEBI ID":"","Compound Name":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +3.043","Ionization mode":"+","Mass":"242.1382","Retention Time":"3.043","Score":"78.87","KEGG ID":"C19603","MS1 Composite Spectrum":"(243.1455, 22170.01)(244.1459, 3447.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(N-Maleimido)phenyltrimethylammonium +4.849","Annotations":"4-(N-Maleimido)phenyltrimethylammonium [ C13 H15 N2 O2, overall=79.96, db=79.96, CAS ID=17804-54-5, KEGG ID=C13678, METLIN ID=69631 ]","CAS Number":"17804-54-5","ChEBI ID":"","Compound Name":"4-(N-Maleimido)phenyltrimethylammonium +4.849","Ionization mode":"+","Mass":"213.0796","Retention Time":"4.849","Score":"79.96","KEGG ID":"C13678","MS1 Composite Spectrum":"(214.0869, 2188.42)(231.1135, 31689.51)(232.1174, 5849.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,10-undecadiynal","Annotations":"4,10-undecadiynal [ C11 H14 O, overall=47.41, db=47.41, Lipid ID=LMFA06000070, METLIN ID=75348 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,10-undecadiynal","Ionization mode":"+","Mass":"162.104","Retention Time":"3.141","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(347.196, 2442.55)(180.1381, 4039.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000070"},{"Metabolite":"4,10-undecadiynal +1.316","Annotations":"4,10-undecadiynal [ C11 H14 O, overall=41.12, db=41.12, METLIN ID=36590 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,10-undecadiynal +1.316","Ionization mode":"+","Mass":"167.0619","Retention Time":"1.316","Score":"41.12","KEGG ID":"","MS1 Composite Spectrum":"(185.0948, 3590.74)(352.1608, 3030.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,12-dihydroxy-hexadecanoic acid","Annotations":"4,12-dihydroxy-hexadecanoic acid [ C16 H32 O4, overall=56.52, db=56.52, Lipid ID=LMFA01050189, METLIN ID=74567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,12-dihydroxy-hexadecanoic acid","Ionization mode":"+","Mass":"310.2112","Retention Time":"9.731","Score":"56.52","KEGG ID":"","MS1 Composite Spectrum":"(311.2184, 8542.72)(312.2186, 2314.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050189"},{"Metabolite":"4,12-dihydroxy-hexadecanoic acid -8.21","Annotations":"4,12-dihydroxy-hexadecanoic acid [ C16 H32 O4, overall=81.82, db=81.82, Lipid ID=LMFA01050189, METLIN ID=74567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,12-dihydroxy-hexadecanoic acid -8.21","Ionization mode":"-","Mass":"288.2293","Retention Time":"8.21","Score":"81.82","KEGG ID":"","MS1 Composite Spectrum":"(287.222, 4249.76)(288.2261, 869.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050189"},{"Metabolite":"4,4'-Diapolycopene","Annotations":"4,4'-Diapolycopene [ C30 H40, overall=57.42, db=57.42, Lipid ID=LMPR01070143, KEGG ID=C19797, METLIN ID=41398 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4'-Diapolycopene","Ionization mode":"-","Mass":"460.3322","Retention Time":"14.016","Score":"57.42","KEGG ID":"C19797","MS1 Composite Spectrum":"(459.325, 1475.29)(460.3272, 651.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40","Frequency":"1","HMP ID":"","LMP ID":"LMPR01070143"},{"Metabolite":"4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one","Annotations":"4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one [ C20 H28 F2 O2, overall=78.98, db=78.98, KEGG ID=C14910, METLIN ID=70412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one","Ionization mode":"-","Mass":"398.2264","Retention Time":"8.022","Score":"78.98","KEGG ID":"C14910","MS1 Composite Spectrum":"(397.2192, 2627.09)(398.2227, 759.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 F2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,4-Difluoropregn-5-ene-3,20-dione 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O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,4-Disubstituted cyclohexenone +5.009","Annotations":"4,4-Disubstituted cyclohexenone [ C19 H25 N O5, overall=80.71, db=80.71, KEGG ID=C12262, METLIN ID=69404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4-Disubstituted cyclohexenone +5.009","Ionization mode":"+","Mass":"364.2004","Retention Time":"5.009","Score":"80.71","KEGG ID":"C12262","MS1 Composite Spectrum":"(365.2077, 17219.94)(366.2097, 4191.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole","Annotations":"4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole [ C8 H Cl4 F3 N2, overall=56.67, db=56.67, CAS ID=2338-29-6, KEGG ID=C11322, METLIN ID=68989 ]","CAS Number":"2338-29-6","ChEBI ID":"","Compound Name":"4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole","Ionization mode":"-","Mass":"367.8904","Retention Time":"0.908","Score":"56.67","KEGG ID":"C11322","MS1 Composite Spectrum":"(366.8831, 4394.47)(367.8874, 810.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H Cl4 F3 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.624","Annotations":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=55.54, db=55.54, CAS ID=64603-91-4, KEGG ID=C13693, METLIN ID=69640 ]","CAS Number":"64603-91-4","ChEBI ID":"","Compound Name":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.624","Ionization mode":"+","Mass":"140.0591","Retention Time":"1.624","Score":"55.54","KEGG ID":"C13693","MS1 Composite Spectrum":"(303.1072, 1828.93)(158.0929, 10254.31)(159.0997, 1676.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol -1.042","Annotations":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=46.10, db=46.10, CAS ID=64603-91-4, KEGG ID=C13693, METLIN ID=69640 ]","CAS Number":"64603-91-4","ChEBI ID":"","Compound Name":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol -1.042","Ionization mode":"-","Mass":"140.0577","Retention Time":"1.042","Score":"46.1","KEGG ID":"C13693","MS1 Composite Spectrum":"(325.1118, 1403.99)(139.0508, 1672.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5-didemethylsimmondsin +0.936","Annotations":"4,5-didemethylsimmondsin [ C15 H23 N O8, overall=64.07, db=64.07, CAS ID=135074-86-1, METLIN ID=84952 ]","CAS Number":"135074-86-1","ChEBI ID":"","Compound Name":"4,5-didemethylsimmondsin +0.936","Ionization mode":"+","Mass":"362.1676","Retention Time":"0.936","Score":"64.07","KEGG ID":"","MS1 Composite Spectrum":"(363.1749, 12405.19)(364.1799, 2474.3)(365.183, 4087.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5-didemethylsimmondsin +1.398","Annotations":"4,5-didemethylsimmondsin [ C15 H23 N O8, overall=23.99, db=23.99, CAS ID=135074-86-1, METLIN ID=84952 ]","CAS Number":"135074-86-1","ChEBI ID":"","Compound Name":"4,5-didemethylsimmondsin +1.398","Ionization mode":"+","Mass":"345.1451","Retention Time":"1.398","Score":"23.99","KEGG ID":"","MS1 Composite Spectrum":"(346.1529, 3185.9)(363.1777, 1739.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5-didemethylsimmondsin +4.012","Annotations":"4,5-didemethylsimmondsin [ C15 H23 N O8, overall=37.60, db=37.60, CAS ID=135074-86-1, METLIN ID=84952 ]","CAS Number":"135074-86-1","ChEBI ID":"","Compound Name":"4,5-didemethylsimmondsin +4.012","Ionization mode":"+","Mass":"345.1431","Retention Time":"4.012","Score":"37.6","KEGG ID":"","MS1 Composite Spectrum":"(368.1335, 2075.91)(346.1496, 2054.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5-hexadienal +1.4","Annotations":"4,5-hexadienal [ C6 H8 O, overall=42.58, db=42.58, Lipid ID=LMFA06000007, METLIN ID=75296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,5-hexadienal +1.4","Ionization mode":"+","Mass":"96.058","Retention Time":"1.4","Score":"42.58","KEGG ID":"","MS1 Composite Spectrum":"(215.1051, 5747.14)(114.0918, 3739.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000007"},{"Metabolite":"4,5-hexadienal +4.335","Annotations":"4,5-hexadienal [ C6 H8 O, overall=86.44, db=86.44, Lipid ID=LMFA06000007, METLIN ID=75296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,5-hexadienal +4.335","Ionization mode":"+","Mass":"96.0575","Retention Time":"4.335","Score":"86.44","KEGG ID":"","MS1 Composite Spectrum":"(215.1035, 8232.02)(114.0913, 94736.08)(115.094, 8360.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000007"},{"Metabolite":"4,6,11-hexadecatrienal","Annotations":"4,6,11-hexadecatrienal [ C16 H26 O, overall=80.95, db=80.95, Lipid ID=LMFA06000096, METLIN ID=75371 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,6,11-hexadecatrienal","Ionization mode":"+","Mass":"256.1796","Retention Time":"4.731","Score":"80.95","KEGG ID":"","MS1 Composite Spectrum":"(257.1869, 8500.94)(258.1889, 1508.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000096"},{"Metabolite":"4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside -3.26","Annotations":"4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside [ C25 H30 O11, overall=34.48, db=34.48, Lipid ID=LMPK12120280, METLIN ID=52083 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside -3.26","Ionization mode":"-","Mass":"552.1807","Retention Time":"3.26","Score":"34.48","KEGG ID":"","MS1 Composite Spectrum":"(551.1735, 3206.57)(552.1747, 1444.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O11","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120280"},{"Metabolite":"4,7,10,13,16-Docosapentaynoic acid","Annotations":"4,7,10,13,16-Docosapentaynoic acid [ C22 H24 O2, overall=65.32, db=65.32, Lipid ID=LMFA01030678, METLIN ID=74279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7,10,13,16-Docosapentaynoic acid","Ionization mode":"+","Mass":"342.1589","Retention Time":"6.173","Score":"65.32","KEGG ID":"","MS1 Composite Spectrum":"(343.1662, 2736.24)(344.1694, 1024.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030678"},{"Metabolite":"4,7,10,13,16-Docosapentaynoic acid +5.203","Annotations":"4,7,10,13,16-Docosapentaynoic acid [ C22 H24 O2, overall=52.59, db=52.59, Lipid ID=LMFA01030678, METLIN ID=74279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7,10,13,16-Docosapentaynoic acid +5.203","Ionization mode":"+","Mass":"320.1755","Retention Time":"5.203","Score":"52.59","KEGG ID":"","MS1 Composite Spectrum":"(343.1655, 5544.55)(344.1675, 2250.55)(321.18, 1865.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030678"},{"Metabolite":"4,7-dioxo-octanoic acid +2.989","Annotations":"4,7-dioxo-octanoic acid [ C8 H12 O4, overall=39.05, db=39.05, Lipid ID=LMFA01060156, METLIN ID=74790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7-dioxo-octanoic acid +2.989","Ionization mode":"+","Mass":"172.0745","Retention Time":"2.989","Score":"39.05","KEGG ID":"","MS1 Composite Spectrum":"(195.0641, 2584.12)(173.081, 2015.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060156"},{"Metabolite":"4,7-dioxo-octanoic acid +3.272","Annotations":"4,7-dioxo-octanoic acid [ C8 H12 O4, overall=44.15, db=44.15, Lipid ID=LMFA01060156, METLIN ID=74790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7-dioxo-octanoic acid +3.272","Ionization mode":"+","Mass":"172.0744","Retention Time":"3.272","Score":"44.15","KEGG ID":"","MS1 Composite Spectrum":"(173.0822, 1646.81)(190.1082, 4775.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060156"},{"Metabolite":"4,7-dioxo-octanoic acid +3.985","Annotations":"4,7-dioxo-octanoic acid [ C8 H12 O4, overall=43.73, db=43.73, Lipid ID=LMFA01060156, METLIN ID=74790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7-dioxo-octanoic acid +3.985","Ionization mode":"+","Mass":"172.0746","Retention Time":"3.985","Score":"43.73","KEGG ID":"","MS1 Composite Spectrum":"(173.0817, 4852.06)(190.1094, 1904.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060156"},{"Metabolite":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.399","Annotations":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=83.70, db=83.70, CAS ID=219583-10-5, METLIN ID=3057 ]","CAS Number":"219583-10-5","ChEBI ID":"","Compound Name":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.399","Ionization mode":"+","Mass":"458.2004","Retention Time":"3.399","Score":"83.7","KEGG ID":"","MS1 Composite Spectrum":"(481.1897, 259616.28)(482.1927, 53499.72)(483.1979, 13926.25)(484.2015, 2513.84)(939.3882, 10928.85)(940.3926, 4055.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.744","Annotations":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=61.11, db=61.11, CAS ID=219583-10-5, METLIN ID=3057 ]","CAS Number":"219583-10-5","ChEBI ID":"","Compound Name":"4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.744","Ionization mode":"+","Mass":"480.181","Retention Time":"3.744","Score":"61.11","KEGG ID":"","MS1 Composite Spectrum":"(481.1883, 8678.88)(482.1922, 2848.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B","Annotations":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B [ C27 H27 N3 O6 S, overall=45.27, db=45.27, CAS ID=219583-05-8, METLIN ID=3060 ]","CAS Number":"219583-05-8","ChEBI ID":"","Compound Name":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B","Ionization mode":"-","Mass":"567.1707","Retention Time":"8.34","Score":"45.27","KEGG ID":"","MS1 Composite Spectrum":"(566.1634, 2265.87)(567.1661, 1184.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H27 N3 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol","Annotations":"4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol [ C19 H24 O, overall=42.75, db=42.75, KEGG ID=C15217, METLIN ID=70702 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol","Ionization mode":"+","Mass":"290.1675","Retention Time":"4.949","Score":"42.75","KEGG ID":"C15217","MS1 Composite Spectrum":"(291.1748, 3895.47)(292.1755, 1438.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"403.7279@5.936","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"403.7279@5.936","Ionization mode":"+","Mass":"403.7279","Retention Time":"5.936","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(404.7362, 1235.25)(421.7617, 129002.18)(422.7643, 8949.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"406.7512@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"406.7512@0.893","Ionization mode":"+","Mass":"406.7512","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(424.7828, 2348.52)(814.5122, 5110.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"407.7611@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"407.7611@0.893","Ionization mode":"+","Mass":"407.7611","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(408.7692, 10191.43)(816.5241, 3418.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"409.7269@0.885","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"409.7269@0.885","Ionization mode":"-","Mass":"409.7269","Retention Time":"0.885","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(818.4411, 3588.18)(408.7214, 2392.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"411.7486@0.887","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"411.7486@0.887","Ionization mode":"-","Mass":"411.7486","Retention Time":"0.887","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(410.7385, 6670.84)(470.7644, 10189.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"411.8664@0.915","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"411.8664@0.915","Ionization mode":"+","Mass":"411.8664","Retention 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Time":"3.019","Score":"67.86","KEGG ID":"","MS1 Composite Spectrum":"(168.066, 7327.41)(169.0657, 1266.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Aminomethylindole +3.87","Annotations":"4-Aminomethylindole [ C9 H9 N2, overall=41.90, db=41.90, CAS ID=3468-18-6, METLIN ID=44973 ]","CAS Number":"3468-18-6","ChEBI ID":"","Compound Name":"4-Aminomethylindole +3.87","Ionization mode":"+","Mass":"167.0595","Retention Time":"3.87","Score":"41.9","KEGG ID":"","MS1 Composite Spectrum":"(168.0668, 2751.79)(335.1262, 1448.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Aminostilbene","Annotations":"4-Aminostilbene [ C14 H13 N, overall=58.27, db=58.27, CAS ID=834-24-2, METLIN ID=509 ]","CAS Number":"834-24-2","ChEBI ID":"","Compound Name":"4-Aminostilbene","Ionization mode":"+","Mass":"195.1061","Retention Time":"3.213","Score":"58.27","KEGG ID":"","MS1 Composite Spectrum":"(218.0953, 6672.91)(219.0907, 1814.88)(413.2024, 1531.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone","Annotations":"4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone [ C26 H26 O7, overall=63.14, db=63.14, KEGG ID=C15080, METLIN ID=70573 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone","Ionization mode":"+","Mass":"467.1913","Retention Time":"3.594","Score":"63.14","KEGG ID":"C15080","MS1 Composite Spectrum":"(468.1985, 8125.21)(469.2034, 2251.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol","Annotations":"4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol [ C15 H14 Cl N, overall=43.58, db=43.58, KEGG ID=C15045, METLIN ID=70539 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol","Ionization mode":"-","Mass":"261.0924","Retention Time":"0.948","Score":"43.58","KEGG ID":"C15045","MS1 Composite Spectrum":"(260.0868, 1797.6)(242.0732, 2043.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 Cl N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Chlorotestosterone","Annotations":"4-Chlorotestosterone [ C19 H27 Cl O2, overall=48.07, db=48.07, Lipid ID=LMST02020019, METLIN ID=41843 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Chlorotestosterone","Ionization mode":"+","Mass":"339.1946","Retention Time":"3.138","Score":"48.07","KEGG ID":"","MS1 Composite Spectrum":"(340.2019, 3302.32)(341.2132, 1642.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H27 Cl O2","Frequency":"1","HMP ID":"","LMP ID":"LMST02020019"},{"Metabolite":"4-Coumaryl alcohol","Annotations":"4-Coumaryl alcohol [ C9 H10 O2, overall=47.23, db=47.23, CAS ID=1076-38-6, KEGG ID=C02646, METLIN ID=6971, HMP ID=HMDB03654 ]","CAS Number":"1076-38-6","ChEBI ID":"","Compound Name":"4-Coumaryl alcohol","Ionization mode":"+","Mass":"150.0681","Retention Time":"4.426","Score":"47.23","KEGG ID":"C02646","MS1 Composite Spectrum":"(133.0653, 1745.88)(151.0751, 3852.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O2","Frequency":"1","HMP ID":"HMDB03654","LMP ID":""},{"Metabolite":"4-Dedimethylamino-4-oxo-anhydrotetracycline","Annotations":"4-Dedimethylamino-4-oxo-anhydrotetracycline [ C20 H15 N O8, overall=70.18, db=70.18, Lipid ID=LMPK07000007, KEGG ID=C06627, METLIN ID=41028 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dedimethylamino-4-oxo-anhydrotetracycline","Ionization mode":"-","Mass":"397.082","Retention Time":"4.316","Score":"70.18","KEGG ID":"C06627","MS1 Composite Spectrum":"(396.0747, 3836.31)(397.0769, 966.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H15 N O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK07000007"},{"Metabolite":"4-Dedimethylamino-4-oxo-anhydrotetracycline -4.397","Annotations":"4-Dedimethylamino-4-oxo-anhydrotetracycline [ C20 H15 N O8, overall=53.75, db=53.75, Lipid ID=LMPK07000007, KEGG ID=C06627, METLIN ID=41028 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dedimethylamino-4-oxo-anhydrotetracycline -4.397","Ionization mode":"-","Mass":"397.0814","Retention Time":"4.397","Score":"53.75","KEGG ID":"C06627","MS1 Composite Spectrum":"(396.0741, 2406.42)(397.0786, 897.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H15 N O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK07000007"},{"Metabolite":"4-Dimethylamino-L-phenylalanine +1.715","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=59.80, db=59.80, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +1.715","Ionization mode":"+","Mass":"208.1217","Retention Time":"1.715","Score":"59.8","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1289, 8424.34)(210.1289, 2041.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +2.431","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=78.65, db=78.65, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +2.431","Ionization mode":"+","Mass":"208.1217","Retention Time":"2.431","Score":"78.65","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.129, 16372.16)(210.1328, 2873.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +3.434","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=53.31, db=53.31, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +3.434","Ionization mode":"+","Mass":"208.1222","Retention Time":"3.434","Score":"53.31","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1295, 7864.98)(210.1284, 2276.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4E,9Z-Tetradecadienal +3.109","Annotations":"4E,9Z-Tetradecadienal [ C14 H24 O, overall=77.37, db=77.37, Lipid ID=LMFA06000174, METLIN ID=46464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4E,9Z-Tetradecadienal +3.109","Ionization mode":"+","Mass":"230.1634","Retention Time":"3.109","Score":"77.37","KEGG ID":"","MS1 Composite Spectrum":"(231.1707, 9420.95)(232.1744, 1799.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000174"},{"Metabolite":"4E-Tridecenyl acetate -12.365","Annotations":"4E-Tridecenyl acetate [ C15 H28 O2, overall=46.33, db=46.33, Lipid ID=LMFA05000313, METLIN ID=46264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4E-Tridecenyl acetate -12.365","Ionization mode":"-","Mass":"240.2086","Retention Time":"12.365","Score":"46.33","KEGG ID":"","MS1 Composite Spectrum":"(239.2011, 1951.22)(299.2229, 1088.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000313"},{"Metabolite":"4-Formylsalicylic acid +1.135","Annotations":"4-Formylsalicylic acid [ C8 H6 O4, overall=35.79, db=35.79, CAS ID=51572-88-4, KEGG ID=C14100, METLIN ID=69795 ]","CAS Number":"51572-88-4","ChEBI ID":"","Compound Name":"4-Formylsalicylic acid +1.135","Ionization mode":"+","Mass":"166.0285","Retention Time":"1.135","Score":"35.79","KEGG ID":"C14100","MS1 Composite Spectrum":"(184.062, 3589.18)(333.0658, 1524.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Guanidino-1-butanol +1.015","Annotations":"4-Guanidino-1-butanol [ C5 H13 N3 O, overall=94.17, db=94.17, KEGG ID=C17146, METLIN ID=71589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Guanidino-1-butanol +1.015","Ionization mode":"+","Mass":"131.1059","Retention Time":"1.015","Score":"94.17","KEGG ID":"C17146","MS1 Composite Spectrum":"(132.1132, 133599.75)(133.1164, 9463.13)(134.117, 5382.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol +13.286","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=48.44, db=48.44, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +13.286","Ionization mode":"+","Mass":"225.1744","Retention Time":"13.286","Score":"48.44","KEGG ID":"C14236","MS1 Composite Spectrum":"(226.1816, 4494.54)(227.1772, 1715.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol +5.183","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=71.16, db=71.16, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +5.183","Ionization mode":"+","Mass":"225.1737","Retention Time":"5.183","Score":"71.16","KEGG ID":"C14236","MS1 Composite Spectrum":"(226.181, 11653.42)(227.1842, 2671.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol +9.58","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=68.74, db=68.74, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +9.58","Ionization mode":"+","Mass":"208.1468","Retention Time":"9.58","Score":"68.74","KEGG ID":"C14236","MS1 Composite Spectrum":"(209.154, 7679.23)(210.1589, 1730.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-heptynoic acid","Annotations":"4-heptynoic acid [ C7 H10 O2, overall=47.23, db=47.23, METLIN ID=35143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-heptynoic acid","Ionization mode":"+","Mass":"144.0792","Retention Time":"4.148","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(127.0756, 4131.29)(145.0869, 3794.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-hydroperoxy 2-Nonenal","Annotations":"4-hydroperoxy 2-Nonenal [ C9 H16 O3, overall=61.36, db=61.36, CAS ID=7439-43-2, METLIN ID=44823 ]","CAS Number":"7439-43-2","ChEBI ID":"","Compound Name":"4-hydroperoxy 2-Nonenal","Ionization mode":"-","Mass":"172.11","Retention Time":"7.775","Score":"61.36","KEGG ID":"","MS1 Composite Spectrum":"(171.1027, 3052.29)(172.1061, 830.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-hydroxy-2-oxo-Heptanedioic acid","Annotations":"4-hydroxy-2-oxo-Heptanedioic acid [ C7 H10 O6, overall=26.29, db=26.29, Lipid ID=LMFA01170052, METLIN ID=74924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-hydroxy-2-oxo-Heptanedioic acid","Ionization mode":"-","Mass":"190.0455","Retention Time":"1.015","Score":"26.29","KEGG ID":"","MS1 Composite Spectrum":"(379.0839, 1386.52)(189.0381, 1757.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170052"},{"Metabolite":"4-hydroxy-2-oxo-Heptanedioic acid -1.386","Annotations":"4-hydroxy-2-oxo-Heptanedioic acid [ C7 H10 O6, overall=47.61, db=47.61, Lipid ID=LMFA01170052, METLIN ID=74924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-hydroxy-2-oxo-Heptanedioic acid -1.386","Ionization mode":"-","Mass":"190.0467","Retention Time":"1.386","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(189.0405, 2965.56)(249.0592, 2360.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170052"},{"Metabolite":"4-Hydroxy-2-quinolone","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=47.56, db=47.56, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone","Ionization mode":"-","Mass":"161.0478","Retention Time":"3.455","Score":"47.56","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.0405, 2805.06)(206.0462, 1038.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone +3.684","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=85.35, db=85.35, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone +3.684","Ionization mode":"+","Mass":"161.0482","Retention Time":"3.684","Score":"85.35","KEGG ID":"C16716","MS1 Composite Spectrum":"(162.0555, 55050.33)(163.0591, 5862.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-3-nitrosobenzamide","Annotations":"4-Hydroxy-3-nitrosobenzamide [ C7 H6 N2 O3, overall=45.11, db=45.11, KEGG ID=C12114, METLIN ID=69313 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxy-3-nitrosobenzamide","Ionization mode":"+","Mass":"166.0385","Retention Time":"3.505","Score":"45.11","KEGG ID":"C12114","MS1 Composite Spectrum":"(189.028, 2118.69)(167.0458, 15045.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-6-methylpretetramide","Annotations":"4-Hydroxy-6-methylpretetramide [ C20 H15 N O7, overall=68.85, db=68.85, CAS ID=, KEGG ID=C06628, METLIN ID=63774 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxy-6-methylpretetramide","Ionization mode":"-","Mass":"381.0872","Retention Time":"5.134","Score":"68.85","KEGG ID":"C06628","MS1 Composite Spectrum":"(380.08, 4134.78)(381.0826, 773.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H15 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyethinylestradiol +5.04","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=46.99, db=46.99, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol +5.04","Ionization mode":"+","Mass":"312.1725","Retention Time":"5.04","Score":"46.99","KEGG ID":"","MS1 Composite Spectrum":"(335.1622, 2843.17)(313.179, 2806.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-N-desmethyltamoxifen","Annotations":"4-Hydroxy-N-desmethyltamoxifen [ C25 H27 N O2, overall=58.90, db=58.90, CAS ID=112093-28-4, KEGG ID=C16547, METLIN ID=71233 ]","CAS Number":"112093-28-4","ChEBI ID":"","Compound Name":"4-Hydroxy-N-desmethyltamoxifen","Ionization mode":"+","Mass":"373.2023","Retention Time":"7.71","Score":"58.9","KEGG ID":"C16547","MS1 Composite Spectrum":"(374.2096, 4145.85)(375.2109, 1421.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyoxprenolol glucuronide","Annotations":"4-Hydroxyoxprenolol glucuronide [ C21 H31 N O10, overall=43.83, db=43.83, CAS ID=, METLIN ID=1683 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxyoxprenolol glucuronide","Ionization mode":"+","Mass":"457.1938","Retention Time":"3.428","Score":"43.83","KEGG ID":"","MS1 Composite Spectrum":"(458.2011, 3557.34)(459.2082, 1671.58)(460.194, 1193.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxypenbutolol glucuronide","Annotations":"4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=91.56, db=91.56, CAS ID=112174-10-4, METLIN ID=1724 ]","CAS Number":"112174-10-4","ChEBI ID":"","Compound Name":"4'-Hydroxypenbutolol glucuronide","Ionization mode":"-","Mass":"543.2658","Retention Time":"6.807","Score":"91.56","KEGG ID":"","MS1 Composite Spectrum":"(542.2586, 21695.95)(543.2628, 6392.31)(544.2636, 1460.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxypenbutolol glucuronide -6.903","Annotations":"4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=95.54, db=95.54, CAS ID=112174-10-4, METLIN ID=1724 ]","CAS Number":"112174-10-4","ChEBI ID":"","Compound Name":"4'-Hydroxypenbutolol glucuronide -6.903","Ionization mode":"-","Mass":"543.2664","Retention Time":"6.903","Score":"95.54","KEGG ID":"","MS1 Composite Spectrum":"(542.2592, 83615.23)(543.2625, 24783.64)(544.2656, 5661.76)(545.2685, 784.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxypenbutolol glucuronide -7.285","Annotations":"4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=71.50, db=71.50, CAS ID=112174-10-4, METLIN ID=1724 ]","CAS Number":"112174-10-4","ChEBI ID":"","Compound Name":"4'-Hydroxypenbutolol glucuronide -7.285","Ionization mode":"-","Mass":"543.2661","Retention Time":"7.285","Score":"71.5","KEGG ID":"","MS1 Composite Spectrum":"(542.2588, 6503.0)(543.2634, 1946.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxytrimethoprim +3.046","Annotations":"4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=80.18, db=80.18, CAS ID=21253-58-7, METLIN ID=2962 ]","CAS Number":"21253-58-7","ChEBI ID":"","Compound Name":"4'-Hydroxytrimethoprim +3.046","Ionization mode":"+","Mass":"293.1478","Retention Time":"3.046","Score":"80.18","KEGG ID":"","MS1 Composite Spectrum":"(294.1551, 11821.18)(295.157, 2173.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxytrimethoprim +3.136","Annotations":"4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=83.47, db=83.47, CAS ID=21253-58-7, METLIN ID=2962 ]","CAS Number":"21253-58-7","ChEBI ID":"","Compound Name":"4'-Hydroxytrimethoprim +3.136","Ionization mode":"+","Mass":"293.1478","Retention Time":"3.136","Score":"83.47","KEGG ID":"","MS1 Composite Spectrum":"(294.1551, 10098.27)(295.1584, 1591.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxytrimethoprim +7.993","Annotations":"4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=82.28, db=82.28, CAS ID=21253-58-7, METLIN ID=2962 ]","CAS Number":"21253-58-7","ChEBI ID":"","Compound Name":"4'-Hydroxytrimethoprim +7.993","Ionization mode":"+","Mass":"276.122","Retention Time":"7.993","Score":"82.28","KEGG ID":"","MS1 Composite Spectrum":"(277.1293, 10497.67)(278.1338, 1850.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Isopropylbenzoic acid +1.4","Annotations":"4-Isopropylbenzoic acid [ C10 H12 O2, overall=27.87, db=27.87, CAS ID=536-66-3, KEGG ID=C06578, METLIN ID=44724 ]","CAS Number":"536-66-3","ChEBI ID":"","Compound Name":"4-Isopropylbenzoic acid +1.4","Ionization mode":"+","Mass":"164.0827","Retention Time":"1.4","Score":"27.87","KEGG ID":"C06578","MS1 Composite Spectrum":"(182.1165, 5390.79)(329.1726, 8643.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Isopropylbenzoic acid +11.291","Annotations":"4-Isopropylbenzoic acid [ C10 H12 O2, overall=67.77, db=67.77, CAS ID=536-66-3, KEGG ID=C06578, METLIN ID=44724 ]","CAS Number":"536-66-3","ChEBI ID":"","Compound Name":"4-Isopropylbenzoic acid +11.291","Ionization mode":"+","Mass":"164.0845","Retention Time":"11.291","Score":"67.77","KEGG ID":"C06578","MS1 Composite Spectrum":"(165.0918, 5745.67)(166.0932, 1069.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Ketoretinoic acid glucuronide","Annotations":"4-Ketoretinoic acid glucuronide [ C26 H34 O9, overall=71.37, db=71.37, CAS ID=129518-39-4, METLIN ID=2283 ]","CAS Number":"129518-39-4","ChEBI ID":"","Compound Name":"4-Ketoretinoic acid glucuronide","Ionization mode":"-","Mass":"490.2185","Retention Time":"5.263","Score":"71.37","KEGG ID":"","MS1 Composite Spectrum":"(489.2112, 2841.79)(490.2155, 903.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methoxytyramine +1.686","Annotations":"4-Methoxytyramine [ C9 H13 N O2, overall=58.31, db=58.31, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ]","CAS Number":"3213-30-7","ChEBI ID":"","Compound Name":"4-Methoxytyramine +1.686","Ionization mode":"+","Mass":"167.0958","Retention Time":"1.686","Score":"58.31","KEGG ID":"","MS1 Composite Spectrum":"(168.103, 7832.31)(169.1017, 1649.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"1","HMP ID":"HMDB12162","LMP ID":""},{"Metabolite":"4-Methoxytyramine +2.844","Annotations":"4-Methoxytyramine [ C9 H13 N O2, overall=78.62, db=78.62, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ]","CAS Number":"3213-30-7","ChEBI ID":"","Compound Name":"4-Methoxytyramine +2.844","Ionization mode":"+","Mass":"167.095","Retention Time":"2.844","Score":"78.62","KEGG ID":"","MS1 Composite Spectrum":"(168.1023, 7229.91)(169.1058, 1135.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"1","HMP ID":"HMDB12162","LMP ID":""},{"Metabolite":"4-Methyl-3-oxoadipate","Annotations":"4-Methyl-3-oxoadipate [ C7 H10 O5, overall=47.29, db=47.29, KEGG ID=C18312, METLIN ID=72148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methyl-3-oxoadipate","Ionization mode":"-","Mass":"174.0524","Retention Time":"3.414","Score":"47.29","KEGG ID":"C18312","MS1 Composite Spectrum":"(347.0924, 773.75)(173.0453, 4729.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methyl-3-oxoadipate-enol-lactone","Annotations":"4-Methyl-3-oxoadipate-enol-lactone [ C7 H8 O4, overall=47.43, db=47.43, KEGG ID=C18311, METLIN ID=72147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methyl-3-oxoadipate-enol-lactone","Ionization mode":"-","Mass":"156.0424","Retention Time":"1.22","Score":"47.43","KEGG ID":"C18311","MS1 Composite Spectrum":"(155.0348, 2527.5)(215.0566, 1333.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methyl-5-thiazoleethanol","Annotations":"4-Methyl-5-thiazoleethanol [ C6 H9 N O S, overall=98.62, db=98.62, CAS ID=137-00-8, KEGG ID=C04294, METLIN ID=1873 ]","CAS Number":"137-00-8","ChEBI ID":"","Compound Name":"4-Methyl-5-thiazoleethanol","Ionization mode":"+","Mass":"143.0408","Retention Time":"3.92","Score":"98.62","KEGG ID":"C04294","MS1 Composite Spectrum":"(144.0481, 34231.16)(145.0511, 2774.47)(146.0456, 1748.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylburimamide","Annotations":"4-Methylburimamide [ C10 H18 N4 S, overall=40.26, db=40.26, KEGG ID=C11801, METLIN ID=69230 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methylburimamide","Ionization mode":"+","Mass":"226.1228","Retention Time":"6.578","Score":"40.26","KEGG ID":"C11801","MS1 Composite Spectrum":"(249.1131, 3437.14)(227.1278, 2036.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylhistamine +3.425","Annotations":"4-Methylhistamine [ C6 H11 N3, overall=67.61, db=67.61, CAS ID=36507-31-0, KEGG ID=C17929, METLIN ID=71951 ]","CAS Number":"36507-31-0","ChEBI ID":"","Compound Name":"4-Methylhistamine +3.425","Ionization mode":"+","Mass":"125.0939","Retention Time":"3.425","Score":"67.61","KEGG ID":"C17929","MS1 Composite Spectrum":"(126.1012, 213574.64)(127.104, 5078.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylthiobutyl-desulfoglucosinolate","Annotations":"4-Methylthiobutyl-desulfoglucosinolate [ C12 H23 N O6 S2, overall=52.83, db=52.83, CAS ID=, KEGG ID=C17248, METLIN ID=64514 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methylthiobutyl-desulfoglucosinolate","Ionization mode":"-","Mass":"387.1003","Retention Time":"1.283","Score":"52.83","KEGG ID":"C17248","MS1 Composite Spectrum":"(386.093, 4098.59)(387.0958, 942.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylumbelliferyl heptanoate","Annotations":"4-Methylumbelliferyl heptanoate [ C17 H20 O4, overall=78.59, db=78.59, CAS ID=18319-92-1, METLIN ID=34517 ]","CAS Number":"18319-92-1","ChEBI ID":"","Compound Name":"4-Methylumbelliferyl heptanoate","Ionization mode":"-","Mass":"334.1404","Retention Time":"5.234","Score":"78.59","KEGG ID":"","MS1 Composite Spectrum":"(333.1331, 14523.56)(334.1365, 3102.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-n-Hexylphenol","Annotations":"4-n-Hexylphenol [ C12 H18 O, overall=70.06, db=70.06, CAS ID=2446-69-7, KEGG ID=C14465, METLIN ID=70082 ]","CAS Number":"2446-69-7","ChEBI ID":"","Compound Name":"4-n-Hexylphenol","Ionization mode":"+","Mass":"200.1168","Retention Time":"3.162","Score":"70.06","KEGG ID":"C14465","MS1 Composite Spectrum":"(201.124, 7272.53)(202.1344, 1376.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Nitrophenol-alpha-D-galactopyranoside","Annotations":"4-Nitrophenol-alpha-D-galactopyranoside [ C12 H15 N O8, overall=56.55, db=56.55, KEGG ID=C04452, METLIN ID=66185 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Nitrophenol-alpha-D-galactopyranoside","Ionization mode":"-","Mass":"301.08","Retention Time":"1.352","Score":"56.55","KEGG ID":"C04452","MS1 Composite Spectrum":"(300.0728, 5543.54)(301.073, 1539.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-O-alpha-Cadinylangolensin +6.713","Annotations":"4-O-alpha-Cadinylangolensin [ C31 H40 O4, overall=49.56, db=49.56, Lipid ID=LMPK12160053, METLIN ID=53226 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-O-alpha-Cadinylangolensin +6.713","Ionization mode":"+","Mass":"459.2679","Retention Time":"6.713","Score":"49.56","KEGG ID":"","MS1 Composite Spectrum":"(477.302, 12202.38)(478.2986, 1850.68)(936.5624, 1391.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H40 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12160053"},{"Metabolite":"4-O-alpha-Cadinylangolensin +6.792","Annotations":"4-O-alpha-Cadinylangolensin [ C31 H40 O4, overall=51.12, db=51.12, Lipid ID=LMPK12160053, METLIN ID=53226 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-O-alpha-Cadinylangolensin +6.792","Ionization mode":"+","Mass":"459.2675","Retention Time":"6.792","Score":"51.12","KEGG ID":"","MS1 Composite Spectrum":"(477.3014, 14347.35)(478.3004, 1956.03)(936.5668, 1918.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H40 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12160053"},{"Metabolite":"4-octenal","Annotations":"4-octenal [ C8 H14 O, overall=47.57, db=47.57, Lipid ID=LMFA06000031, METLIN ID=36551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-octenal","Ionization mode":"+","Mass":"126.1043","Retention Time":"7.883","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(127.1111, 1606.65)(144.1382, 3731.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000031"},{"Metabolite":"4-octenal +12.917","Annotations":"4-octenal [ C8 H14 O, overall=47.19, db=47.19, Lipid ID=LMFA06000031, METLIN ID=36551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-octenal +12.917","Ionization mode":"+","Mass":"126.1042","Retention Time":"12.917","Score":"47.19","KEGG ID":"","MS1 Composite Spectrum":"(127.112, 3202.93)(144.1368, 1219.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000031"},{"Metabolite":"4-octenal +8.355","Annotations":"4-octenal [ C8 H14 O, overall=47.46, db=47.46, Lipid ID=LMFA06000031, METLIN ID=36551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-octenal +8.355","Ionization mode":"+","Mass":"126.1046","Retention Time":"8.355","Score":"47.46","KEGG ID":"","MS1 Composite Spectrum":"(275.1994, 1266.9)(127.1119, 2850.63)(253.2158, 1683.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000031"},{"Metabolite":"4-octenal +8.872","Annotations":"4-octenal [ C8 H14 O, overall=69.28, db=69.28, Lipid ID=LMFA06000031, METLIN ID=36551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-octenal +8.872","Ionization mode":"+","Mass":"126.1046","Retention Time":"8.872","Score":"69.28","KEGG ID":"","MS1 Composite Spectrum":"(109.1015, 3776.01)(127.1119, 6697.33)(128.115, 1250.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000031"},{"Metabolite":"4-octenal -6.196","Annotations":"4-octenal [ C8 H14 O, overall=47.62, db=47.62, Lipid ID=LMFA06000031, METLIN ID=36551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-octenal -6.196","Ionization mode":"-","Mass":"144.1151","Retention Time":"6.196","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(143.1082, 644.79)(125.0972, 3369.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000031"},{"Metabolite":"4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside)","Annotations":"4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside) [ C31 H30 O13, overall=66.72, db=66.72, Lipid ID=LMPK12140617, METLIN ID=53094 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside)","Ionization mode":"-","Mass":"610.1709","Retention Time":"5.692","Score":"66.72","KEGG ID":"","MS1 Composite Spectrum":"(609.1637, 3726.91)(610.1663, 1286.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H30 O13","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140617"},{"Metabolite":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.966","Annotations":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=61.85, db=61.85, Lipid ID=LMPK12050012, METLIN ID=47535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.966","Ionization mode":"-","Mass":"690.2335","Retention Time":"6.966","Score":"61.85","KEGG ID":"","MS1 Composite Spectrum":"(689.2262, 7523.59)(690.2298, 3164.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H36 O11","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050012"},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone +5.051","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=50.56, db=50.56, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ]","CAS Number":"76014-80-7","ChEBI ID":"","Compound Name":"4-Oxo-1-(3-pyridyl)-1-butanone +5.051","Ionization mode":"+","Mass":"141.0816","Retention Time":"5.051","Score":"50.56","KEGG ID":"C19567","MS1 Composite Spectrum":"(164.0715, 6495.58)(165.0687, 1836.56)(305.1503, 3712.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone +5.807","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=49.43, db=49.43, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ]","CAS Number":"76014-80-7","ChEBI ID":"","Compound Name":"4-Oxo-1-(3-pyridyl)-1-butanone +5.807","Ionization mode":"+","Mass":"163.0638","Retention Time":"5.807","Score":"49.43","KEGG ID":"C19567","MS1 Composite Spectrum":"(164.0711, 18953.71)(165.0818, 3571.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone -3.669","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=87.24, db=87.24, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ]","CAS Number":"76014-80-7","ChEBI ID":"","Compound Name":"4-Oxo-1-(3-pyridyl)-1-butanone -3.669","Ionization mode":"-","Mass":"163.0632","Retention Time":"3.669","Score":"87.24","KEGG ID":"C19567","MS1 Composite Spectrum":"(162.0559, 35260.92)(163.0593, 3928.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone -5.493","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=87.42, db=87.42, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ]","CAS Number":"76014-80-7","ChEBI ID":"","Compound Name":"4-Oxo-1-(3-pyridyl)-1-butanone -5.493","Ionization mode":"-","Mass":"163.0632","Retention Time":"5.493","Score":"87.42","KEGG ID":"C19567","MS1 Composite Spectrum":"(162.0559, 20701.21)(163.0588, 2153.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxovalproic acid","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=47.43, db=47.43, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid","Ionization mode":"+","Mass":"158.0943","Retention Time":"1.239","Score":"47.43","KEGG ID":"C16655","MS1 Composite Spectrum":"(339.1757, 1505.19)(176.1283, 9081.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Pentenoic acid, 3-oxo- +1.254","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=46.17, db=46.17, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo- +1.254","Ionization mode":"+","Mass":"114.0315","Retention Time":"1.254","Score":"46.17","KEGG ID":"","MS1 Composite Spectrum":"(132.0655, 1898.6)(229.0702, 3670.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Pentenoic acid, 3-oxo- +3.213","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=47.61, db=47.61, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo- +3.213","Ionization mode":"+","Mass":"114.032","Retention Time":"3.213","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(115.039, 2529.58)(246.1, 1224.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Pentenoic acid, 3-oxo- -1.611","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=47.52, db=47.52, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo- -1.611","Ionization mode":"-","Mass":"114.0317","Retention Time":"1.611","Score":"47.52","KEGG ID":"","MS1 Composite Spectrum":"(287.0777, 1596.58)(113.0243, 2166.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Phenethylphenol","Annotations":"4-Phenethylphenol [ C14 H14 O, overall=47.60, db=47.60, CAS ID=6335-83-7, KEGG ID=C14340, METLIN ID=69978 ]","CAS Number":"6335-83-7","ChEBI ID":"","Compound Name":"4-Phenethylphenol","Ionization mode":"+","Mass":"198.1041","Retention Time":"1.614","Score":"47.6","KEGG ID":"C14340","MS1 Composite Spectrum":"(181.0988, 1617.78)(199.1118, 3626.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Phenethylphenol +1.399","Annotations":"4-Phenethylphenol [ C14 H14 O, overall=32.02, db=32.02, CAS ID=6335-83-7, KEGG ID=C14340, METLIN ID=69978 ]","CAS Number":"6335-83-7","ChEBI ID":"","Compound Name":"4-Phenethylphenol +1.399","Ionization mode":"+","Mass":"198.1067","Retention Time":"1.399","Score":"32.02","KEGG ID":"C14340","MS1 Composite Spectrum":"(221.0984, 1559.73)(199.1137, 7840.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-PIOL +1.1","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=44.66, db=44.66, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ]","CAS Number":"132033-91-1","ChEBI ID":"","Compound Name":"4-PIOL +1.1","Ionization mode":"+","Mass":"186.1009","Retention Time":"1.1","Score":"44.66","KEGG ID":"C13710","MS1 Composite Spectrum":"(169.0979, 3395.27)(187.1073, 1797.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-PIOL +3.862","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=43.77, db=43.77, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ]","CAS Number":"132033-91-1","ChEBI ID":"","Compound Name":"4-PIOL +3.862","Ionization mode":"+","Mass":"168.089","Retention Time":"3.862","Score":"43.77","KEGG ID":"C13710","MS1 Composite Spectrum":"(169.0963, 19467.42)(337.1851, 12352.57)(338.1884, 2552.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Prenyldihydropinosylvin","Annotations":"4-Prenyldihydropinosylvin [ C19 H22 O2, overall=59.59, db=59.59, Lipid ID=LMPK13090041, KEGG ID=C10281, METLIN ID=53268 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Prenyldihydropinosylvin","Ionization mode":"+","Mass":"304.1436","Retention Time":"5.43","Score":"59.59","KEGG ID":"C10281","MS1 Composite Spectrum":"(305.1508, 4223.51)(306.1564, 1525.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O2","Frequency":"1","HMP ID":"","LMP ID":"LMPK13090041"},{"Metabolite":"4-Prenyldihydropinosylvin +3.099","Annotations":"4-Prenyldihydropinosylvin [ C19 H22 O2, overall=58.90, db=58.90, Lipid ID=LMPK13090041, KEGG ID=C10281, METLIN ID=53268 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Prenyldihydropinosylvin +3.099","Ionization mode":"+","Mass":"304.144","Retention Time":"3.099","Score":"58.9","KEGG ID":"C10281","MS1 Composite Spectrum":"(305.1513, 3054.06)(306.1559, 1246.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O2","Frequency":"1","HMP ID":"","LMP ID":"LMPK13090041"},{"Metabolite":"4-Prenyldihydropinosylvin +6.177","Annotations":"4-Prenyldihydropinosylvin [ C19 H22 O2, overall=62.46, db=62.46, Lipid ID=LMPK13090041, KEGG ID=C10281, METLIN ID=53268 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Prenyldihydropinosylvin +6.177","Ionization mode":"+","Mass":"304.1434","Retention Time":"6.177","Score":"62.46","KEGG ID":"C10281","MS1 Composite Spectrum":"(305.1506, 3976.92)(306.1537, 1451.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O2","Frequency":"1","HMP ID":"","LMP ID":"LMPK13090041"},{"Metabolite":"4S,5S-antillatoxin A","Annotations":"4S,5S-antillatoxin A [ C28 H45 N3 O5, overall=27.72, db=27.72, METLIN ID=65432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4S,5S-antillatoxin A","Ionization mode":"+","Mass":"525.3173","Retention Time":"6.466","Score":"27.72","KEGG ID":"","MS1 Composite Spectrum":"(526.3245, 2721.04)(527.3183, 1501.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H45 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4S,5S-antillatoxin A +6.075","Annotations":"4S,5S-antillatoxin A [ C28 H45 N3 O5, overall=69.95, db=69.95, METLIN ID=65432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4S,5S-antillatoxin A +6.075","Ionization mode":"+","Mass":"525.3173","Retention Time":"6.075","Score":"69.95","KEGG ID":"","MS1 Composite Spectrum":"(526.3246, 8763.44)(527.329, 1860.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H45 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzaldehyde","Annotations":"4-Sulfobenzaldehyde [ C7 H6 O4 S, overall=74.68, db=74.68, KEGG ID=C06679, METLIN ID=66490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzaldehyde","Ionization mode":"-","Mass":"232.0037","Retention Time":"3.748","Score":"74.68","KEGG ID":"C06679","MS1 Composite Spectrum":"(230.9964, 17076.36)(232.0003, 1750.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzoate -4.064","Annotations":"4-Sulfobenzoate [ C7 H6 O5 S, overall=72.05, db=72.05, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ]","CAS Number":"636-78-2","ChEBI ID":"","Compound Name":"4-Sulfobenzoate -4.064","Ionization mode":"-","Mass":"262.0143","Retention Time":"4.064","Score":"72.05","KEGG ID":"C02236","MS1 Composite Spectrum":"(261.007, 4190.48)(262.0099, 603.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzoate -4.175","Annotations":"4-Sulfobenzoate [ C7 H6 O5 S, overall=97.49, db=97.49, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ]","CAS Number":"636-78-2","ChEBI ID":"","Compound Name":"4-Sulfobenzoate -4.175","Ionization mode":"-","Mass":"262.0143","Retention Time":"4.175","Score":"97.49","KEGG ID":"C02236","MS1 Composite Spectrum":"(261.007, 69650.44)(262.01, 8596.47)(263.0064, 3611.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-tert-Octylphenol","Annotations":"4-tert-Octylphenol [ C14 H22 O, overall=97.83, db=97.83, CAS ID=140-66-9, KEGG ID=C14205, METLIN ID=69877 ]","CAS Number":"140-66-9","ChEBI ID":"","Compound Name":"4-tert-Octylphenol","Ionization mode":"+","Mass":"223.1943","Retention Time":"8.139","Score":"97.83","KEGG ID":"C14205","MS1 Composite Spectrum":"(224.2015, 146860.98)(225.2046, 25396.56)(226.2058, 2065.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Vinylcyclohexene","Annotations":"4-Vinylcyclohexene [ C8 H12, overall=47.58, db=47.58, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ]","CAS Number":"100-40-3","ChEBI ID":"","Compound Name":"4-Vinylcyclohexene","Ionization mode":"+","Mass":"91.0668","Retention Time":"7.798","Score":"47.58","KEGG ID":"C19310","MS1 Composite Spectrum":"(109.1011, 3029.25)(200.1644, 2241.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Vinylcyclohexene +5.221","Annotations":"4-Vinylcyclohexene [ C8 H12, overall=47.09, db=47.09, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ]","CAS Number":"100-40-3","ChEBI ID":"","Compound Name":"4-Vinylcyclohexene +5.221","Ionization mode":"+","Mass":"126.1043","Retention Time":"5.221","Score":"47.09","KEGG ID":"C19310","MS1 Composite Spectrum":"(109.1009, 5668.82)(127.112, 1368.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Vinylcyclohexene +5.263","Annotations":"4-Vinylcyclohexene [ C8 H12, overall=31.44, db=31.44, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ]","CAS Number":"100-40-3","ChEBI ID":"","Compound Name":"4-Vinylcyclohexene +5.263","Ionization mode":"+","Mass":"130.077","Retention Time":"5.263","Score":"31.44","KEGG ID":"C19310","MS1 Composite Spectrum":"(131.0848, 2464.66)(261.1599, 1582.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene","Annotations":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene [ C12 H10 O S2, overall=62.27, db=62.27, CAS ID=1137-87-7, KEGG ID=C04486, METLIN ID=66193 ]","CAS Number":"1137-87-7","ChEBI ID":"","Compound Name":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene","Ionization mode":"-","Mass":"234.0162","Retention Time":"0.964","Score":"62.27","KEGG ID":"C04486","MS1 Composite Spectrum":"(233.0091, 14853.87)(234.013, 1264.64)(293.0287, 3377.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5(6)-EpETrE-EA","Annotations":"5(6)-EpETrE-EA [ C22 H37 N O3, overall=62.05, db=62.05, Lipid ID=LMFA08040032, METLIN ID=36762 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5(6)-EpETrE-EA","Ionization mode":"+","Mass":"380.3049","Retention Time":"7.795","Score":"62.05","KEGG ID":"","MS1 Composite Spectrum":"(381.3121, 3728.06)(382.3133, 1454.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H37 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08040032"},{"Metabolite":"5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone","Annotations":"5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone [ C19 H18 O9, overall=72.24, db=72.24, Lipid ID=LMPK12113288, METLIN ID=51700 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone","Ionization mode":"-","Mass":"390.0937","Retention Time":"4.619","Score":"72.24","KEGG ID":"","MS1 Composite Spectrum":"(389.0864, 3394.78)(390.0894, 878.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113288"},{"Metabolite":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone","Annotations":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone [ C19 H20 O8, overall=77.69, db=77.69, Lipid ID=LMPK12140676, METLIN ID=53153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone","Ionization mode":"+","Mass":"376.1161","Retention Time":"5.763","Score":"77.69","KEGG ID":"","MS1 Composite Spectrum":"(399.1059, 3943.27)(394.1498, 13141.72)(395.1551, 2309.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140676"},{"Metabolite":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone -5.752","Annotations":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone [ C19 H20 O8, overall=75.70, db=75.70, Lipid ID=LMPK12140676, METLIN ID=53153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone -5.752","Ionization mode":"-","Mass":"376.1147","Retention Time":"5.752","Score":"75.7","KEGG ID":"","MS1 Composite Spectrum":"(375.1074, 8208.8)(376.1113, 2098.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140676"},{"Metabolite":"5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone","Annotations":"5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone [ C18 H18 O7, overall=74.04, db=74.04, Lipid ID=LMPK12140536, METLIN ID=53018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone","Ionization mode":"+","Mass":"346.1035","Retention Time":"6.15","Score":"74.04","KEGG ID":"","MS1 Composite Spectrum":"(347.1107, 6163.16)(348.1135, 1187.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140536"},{"Metabolite":"5,6,7,8-tetrahydro-2-Naphthoic Acid","Annotations":"5,6,7,8-tetrahydro-2-Naphthoic Acid [ C11 H12 O2, overall=46.54, db=46.54, CAS ID=1131-63-1, KEGG ID=C14111, METLIN ID=45039 ]","CAS Number":"1131-63-1","ChEBI ID":"","Compound Name":"5,6,7,8-tetrahydro-2-Naphthoic Acid","Ionization mode":"+","Mass":"176.0825","Retention Time":"3.692","Score":"46.54","KEGG ID":"C14111","MS1 Composite Spectrum":"(199.0725, 1999.56)(353.1716, 1867.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone","Annotations":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone [ C18 H16 O7, overall=82.02, db=82.02, Lipid ID=LMPK12111449, METLIN ID=49872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone","Ionization mode":"-","Mass":"344.0887","Retention Time":"5.171","Score":"82.02","KEGG ID":"","MS1 Composite Spectrum":"(343.0814, 6782.57)(344.0852, 1361.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111449"},{"Metabolite":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone -5.529","Annotations":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone [ C18 H16 O7, overall=78.98, db=78.98, Lipid ID=LMPK12111449, METLIN ID=49872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone -5.529","Ionization mode":"-","Mass":"344.0882","Retention Time":"5.529","Score":"78.98","KEGG ID":"","MS1 Composite Spectrum":"(343.081, 5897.37)(344.085, 1246.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111449"},{"Metabolite":"5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone","Annotations":"5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone [ C19 H20 O7, overall=47.21, db=47.21, Lipid ID=LMPK12140458, METLIN ID=52940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone","Ionization mode":"+","Mass":"360.1216","Retention Time":"6.306","Score":"47.21","KEGG ID":"","MS1 Composite Spectrum":"(383.1117, 2595.37)(378.1551, 4942.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140458"},{"Metabolite":"5,7-Dihydroxy-8,2'-dimethoxyflavanone","Annotations":"5,7-Dihydroxy-8,2'-dimethoxyflavanone [ C17 H16 O6, overall=81.72, db=81.72, Lipid ID=LMPK12140643, METLIN ID=53120 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7-Dihydroxy-8,2'-dimethoxyflavanone","Ionization mode":"-","Mass":"316.0942","Retention Time":"5.36","Score":"81.72","KEGG ID":"","MS1 Composite Spectrum":"(315.0869, 4558.33)(316.0907, 994.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140643"},{"Metabolite":"5,7-Dihydroxyflavone 7-benzoate","Annotations":"5,7-Dihydroxyflavone 7-benzoate [ C22 H14 O5, overall=70.76, db=70.76, Lipid ID=LMPK12110191, METLIN ID=48622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7-Dihydroxyflavone 7-benzoate","Ionization mode":"+","Mass":"358.0839","Retention Time":"3.527","Score":"70.76","KEGG ID":"","MS1 Composite Spectrum":"(359.0912, 7641.78)(360.0983, 1377.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H14 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110191"},{"Metabolite":"5?-Cholestane-3?,6?,7?,25,26-pentol","Annotations":"5?-Cholestane-3?,6?,7?,25,26-pentol [ C27 H48 O5, overall=47.52, db=47.52, METLIN ID=43041 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cholestane-3?,6?,7?,25,26-pentol","Ionization mode":"+","Mass":"452.3502","Retention Time":"9.263","Score":"47.52","KEGG ID":"","MS1 Composite Spectrum":"(475.3396, 2064.07)(470.3839, 1551.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"508.6561@0.895","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"508.6561@0.895","Ionization mode":"+","Mass":"508.6561","Retention Time":"0.895","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1040.2972, 2208.14)(526.6908, 4980.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"510.3527@13.787","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"510.3527@13.787","Ionization mode":"+","Mass":"510.3527","Retention Time":"13.787","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(511.36, 2999.24)(512.3693, 1726.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"511.3486@7.781","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"511.3486@7.781","Ionization mode":"+","Mass":"511.3486","Retention Time":"7.781","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(512.3559, 1986.28)(513.3443, 1207.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"511.6702@0.885","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"511.6702@0.885","Ionization mode":"-","Mass":"511.6702","Retention Time":"0.885","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(510.663, 11334.12)(511.6605, 1042.62)(512.6601, 14191.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"514.6326@0.894","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"514.6326@0.894","Ionization mode":"-","Mass":"514.6326","Retention Time":"0.894","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1028.2585, 5265.86)(1029.2792, 1352.82)(1030.2585, 4559.63)(1031.2572, 1626.8)(1032.2538, 3682.22)(1033.2577, 1389.21)(1034.252, 3014.79)(513.6239, 1334.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"516.8121@6.145","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"516.8121@6.145","Ionization mode":"+","Mass":"516.8121","Retention Time":"6.145","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(517.8196, 15486.44)(518.8233, 2956.78)(1034.628, 3137.07)(1035.6349, 2035.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"517.8121@5.971","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"517.8121@5.971","Ionization mode":"+","Mass":"517.8121","Retention Time":"5.971","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(518.8194, 8805.27)(519.8231, 1908.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"522.6547@6.278","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"522.6547@6.278","Ionization mode":"+","Mass":"522.6547","Retention Time":"6.278","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(523.662, 16442.32)(524.6664, 1962.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"525.6214@0.9","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"525.6214@0.9","Ionization mode":"+","Mass":"525.6214","Retention Time":"0.9","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(548.6105, 30312.71)(1074.2345, 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ID=1147 ]","CAS Number":"207747-14-6","ChEBI ID":"","Compound Name":"5-aminosalicyluric acid -2.197","Ionization mode":"-","Mass":"210.0638","Retention Time":"2.197","Score":"82.72","KEGG ID":"","MS1 Composite Spectrum":"(209.0565, 9717.69)(210.0609, 1227.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-azauridine","Annotations":"5-azauridine [ C8 H11 N3 O6, overall=46.92, db=46.92, CAS ID=1476-82-0, METLIN ID=686 ]","CAS Number":"1476-82-0","ChEBI ID":"","Compound Name":"5-azauridine","Ionization mode":"+","Mass":"262.0895","Retention Time":"3.503","Score":"46.92","KEGG ID":"","MS1 Composite Spectrum":"(263.0982, 2379.33)(280.1216, 1309.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5beta-Chola-3,8(14),11-trien-24-oic Acid +6.724","Annotations":"5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=81.20, db=81.20, Lipid ID=LMST04010327, METLIN ID=84636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5beta-Chola-3,8(14),11-trien-24-oic Acid +6.724","Ionization mode":"+","Mass":"354.255","Retention Time":"6.724","Score":"81.2","KEGG ID":"","MS1 Composite Spectrum":"(355.2623, 7540.84)(356.2664, 2086.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST04010327"},{"Metabolite":"5beta-Chola-3,8(14),11-trien-24-oic Acid +9.895","Annotations":"5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=83.88, db=83.88, Lipid ID=LMST04010327, METLIN ID=84636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5beta-Chola-3,8(14),11-trien-24-oic Acid +9.895","Ionization mode":"+","Mass":"354.2556","Retention Time":"9.895","Score":"83.88","KEGG ID":"","MS1 Composite Spectrum":"(355.2629, 17302.38)(356.2664, 4506.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST04010327"},{"Metabolite":"5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one; R 29676","Annotations":"5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one; R 29676 [ C12 H14 Cl N3 O, overall=44.64, db=44.64, CAS ID=53786-28-0, METLIN ID=2383 ]","CAS Number":"53786-28-0","ChEBI ID":"","Compound Name":"5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one; R 29676","Ionization mode":"+","Mass":"251.0817","Retention Time":"3.347","Score":"44.64","KEGG ID":"","MS1 Composite Spectrum":"(252.089, 2001.82)(269.1155, 4852.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Chloro-3-methylcatechol","Annotations":"5-Chloro-3-methylcatechol [ C7 H7 Cl O2, overall=47.23, db=47.23, KEGG ID=C03591, METLIN ID=66006 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Chloro-3-methylcatechol","Ionization mode":"-","Mass":"158.0135","Retention Time":"0.962","Score":"47.23","KEGG ID":"C03591","MS1 Composite Spectrum":"(157.0078, 14740.37)(217.0263, 9964.54)(203.0114, 45585.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Cl O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Cholestene-3?,7?,12?,25,26-pentol +10.784","Annotations":"5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=78.76, db=78.76, METLIN ID=43091 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Cholestene-3?,7?,12?,25,26-pentol +10.784","Ionization mode":"+","Mass":"450.3345","Retention Time":"10.784","Score":"78.76","KEGG ID":"","MS1 Composite Spectrum":"(473.3242, 1451.62)(468.3683, 7335.68)(469.3703, 2209.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Cholestene-3?,7?,12?,25,26-pentol +9.275","Annotations":"5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=55.90, db=55.90, METLIN ID=43091 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Cholestene-3?,7?,12?,25,26-pentol +9.275","Ionization mode":"+","Mass":"467.3605","Retention Time":"9.275","Score":"55.9","KEGG ID":"","MS1 Composite Spectrum":"(468.3678, 4088.4)(469.3692, 2034.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Cholestene-3?,7?,12?,25,26-pentol -9.25","Annotations":"5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=71.79, db=71.79, METLIN ID=43091 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Cholestene-3?,7?,12?,25,26-pentol -9.25","Ionization mode":"-","Mass":"450.3324","Retention Time":"9.25","Score":"71.79","KEGG ID":"","MS1 Composite Spectrum":"(449.3251, 4484.31)(450.3292, 1352.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one","Annotations":"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one [ C7 H10 O4, overall=25.02, db=25.02, KEGG ID=C04815, METLIN ID=66262 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one","Ionization mode":"+","Mass":"158.0599","Retention Time":"3.269","Score":"25.02","KEGG ID":"C04815","MS1 Composite Spectrum":"(159.0675, 2453.78)(176.0929, 1634.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5'-Deoxy-5'-fluoroadenosine +1.619","Annotations":"5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=46.64, db=46.64, KEGG ID=C19766, METLIN ID=73343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5'-Deoxy-5'-fluoroadenosine +1.619","Ionization mode":"+","Mass":"269.0932","Retention Time":"1.619","Score":"46.64","KEGG ID":"C19766","MS1 Composite Spectrum":"(270.1002, 2851.15)(287.1274, 2723.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 F N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid","Annotations":"5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid [ C11 H16 N2 O5, overall=46.49, db=46.49, CAS ID=18523-97-2, METLIN ID=1764 ]","CAS Number":"18523-97-2","ChEBI ID":"","Compound Name":"5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid","Ionization mode":"+","Mass":"256.1078","Retention Time":"1.381","Score":"46.49","KEGG ID":"","MS1 Composite Spectrum":"(274.1429, 5670.33)(530.2462, 9291.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-exo-Hydroxy-1,2-campholide","Annotations":"5-exo-Hydroxy-1,2-campholide [ C10 H16 O3, overall=55.15, db=55.15, KEGG ID=C03843, METLIN ID=66059 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-exo-Hydroxy-1,2-campholide","Ionization mode":"+","Mass":"206.0939","Retention Time":"3.214","Score":"55.15","KEGG ID":"C03843","MS1 Composite Spectrum":"(207.1012, 6131.24)(208.096, 1462.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)-","Annotations":"5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- [ C20 H21 N O2, overall=31.78, db=31.78, CAS ID=99473-15-1, METLIN ID=2745 ]","CAS Number":"99473-15-1","ChEBI ID":"","Compound Name":"5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)-","Ionization mode":"+","Mass":"307.1599","Retention Time":"3.531","Score":"31.78","KEGG ID":"","MS1 Composite Spectrum":"(308.1672, 3891.33)(309.1721, 1910.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- +1.397","Annotations":"5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- [ C20 H21 N O2, overall=61.96, db=61.96, CAS ID=99473-15-1, METLIN ID=2745 ]","CAS Number":"99473-15-1","ChEBI ID":"","Compound Name":"5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- +1.397","Ionization mode":"+","Mass":"307.1597","Retention Time":"1.397","Score":"61.96","KEGG ID":"","MS1 Composite Spectrum":"(308.167, 6128.59)(309.1703, 1707.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +4.689","Annotations":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=45.94, db=45.94, Lipid ID=LMFA01050262, METLIN ID=74626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +4.689","Ionization mode":"+","Mass":"142.0634","Retention Time":"4.689","Score":"45.94","KEGG ID":"","MS1 Composite Spectrum":"(125.06, 5217.07)(143.0708, 5489.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050262"},{"Metabolite":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid","Annotations":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid [ C19 H30 O6, overall=38.99, db=38.99, Lipid ID=LMFA01040028, METLIN ID=74460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid","Ionization mode":"+","Mass":"371.2334","Retention Time":"6.582","Score":"38.99","KEGG ID":"","MS1 Composite Spectrum":"(372.2407, 2423.78)(373.2451, 1065.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040028"},{"Metabolite":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -4.293","Annotations":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid [ C19 H30 O6, overall=75.17, db=75.17, Lipid ID=LMFA01040028, METLIN ID=74460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -4.293","Ionization mode":"-","Mass":"354.2033","Retention Time":"4.293","Score":"75.17","KEGG ID":"","MS1 Composite Spectrum":"(353.196, 2723.22)(354.1997, 731.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040028"},{"Metabolite":"5-Hydroxy-2-acetamidofluorene","Annotations":"5-Hydroxy-2-acetamidofluorene [ C15 H13 N O2, overall=28.34, db=28.34, CAS ID=1147-55-3, KEGG ID=C14678, METLIN ID=70254 ]","CAS Number":"1147-55-3","ChEBI ID":"","Compound Name":"5-Hydroxy-2-acetamidofluorene","Ionization mode":"+","Mass":"239.0915","Retention Time":"1.776","Score":"28.34","KEGG ID":"C14678","MS1 Composite Spectrum":"(240.0995, 3021.06)(257.1236, 1389.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone","Annotations":"5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone [ C23 H22 O8, overall=66.57, db=66.57, Lipid ID=LMPK12113227, METLIN ID=51639 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone","Ionization mode":"-","Mass":"426.1338","Retention Time":"6.418","Score":"66.57","KEGG ID":"","MS1 Composite Spectrum":"(425.1265, 2817.44)(426.1305, 792.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H22 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113227"},{"Metabolite":"5-Hydroxy-6-desmethylprimaquine","Annotations":"5-Hydroxy-6-desmethylprimaquine [ C14 H19 N3 O2, overall=85.70, db=85.70, CAS ID=87321-06-0, METLIN ID=2081 ]","CAS Number":"87321-06-0","ChEBI ID":"","Compound Name":"5-Hydroxy-6-desmethylprimaquine","Ionization mode":"+","Mass":"278.1745","Retention Time":"3.411","Score":"85.7","KEGG ID":"","MS1 Composite Spectrum":"(279.1818, 16315.54)(280.1853, 2864.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxy-6-desmethylprimaquine +1.718","Annotations":"5-Hydroxy-6-desmethylprimaquine [ C14 H19 N3 O2, overall=67.55, db=67.55, CAS ID=87321-06-0, METLIN ID=2081 ]","CAS Number":"87321-06-0","ChEBI ID":"","Compound Name":"5-Hydroxy-6-desmethylprimaquine +1.718","Ionization mode":"+","Mass":"283.1283","Retention Time":"1.718","Score":"67.55","KEGG ID":"","MS1 Composite Spectrum":"(284.1356, 4305.42)(285.1408, 1033.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyconiferaldehyde","Annotations":"5-Hydroxyconiferaldehyde [ C10 H10 O4, overall=74.49, db=74.49, CAS ID=249647-14-1, KEGG ID=C12204, METLIN ID=64178 ]","CAS Number":"249647-14-1","ChEBI ID":"","Compound Name":"5-Hydroxyconiferaldehyde","Ionization mode":"-","Mass":"194.0579","Retention Time":"3.632","Score":"74.49","KEGG ID":"C12204","MS1 Composite Spectrum":"(193.0506, 8378.95)(194.0542, 1562.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxydopamine +1.403","Annotations":"5-Hydroxydopamine [ C8 H11 N O3, overall=50.15, db=50.15, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ]","CAS Number":"4/4/1927","ChEBI ID":"","Compound Name":"5-Hydroxydopamine +1.403","Ionization mode":"+","Mass":"169.076","Retention Time":"1.403","Score":"50.15","KEGG ID":"","MS1 Composite Spectrum":"(170.0836, 12967.66)(171.0811, 2362.12)(187.1081, 6510.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O3","Frequency":"1","HMP ID":"HMDB04817","LMP ID":""},{"Metabolite":"5-Hydroxydopamine +3.259","Annotations":"5-Hydroxydopamine [ C8 H11 N O3, overall=73.34, db=73.34, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ]","CAS Number":"4/4/1927","ChEBI ID":"","Compound Name":"5-Hydroxydopamine +3.259","Ionization mode":"+","Mass":"169.0743","Retention Time":"3.259","Score":"73.34","KEGG ID":"","MS1 Composite Spectrum":"(170.0817, 12389.03)(171.0834, 1911.17)(339.1542, 1520.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O3","Frequency":"1","HMP ID":"HMDB04817","LMP ID":""},{"Metabolite":"5-Hydroxydopamine +3.516","Annotations":"5-Hydroxydopamine [ C8 H11 N O3, overall=37.62, db=37.62, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ]","CAS Number":"4/4/1927","ChEBI ID":"","Compound Name":"5-Hydroxydopamine +3.516","Ionization mode":"+","Mass":"169.0756","Retention Time":"3.516","Score":"37.62","KEGG ID":"","MS1 Composite Spectrum":"(170.0826, 4800.1)(339.1603, 1523.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O3","Frequency":"1","HMP ID":"HMDB04817","LMP ID":""},{"Metabolite":"5-Hydroxyectoine +1.735","Annotations":"5-Hydroxyectoine [ C6 H10 N2 O3, overall=43.94, db=43.94, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyectoine +1.735","Ionization mode":"+","Mass":"141.0417","Retention Time":"1.735","Score":"43.94","KEGG ID":"C16432","MS1 Composite Spectrum":"(159.0756, 3401.98)(300.1168, 1696.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyferulate","Annotations":"5-Hydroxyferulate [ C10 H10 O5, overall=47.62, db=47.62, CAS ID=, KEGG ID=C05619, METLIN ID=64176 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyferulate","Ionization mode":"-","Mass":"210.0534","Retention Time":"3.67","Score":"47.62","KEGG ID":"C05619","MS1 Composite Spectrum":"(209.0475, 944.01)(269.0667, 1817.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyferulate -3.281","Annotations":"5-Hydroxyferulate [ C10 H10 O5, overall=42.47, db=42.47, CAS ID=, KEGG ID=C05619, METLIN ID=64176 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyferulate -3.281","Ionization mode":"-","Mass":"210.0536","Retention Time":"3.281","Score":"42.47","KEGG ID":"C05619","MS1 Composite Spectrum":"(209.046, 1825.29)(255.0521, 1911.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxykynurenine","Annotations":"5-Hydroxykynurenine [ C10 H12 N2 O4, overall=44.71, db=44.71, CAS ID=, KEGG ID=C05651, METLIN ID=63541 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxykynurenine","Ionization mode":"+","Mass":"101.0487","Retention Time":"1.192","Score":"44.71","KEGG ID":"C05651","MS1 Composite Spectrum":"(225.0878, 2374.98)(102.0552, 2140.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxymethyl-2-furaldehyde +2.041","Annotations":"5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=46.69, db=46.69, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ]","CAS Number":"67-47-0","ChEBI ID":"","Compound Name":"5-Hydroxymethyl-2-furaldehyde +2.041","Ionization mode":"+","Mass":"126.0321","Retention Time":"2.041","Score":"46.69","KEGG ID":"C11101","MS1 Composite Spectrum":"(275.0533, 1499.01)(144.0659, 5583.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxymethyl-2-furaldehyde +3.133","Annotations":"5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=39.37, db=39.37, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ]","CAS Number":"67-47-0","ChEBI ID":"","Compound Name":"5-Hydroxymethyl-2-furaldehyde +3.133","Ionization mode":"+","Mass":"126.0326","Retention Time":"3.133","Score":"39.37","KEGG ID":"C11101","MS1 Composite Spectrum":"(127.0394, 2845.44)(144.0667, 4542.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxymethyl-2-furaldehyde +3.362","Annotations":"5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=44.28, db=44.28, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ]","CAS Number":"67-47-0","ChEBI ID":"","Compound Name":"5-Hydroxymethyl-2-furaldehyde +3.362","Ionization mode":"+","Mass":"126.0329","Retention Time":"3.362","Score":"44.28","KEGG ID":"C11101","MS1 Composite Spectrum":"(127.0397, 3768.85)(270.1005, 2356.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxymethylcimetidine +1.621","Annotations":"5-Hydroxymethylcimetidine [ C10 H16 N6 O S, overall=38.71, db=38.71, CAS ID=59359-50-1, METLIN ID=1756 ]","CAS Number":"59359-50-1","ChEBI ID":"","Compound Name":"5-Hydroxymethylcimetidine +1.621","Ionization mode":"+","Mass":"286.1248","Retention Time":"1.621","Score":"38.71","KEGG ID":"","MS1 Composite Spectrum":"(269.1195, 2014.48)(287.1337, 1827.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N6 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxymethylcimetidine +1.624","Annotations":"5-Hydroxymethylcimetidine [ C10 H16 N6 O S, overall=42.28, db=42.28, CAS ID=59359-50-1, METLIN ID=1756 ]","CAS Number":"59359-50-1","ChEBI ID":"","Compound Name":"5-Hydroxymethylcimetidine +1.624","Ionization mode":"+","Mass":"268.1113","Retention Time":"1.624","Score":"42.28","KEGG ID":"","MS1 Composite Spectrum":"(269.1199, 3238.39)(286.1446, 7198.15)(287.1433, 2733.39)(288.1353, 2329.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N6 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxypropafenone","Annotations":"5-Hydroxypropafenone [ C21 H27 N O4, overall=68.57, db=68.57, CAS ID=86384-10-3, METLIN ID=2150 ]","CAS Number":"86384-10-3","ChEBI ID":"","Compound Name":"5-Hydroxypropafenone","Ionization mode":"+","Mass":"374.2231","Retention Time":"1.393","Score":"68.57","KEGG ID":"","MS1 Composite Spectrum":"(375.2303, 18452.58)(376.2284, 4096.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-keto palmitic acid","Annotations":"5-keto palmitic acid [ C16 H30 O3, overall=81.66, db=81.66, Lipid ID=LMFA01060053, METLIN ID=35747 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-keto palmitic acid","Ionization mode":"+","Mass":"292.2018","Retention Time":"11.669","Score":"81.66","KEGG ID":"","MS1 Composite Spectrum":"(293.2091, 6614.8)(294.2132, 905.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060053"},{"Metabolite":"5-Ketoeicosatetraenoic acid","Annotations":"5-Ketoeicosatetraenoic acid [ C20 H30 O3, overall=63.17, db=63.17, CAS ID=, METLIN ID=43392 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Ketoeicosatetraenoic acid","Ionization mode":"-","Mass":"318.2185","Retention Time":"10.612","Score":"63.17","KEGG ID":"","MS1 Composite Spectrum":"(317.2112, 2197.42)(318.2139, 747.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methoxytryptophan +3.55","Annotations":"5-Methoxytryptophan [ C12 H14 N2 O3, overall=41.59, db=41.59, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ]","CAS Number":"2504-22-5","ChEBI ID":"","Compound Name":"5-Methoxytryptophan +3.55","Ionization mode":"+","Mass":"234.0974","Retention Time":"3.55","Score":"41.59","KEGG ID":"","MS1 Composite Spectrum":"(235.1065, 1949.1)(252.1293, 1550.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O3","Frequency":"1","HMP ID":"HMDB02339","LMP ID":""},{"Metabolite":"5-Methoxytryptophan +3.924","Annotations":"5-Methoxytryptophan [ C12 H14 N2 O3, overall=45.04, db=45.04, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ]","CAS Number":"2504-22-5","ChEBI ID":"","Compound Name":"5-Methoxytryptophan +3.924","Ionization mode":"+","Mass":"234.1017","Retention Time":"3.924","Score":"45.04","KEGG ID":"","MS1 Composite Spectrum":"(257.0922, 4047.34)(235.1085, 14364.94)(252.1365, 2251.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O3","Frequency":"1","HMP ID":"HMDB02339","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde +1.641","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=45.60, db=45.60, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde +1.641","Ionization mode":"+","Mass":"88.0538","Retention Time":"1.641","Score":"45.6","KEGG ID":"C11115","MS1 Composite Spectrum":"(111.0446, 1860.63)(89.0596, 1620.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde +3.135","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=45.60, db=45.60, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde +3.135","Ionization mode":"+","Mass":"110.0373","Retention Time":"3.135","Score":"45.6","KEGG ID":"C11115","MS1 Composite Spectrum":"(111.0446, 3009.79)(128.0711, 1930.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde -1.388","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=47.01, db=47.01, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde -1.388","Ionization mode":"-","Mass":"110.0365","Retention Time":"1.388","Score":"47.01","KEGG ID":"C11115","MS1 Composite Spectrum":"(109.0298, 2576.77)(169.048, 1098.04)(155.0345, 679.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde -3.93","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=47.35, db=47.35, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde -3.93","Ionization mode":"-","Mass":"110.0369","Retention Time":"3.93","Score":"47.35","KEGG ID":"C11115","MS1 Composite Spectrum":"(265.0715, 838.85)(109.0297, 2782.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-methyl-7-methoxyisoflavone +3.734","Annotations":"5-methyl-7-methoxyisoflavone [ C17 H14 O3, overall=70.18, db=70.18, CAS ID=82517-12-2, METLIN ID=84979 ]","CAS Number":"82517-12-2","ChEBI ID":"","Compound Name":"5-methyl-7-methoxyisoflavone +3.734","Ionization mode":"+","Mass":"288.0786","Retention Time":"3.734","Score":"70.18","KEGG ID":"","MS1 Composite Spectrum":"(271.0786, 1833.67)(289.0858, 31966.08)(290.0897, 4714.68)(291.0868, 2160.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methylcytidine +1.403","Annotations":"5-Methylcytidine [ C10 H15 N3 O5, overall=26.33, db=26.33, CAS ID=2140-61-6, METLIN ID=5919, HMP ID=HMDB00982 ]","CAS Number":"2140-61-6","ChEBI ID":"","Compound Name":"5-Methylcytidine +1.403","Ionization mode":"+","Mass":"257.0984","Retention Time":"1.403","Score":"26.33","KEGG ID":"","MS1 Composite Spectrum":"(258.1058, 3155.45)(275.1321, 2339.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O5","Frequency":"1","HMP ID":"HMDB00982","LMP ID":""},{"Metabolite":"5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb]","Annotations":"5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] [ C16 H16 N2 O4, overall=79.96, db=79.96, CAS ID=107254-86-4, KEGG ID=C13705, METLIN ID=44306 ]","CAS Number":"107254-86-4","ChEBI ID":"","Compound Name":"5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb]","Ionization mode":"+","Mass":"322.0935","Retention Time":"4.658","Score":"79.96","KEGG ID":"C13705","MS1 Composite Spectrum":"(323.1008, 8366.88)(324.1058, 1483.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Nitro-ortho-anisidine","Annotations":"5-Nitro-ortho-anisidine [ C7 H8 N2 O3, overall=27.65, db=27.65, CAS ID=99-59-2, KEGG ID=C19469, METLIN ID=73163 ]","CAS Number":"99-59-2","ChEBI ID":"","Compound Name":"5-Nitro-ortho-anisidine","Ionization mode":"+","Mass":"168.0514","Retention Time":"0.938","Score":"27.65","KEGG ID":"C19469","MS1 Composite Spectrum":"(191.0413, 2929.23)(169.0586, 17967.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5'-O-beta-D-Glucosylpyridoxine +1.337","Annotations":"5'-O-beta-D-Glucosylpyridoxine [ C14 H21 N O8, overall=65.58, db=65.58, KEGG ID=C03996, METLIN ID=66097 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5'-O-beta-D-Glucosylpyridoxine +1.337","Ionization mode":"+","Mass":"331.1276","Retention Time":"1.337","Score":"65.58","KEGG ID":"C03996","MS1 Composite Spectrum":"(332.1348, 6234.06)(333.1362, 1624.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5'-O-beta-D-Glucosylpyridoxine +1.39","Annotations":"5'-O-beta-D-Glucosylpyridoxine [ C14 H21 N O8, overall=56.74, db=56.74, KEGG ID=C03996, METLIN ID=66097 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5'-O-beta-D-Glucosylpyridoxine +1.39","Ionization mode":"+","Mass":"348.1527","Retention Time":"1.39","Score":"56.74","KEGG ID":"C03996","MS1 Composite Spectrum":"(349.16, 10252.34)(350.1596, 2735.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-O-Feruloylquinic acid","Annotations":"5-O-Feruloylquinic acid [ C17 H20 O9, overall=27.12, db=27.12, KEGG ID=C02572, METLIN ID=65790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-O-Feruloylquinic acid","Ionization mode":"+","Mass":"368.1141","Retention Time":"1.198","Score":"27.12","KEGG ID":"C02572","MS1 Composite Spectrum":"(391.103, 2870.88)(386.1485, 2126.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-O-Feruloylquinic acid +0.956","Annotations":"5-O-Feruloylquinic acid [ C17 H20 O9, overall=36.94, db=36.94, KEGG ID=C02572, METLIN ID=65790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-O-Feruloylquinic acid +0.956","Ionization mode":"+","Mass":"368.1127","Retention Time":"0.956","Score":"36.94","KEGG ID":"C02572","MS1 Composite Spectrum":"(391.102, 22303.63)(386.1464, 6326.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Phenyl-1,3-oxazinane-2,4-dione +3.189","Annotations":"5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=45.34, db=45.34, KEGG ID=C16596, METLIN ID=71253 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Phenyl-1,3-oxazinane-2,4-dione +3.189","Ionization mode":"+","Mass":"191.0591","Retention Time":"3.189","Score":"45.34","KEGG ID":"C16596","MS1 Composite Spectrum":"(192.0662, 10507.5)(209.0954, 1072.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Phenylvaleric acid","Annotations":"5-Phenylvaleric acid [ C11 H14 O2, overall=77.65, db=77.65, CAS ID=2270-20-4, METLIN ID=6456, HMP ID=HMDB02043 ]","CAS Number":"2270-20-4","ChEBI ID":"","Compound Name":"5-Phenylvaleric acid","Ionization mode":"-","Mass":"178.0993","Retention Time":"9.456","Score":"77.65","KEGG ID":"","MS1 Composite Spectrum":"(177.092, 3444.64)(178.0954, 639.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O2","Frequency":"1","HMP ID":"HMDB02043","LMP ID":""},{"Metabolite":"5''-Phosphoribostamycin","Annotations":"5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=53.64, db=53.64, KEGG ID=C18004, METLIN ID=72000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5''-Phosphoribostamycin","Ionization mode":"-","Mass":"580.195","Retention Time":"6.808","Score":"53.64","KEGG ID":"C18004","MS1 Composite Spectrum":"(579.1877, 5222.53)(580.1911, 1648.19)(581.1923, 934.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N4 O13 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5''-Phosphoribostamycin -6.901","Annotations":"5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=60.16, db=60.16, KEGG ID=C18004, METLIN ID=72000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5''-Phosphoribostamycin -6.901","Ionization mode":"-","Mass":"580.1953","Retention Time":"6.901","Score":"60.16","KEGG ID":"C18004","MS1 Composite Spectrum":"(579.188, 9628.89)(580.1919, 2971.31)(581.1922, 1408.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N4 O13 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5''-Phosphoribostamycin -7.287","Annotations":"5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=56.13, db=56.13, KEGG ID=C18004, METLIN ID=72000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5''-Phosphoribostamycin -7.287","Ionization mode":"-","Mass":"580.1957","Retention Time":"7.287","Score":"56.13","KEGG ID":"C18004","MS1 Composite Spectrum":"(579.1884, 5437.96)(580.1932, 2463.88)(581.1941, 929.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N4 O13 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Phosphoribosyl-5-aminoimidazole","Annotations":"5-Phosphoribosyl-5-aminoimidazole [ C8 H14 N3 O7 P, overall=45.71, db=45.71, CAS ID=25635-88-5, METLIN ID=6614, HMP ID=HMDB02316 ]","CAS Number":"25635-88-5","ChEBI ID":"","Compound Name":"5-Phosphoribosyl-5-aminoimidazole","Ionization mode":"+","Mass":"290.1004","Retention Time":"3.391","Score":"45.71","KEGG ID":"","MS1 Composite Spectrum":"(313.0915, 2264.82)(308.1326, 2144.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N3 O7 P","Frequency":"1","HMP ID":"HMDB02316","LMP ID":""},{"Metabolite":"5-Phosphoribosyl-5-aminoimidazole +3.404","Annotations":"5-Phosphoribosyl-5-aminoimidazole [ C8 H14 N3 O7 P, overall=76.31, db=76.31, CAS ID=25635-88-5, METLIN ID=6614, HMP ID=HMDB02316 ]","CAS Number":"25635-88-5","ChEBI ID":"","Compound Name":"5-Phosphoribosyl-5-aminoimidazole +3.404","Ionization mode":"+","Mass":"312.0826","Retention Time":"3.404","Score":"76.31","KEGG ID":"","MS1 Composite Spectrum":"(313.0899, 30488.66)(314.0936, 4742.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N3 O7 P","Frequency":"1","HMP ID":"HMDB02316","LMP ID":""},{"Metabolite":"5-Phosphoribosyl-5-aminoimidazole +3.484","Annotations":"5-Phosphoribosyl-5-aminoimidazole [ C8 H14 N3 O7 P, overall=60.21, db=60.21, CAS ID=25635-88-5, METLIN ID=6614, HMP ID=HMDB02316 ]","CAS Number":"25635-88-5","ChEBI ID":"","Compound Name":"5-Phosphoribosyl-5-aminoimidazole +3.484","Ionization mode":"+","Mass":"312.0824","Retention Time":"3.484","Score":"60.21","KEGG ID":"","MS1 Composite Spectrum":"(313.0897, 5930.02)(314.0938, 1377.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N3 O7 P","Frequency":"1","HMP ID":"HMDB02316","LMP ID":""},{"Metabolite":"5-Prenyl-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxychalcone","Annotations":"5-Prenyl-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxychalcone [ C20 H20 O5, overall=52.95, db=52.95, Lipid ID=LMPK12120090, METLIN ID=51896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Prenyl-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxychalcone","Ionization mode":"+","Mass":"340.1278","Retention Time":"3.602","Score":"52.95","KEGG ID":"","MS1 Composite Spectrum":"(341.1351, 4858.27)(342.1475, 1805.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120090"},{"Metabolite":"5S-HETE di-endoperoxide -5.337","Annotations":"5S-HETE di-endoperoxide [ C20 H34 O8, overall=77.23, db=77.23, Lipid ID=LMFA03000011, METLIN ID=74966 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5S-HETE di-endoperoxide -5.337","Ionization mode":"-","Mass":"462.2455","Retention Time":"5.337","Score":"77.23","KEGG ID":"","MS1 Composite Spectrum":"(461.2382, 7921.48)(462.2418, 2111.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O8","Frequency":"1","HMP ID":"","LMP ID":"LMFA03000011"},{"Metabolite":"5Z,7E-Dodecadienal","Annotations":"5Z,7E-Dodecadienal [ C12 H20 O, overall=84.06, db=84.06, Lipid ID=LMFA06000165, METLIN ID=46455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5Z,7E-Dodecadienal","Ionization mode":"+","Mass":"185.106","Retention Time":"5.35","Score":"84.06","KEGG ID":"","MS1 Composite Spectrum":"(203.1398, 24626.15)(204.1437, 3369.28)(388.2483, 1419.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000165"},{"Metabolite":"6-(Pentylthio)purine","Annotations":"6-(Pentylthio)purine [ C10 H14 N4 S, overall=45.70, db=45.70, CAS ID=5443-89-0, KEGG ID=C14614, METLIN ID=70204 ]","CAS Number":"5443-89-0","ChEBI ID":"","Compound Name":"6-(Pentylthio)purine","Ionization mode":"+","Mass":"222.0943","Retention Time":"1.406","Score":"45.7","KEGG ID":"C14614","MS1 Composite Spectrum":"(240.1284, 10532.59)(445.1908, 1956.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-(Pentylthio)purine +1.629","Annotations":"6-(Pentylthio)purine [ C10 H14 N4 S, overall=47.35, db=47.35, CAS ID=5443-89-0, KEGG ID=C14614, METLIN ID=70204 ]","CAS Number":"5443-89-0","ChEBI ID":"","Compound Name":"6-(Pentylthio)purine +1.629","Ionization mode":"+","Mass":"222.0935","Retention Time":"1.629","Score":"47.35","KEGG ID":"C14614","MS1 Composite Spectrum":"(240.1275, 5524.97)(445.1935, 1735.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-(Pentylthio)purine 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1335.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"614.4511@14.472","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"614.4511@14.472","Ionization mode":"+","Mass":"614.4511","Retention Time":"14.472","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(615.4584, 2759.39)(616.4612, 2182.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"618.7813@6.93","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"618.7813@6.93","Ionization mode":"+","Mass":"618.7813","Retention Time":"6.93","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(641.772, 2048.83)(642.7772, 1540.01)(619.7881, 5325.6)(620.7945, 2239.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"623.6352@0.886","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"623.6352@0.886","Ionization 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1821.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"641.2744@6.949","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"641.2744@6.949","Ionization mode":"+","Mass":"641.2744","Retention Time":"6.949","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(642.2816, 1973.1)(643.2905, 1540.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"641.6951@0.879","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"641.6951@0.879","Ionization mode":"-","Mass":"641.6951","Retention Time":"0.879","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(640.6878, 5486.58)(641.6993, 1686.96)(642.6824, 4938.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"645.6455@0.883","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"645.6455@0.883","Ionization 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Spectrum":"(221.0668, 1625.11)(281.0874, 1002.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.317","Annotations":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=61.74, db=61.74, KEGG ID=C15256, METLIN ID=70733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.317","Ionization mode":"-","Mass":"468.2168","Retention Time":"7.317","Score":"61.74","KEGG ID":"C15256","MS1 Composite Spectrum":"(467.2095, 2605.24)(468.2115, 1099.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 F O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-Benzylaminopurine","Annotations":"6-Benzylaminopurine [ C12 H11 N5, overall=85.01, db=85.01, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ]","CAS Number":"1214-39-7","ChEBI ID":"","Compound Name":"6-Benzylaminopurine","Ionization 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2334.13)(463.2345, 1642.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST05010024"},{"Metabolite":"6-Desmethylprazosin","Annotations":"6-Desmethylprazosin [ C18 H19 N5 O4, overall=81.74, db=81.74, CAS ID=60548-04-1, METLIN ID=2064 ]","CAS Number":"60548-04-1","ChEBI ID":"","Compound Name":"6-Desmethylprazosin","Ionization mode":"+","Mass":"369.1436","Retention Time":"3.366","Score":"81.74","KEGG ID":"","MS1 Composite Spectrum":"(370.1509, 7242.09)(371.1525, 1714.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid","Annotations":"6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid [ C16 H20 O2, overall=52.02, db=52.02, METLIN ID=35301 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid","Ionization mode":"+","Mass":"266.1272","Retention Time":"4.719","Score":"52.02","KEGG 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ID=LMPK12130045, METLIN ID=52460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside","Ionization mode":"+","Mass":"521.1917","Retention Time":"4.711","Score":"67.09","KEGG ID":"","MS1 Composite Spectrum":"(522.1989, 4622.56)(523.2002, 1551.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 O11","Frequency":"1","HMP ID":"","LMP ID":"LMPK12130045"},{"Metabolite":"6-Hydroxyindolelactate","Annotations":"6-Hydroxyindolelactate [ C11 H11 N O4, overall=51.61, db=51.61, KEGG ID=C05657, METLIN ID=66327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Hydroxyindolelactate","Ionization mode":"+","Mass":"221.0694","Retention Time":"4.737","Score":"51.61","KEGG ID":"C05657","MS1 Composite Spectrum":"(222.0775, 1825.36)(239.1031, 8146.49)(240.111, 3156.34)(241.1081, 1806.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O4","Frequency":"1","HMP ID":"","LMP 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1300.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O3","Frequency":"1","HMP ID":"HMDB04081","LMP ID":""},{"Metabolite":"6-Hydroxyondansetron","Annotations":"6-Hydroxyondansetron [ C18 H19 N3 O2, overall=41.79, db=41.79, CAS ID=110708-17-3, METLIN ID=1651 ]","CAS Number":"110708-17-3","ChEBI ID":"","Compound Name":"6-Hydroxyondansetron","Ionization mode":"+","Mass":"349.1381","Retention Time":"1.033","Score":"41.79","KEGG ID":"","MS1 Composite Spectrum":"(332.1356, 4022.85)(350.1447, 1644.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-Methylthiopurine ribonucleotide","Annotations":"6-Methylthiopurine ribonucleotide [ C11 H15 N4 O7 P S, overall=59.27, db=59.27, CAS ID=7021-52-5, KEGG ID=C16615, METLIN ID=719 ]","CAS Number":"7021-52-5","ChEBI ID":"","Compound Name":"6-Methylthiopurine ribonucleotide","Ionization mode":"-","Mass":"438.0602","Retention Time":"4.954","Score":"59.27","KEGG ID":"C16615","MS1 Composite Spectrum":"(437.053, 3151.25)(438.0606, 732.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N4 O7 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-Nitrochrysene","Annotations":"6-Nitrochrysene [ C18 H11 N O2, overall=74.94, db=74.94, CAS ID=7496-02-8, KEGG ID=C19271, METLIN ID=72989 ]","CAS Number":"2/8/7496","ChEBI ID":"","Compound Name":"6-Nitrochrysene","Ionization mode":"+","Mass":"273.0787","Retention Time":"3.407","Score":"74.94","KEGG ID":"C19271","MS1 Composite Spectrum":"(274.086, 12267.49)(275.0952, 2301.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose","Annotations":"6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose [ C11 H20 O10, overall=83.20, db=83.20, KEGG ID=C11535, METLIN ID=69089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose","Ionization 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acid","Ionization mode":"+","Mass":"280.2412","Retention Time":"9.726","Score":"82.74","KEGG ID":"","MS1 Composite Spectrum":"(303.2321, 3554.14)(281.2478, 5957.79)(282.2514, 1391.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6Z-hexadecenoic acid +9.741","Annotations":"6Z-hexadecenoic acid [ C16 H30 O2, overall=43.72, db=43.72, METLIN ID=34931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6Z-hexadecenoic acid +9.741","Ionization mode":"+","Mass":"254.2245","Retention Time":"9.741","Score":"43.72","KEGG ID":"","MS1 Composite Spectrum":"(277.2128, 1790.45)(272.2588, 1663.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6Z-Nonen-1-ol","Annotations":"6Z-Nonen-1-ol [ C9 H18 O, overall=56.76, db=56.76, Lipid ID=LMFA05000135, METLIN ID=46087 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6Z-Nonen-1-ol","Ionization mode":"-","Mass":"142.1354","Retention Time":"8.904","Score":"56.76","KEGG ID":"","MS1 Composite Spectrum":"(141.1289, 865.11)(201.149, 1806.68)(202.1536, 813.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000135"},{"Metabolite":"7-(3-Methylbut-2-enyl)-L-tryptophan +3.155","Annotations":"7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=55.45, db=55.45, KEGG ID=C19767, METLIN ID=73344 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-(3-Methylbut-2-enyl)-L-tryptophan +3.155","Ionization mode":"+","Mass":"294.1324","Retention Time":"3.155","Score":"55.45","KEGG ID":"C19767","MS1 Composite Spectrum":"(295.1397, 5407.52)(296.1432, 1671.27)(297.1443, 1618.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-(3-Methylbut-2-enyl)-L-tryptophan +4.178","Annotations":"7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=44.58, db=44.58, KEGG ID=C19767, METLIN ID=73344 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-(3-Methylbut-2-enyl)-L-tryptophan +4.178","Ionization mode":"+","Mass":"294.1315","Retention Time":"4.178","Score":"44.58","KEGG ID":"C19767","MS1 Composite Spectrum":"(295.1388, 3678.57)(296.1469, 1301.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7,12-Dimethylbenz[a]anthracene","Annotations":"7,12-Dimethylbenz[a]anthracene [ C20 H16, overall=84.65, db=84.65, CAS ID=57-97-6, KEGG ID=C19488, METLIN ID=73182 ]","CAS Number":"57-97-6","ChEBI ID":"","Compound Name":"7,12-Dimethylbenz[a]anthracene","Ionization mode":"+","Mass":"256.1249","Retention Time":"3.968","Score":"84.65","KEGG ID":"C19488","MS1 Composite Spectrum":"(257.1322, 10156.69)(258.1358, 1903.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7,12-Dimethylbenz[a]anthracene 5,6-oxide","Annotations":"7,12-Dimethylbenz[a]anthracene 5,6-oxide [ C20 H16 O, overall=58.24, db=58.24, CAS ID=39834-38-3, KEGG ID=C19604, METLIN ID=73259 ]","CAS Number":"39834-38-3","ChEBI ID":"","Compound Name":"7,12-Dimethylbenz[a]anthracene 5,6-oxide","Ionization mode":"+","Mass":"289.1472","Retention Time":"7.159","Score":"58.24","KEGG ID":"C19604","MS1 Composite Spectrum":"(290.1544, 6582.39)(291.1644, 1818.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7,8,7',8'-Tetradehydroastaxanthin","Annotations":"7,8,7',8'-Tetradehydroastaxanthin [ C40 H48 O4, overall=47.42, db=47.42, Lipid ID=LMPR01070052, METLIN ID=41316 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7,8,7',8'-Tetradehydroastaxanthin","Ionization mode":"-","Mass":"592.3584","Retention Time":"13.72","Score":"47.42","KEGG ID":"","MS1 Composite Spectrum":"(591.3511, 1568.91)(592.354, 1151.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H48 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPR01070052"},{"Metabolite":"7,8-Dihydro-14-hydroxynormorphine +6.026","Annotations":"7,8-Dihydro-14-hydroxynormorphine [ C16 H19 N O4, overall=68.78, db=68.78, CAS ID=58477-92-2, METLIN ID=1401 ]","CAS Number":"58477-92-2","ChEBI ID":"","Compound Name":"7,8-Dihydro-14-hydroxynormorphine +6.026","Ionization mode":"+","Mass":"306.1582","Retention Time":"6.026","Score":"68.78","KEGG ID":"","MS1 Composite Spectrum":"(307.1655, 7140.5)(308.1687, 2111.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7,8-Dihydropyrene-7-carboxylate","Annotations":"7,8-Dihydropyrene-7-carboxylate [ C17 H12 O2, overall=42.07, db=42.07, KEGG ID=C18274, METLIN ID=72118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7,8-Dihydropyrene-7-carboxylate","Ionization mode":"+","Mass":"248.0844","Retention Time":"3.211","Score":"42.07","KEGG ID":"C18274","MS1 Composite Spectrum":"(249.0922, 2219.27)(266.1172, 1616.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid -9.144","Annotations":"7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid [ C24 H34 O4, overall=44.77, db=44.77, METLIN ID=42865 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid -9.144","Ionization mode":"-","Mass":"386.2447","Retention Time":"9.144","Score":"44.77","KEGG ID":"","MS1 Composite Spectrum":"(385.2374, 2393.93)(431.2428, 842.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic Acid","Annotations":"7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic Acid [ C18 H21 F3 O5, overall=58.08, db=58.08, CAS ID=, METLIN ID=44667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic Acid","Ionization mode":"-","Mass":"420.1407","Retention Time":"4.933","Score":"58.08","KEGG ID":"","MS1 Composite Spectrum":"(419.1334, 1997.89)(420.1366, 831.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 F3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"701.2066@14.178","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"701.2066@14.178","Ionization mode":"+","Mass":"701.2066","Retention Time":"14.178","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(702.2139, 2798.65)(703.2141, 2172.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"702.4769@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"702.4769@0.893","Ionization mode":"-","Mass":"702.4769","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(701.4696, 2510.63)(702.4658, 2052.26)(703.4854, 2253.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"707.6014@0.883","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"707.6014@0.883","Ionization mode":"-","Mass":"707.6014","Retention Time":"0.883","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(706.5942, 4019.86)(707.5858, 1484.21)(708.5891, 3473.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"711.572@0.884","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"711.572@0.884","Ionization mode":"-","Mass":"711.572","Retention Time":"0.884","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(710.5647, 2166.77)(711.5606, 1076.79)(712.5652, 2681.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"713.4786@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"713.4786@0.891","Ionization mode":"-","Mass":"713.4786","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(712.4713, 2796.6)(713.4764, 2509.29)(714.4741, 4266.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"715.4829@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"715.4829@0.891","Ionization mode":"-","Mass":"715.4829","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1429.9689, 963.13)(714.4745, 5371.65)(715.4736, 4042.57)(716.474, 3791.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"716.3041@7.732","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"716.3041@7.732","Ionization mode":"-","Mass":"716.3041","Retention Time":"7.732","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(715.2968, 1744.65)(716.3029, 1597.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"718.4792@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"718.4792@0.89","Ionization mode":"-","Mass":"718.4792","Retention Time":"0.89","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(717.4719, 2718.84)(718.488, 2531.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"719.5054@0.892","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"719.5054@0.892","Ionization mode":"-","Mass":"719.5054","Retention Time":"0.892","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(718.4982, 2699.1)(719.4909, 1695.83)(720.4934, 2371.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"725.5625@0.886","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"725.5625@0.886","Ionization mode":"-","Mass":"725.5625","Retention Time":"0.886","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(724.5552, 1709.97)(725.546, 1038.57)(726.5516, 1463.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"725.6616@0.88","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"725.6616@0.88","Ionization mode":"-","Mass":"725.6616","Retention Time":"0.88","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(724.6544, 5402.51)(725.6497, 2387.71)(726.6511, 5877.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"727.4938@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"727.4938@0.891","Ionization mode":"-","Mass":"727.4938","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(726.4866, 2059.22)(727.4911, 1659.12)(728.4929, 1664.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"727.6582@0.878","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"727.6582@0.878","Ionization mode":"-","Mass":"727.6582","Retention Time":"0.878","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(726.651, 5462.4)(727.6433, 1528.92)(728.6481, 3781.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"731.4826@0.889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"731.4826@0.889","Ionization mode":"-","Mass":"731.4826","Retention Time":"0.889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1461.9592, 1114.61)(730.4747, 2054.59)(731.4951, 802.02)(732.4703, 4654.35)(733.4705, 3384.09)(734.4678, 9996.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"735.6904@0.878","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"735.6904@0.878","Ionization mode":"-","Mass":"735.6904","Retention Time":"0.878","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(734.6831, 5892.79)(735.6785, 1851.37)(736.6802, 5924.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"743.2346@14.258","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"743.2346@14.258","Ionization mode":"+","Mass":"743.2346","Retention Time":"14.258","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(744.2419, 5462.44)(745.2374, 4486.09)(746.2347, 2623.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"745.7187@0.873","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"745.7187@0.873","Ionization mode":"-","Mass":"745.7187","Retention Time":"0.873","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(744.7114, 8699.01)(745.7111, 2593.73)(746.7075, 5593.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"746.3268@8.337","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"746.3268@8.337","Ionization mode":"-","Mass":"746.3268","Retention Time":"8.337","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1491.6475, 925.9)(1492.6498, 888.19)(745.3192, 1465.16)(746.3183, 1166.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"747.7159@0.875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"747.7159@0.875","Ionization mode":"-","Mass":"747.7159","Retention Time":"0.875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(746.7087, 4232.31)(747.6959, 1611.15)(748.6922, 3057.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"759.5244@0.882","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"759.5244@0.882","Ionization mode":"-","Mass":"759.5244","Retention Time":"0.882","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(758.5171, 1867.81)(759.5314, 1263.72)(760.5283, 1371.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"759.7464@0.886","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"759.7464@0.886","Ionization mode":"+","Mass":"759.7464","Retention Time":"0.886","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(760.7537, 6890.0)(761.7347, 2221.98)(762.745, 6367.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"761.4719@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"761.4719@0.891","Ionization mode":"-","Mass":"761.4719","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(760.4646, 2446.59)(761.4555, 1426.27)(762.4705, 2452.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"767.6629@0.894","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"767.6629@0.894","Ionization mode":"+","Mass":"767.6629","Retention Time":"0.894","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(768.6702, 3854.46)(769.6511, 2858.27)(770.6585, 4120.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"768.4486@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"768.4486@0.891","Ionization mode":"-","Mass":"768.4486","Retention Time":"0.891","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(767.4414, 3590.08)(768.4316, 3535.89)(769.4443, 2132.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"778.2062@13.781","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"778.2062@13.781","Ionization mode":"+","Mass":"778.2062","Retention Time":"13.781","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(779.2135, 2617.9)(780.2112, 1957.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"779.1843@13.22","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"779.1843@13.22","Ionization mode":"+","Mass":"779.1843","Retention Time":"13.22","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(780.1916, 2145.07)(781.1914, 1947.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"78.0817@0.922","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"78.0817@0.922","Ionization mode":"+","Mass":"78.0817","Retention Time":"0.922","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(101.071, 4708.52)(157.1699, 1298.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"783.5236@0.889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"783.5236@0.889","Ionization mode":"-","Mass":"783.5236","Retention 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Number":"","ChEBI ID":"","Compound Name":"797.4272@0.895","Ionization mode":"-","Mass":"797.4272","Retention Time":"0.895","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(796.42, 20956.86)(797.4304, 2459.13)(798.4168, 13591.77)(799.4333, 1901.93)(800.4174, 8734.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7alpha-Hydroxytestololactone","Annotations":"7alpha-Hydroxytestololactone [ C19 H26 O4, overall=16.57, db=16.57, KEGG ID=C15351, METLIN ID=70824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7alpha-Hydroxytestololactone","Ionization mode":"+","Mass":"318.1797","Retention Time":"1.393","Score":"16.57","KEGG ID":"C15351","MS1 Composite Spectrum":"(341.1708, 2589.28)(319.1865, 5887.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Aminonitrazepam +0.965","Annotations":"7-Aminonitrazepam [ C15 H13 N3 O, overall=27.58, db=27.58, CAS 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overall=72.16, db=72.16, CAS ID=, KEGG ID=C11636, METLIN ID=64040 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Deoxyloganate +1.209","Ionization mode":"+","Mass":"377.1688","Retention Time":"1.209","Score":"72.16","KEGG ID":"C11636","MS1 Composite Spectrum":"(378.1761, 6902.41)(379.1787, 688.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Epiloganin tetraacetate","Annotations":"7-Epiloganin tetraacetate [ C25 H34 O14, overall=52.33, db=52.33, KEGG ID=C11662, METLIN ID=41174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Epiloganin tetraacetate","Ionization mode":"+","Mass":"575.2185","Retention Time":"7.275","Score":"52.33","KEGG ID":"C11662","MS1 Composite Spectrum":"(576.2257, 3828.06)(577.2302, 1598.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7H-Dibenzo[c,g]carbazole +3.166","Annotations":"7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=49.52, db=49.52, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ]","CAS Number":"194-59-2","ChEBI ID":"","Compound Name":"7H-Dibenzo[c,g]carbazole +3.166","Ionization mode":"+","Mass":"284.1317","Retention Time":"3.166","Score":"49.52","KEGG ID":"C19221","MS1 Composite Spectrum":"(285.139, 24144.52)(286.1365, 4978.9)(287.1321, 3192.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7H-Dibenzo[c,g]carbazole +4.721","Annotations":"7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=72.37, db=72.37, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ]","CAS Number":"194-59-2","ChEBI ID":"","Compound Name":"7H-Dibenzo[c,g]carbazole +4.721","Ionization mode":"+","Mass":"267.1048","Retention Time":"4.721","Score":"72.37","KEGG ID":"C19221","MS1 Composite Spectrum":"(268.1121, 12154.91)(269.1213, 2409.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Hydroxyrisperidone","Annotations":"7-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=61.98, db=61.98, CAS ID=147663-04-5, METLIN ID=2350 ]","CAS Number":"147663-04-5","ChEBI ID":"","Compound Name":"7-Hydroxyrisperidone","Ionization mode":"+","Mass":"443.2366","Retention Time":"2.263","Score":"61.98","KEGG ID":"","MS1 Composite Spectrum":"(444.2439, 5023.64)(445.2468, 1387.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-keto-n-caprylic acid","Annotations":"7-keto-n-caprylic acid [ C8 H14 O3, overall=75.45, db=75.45, Lipid ID=LMFA01060021, METLIN ID=35716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-keto-n-caprylic acid","Ionization mode":"-","Mass":"158.0944","Retention Time":"4.267","Score":"75.45","KEGG ID":"","MS1 Composite Spectrum":"(157.0872, 3440.02)(158.0898, 528.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060021"},{"Metabolite":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran","Annotations":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran [ C20 H22 O3, overall=20.09, db=20.09, KEGG ID=C15060, METLIN ID=70554 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran","Ionization mode":"+","Mass":"310.1535","Retention Time":"6.177","Score":"20.09","KEGG ID":"C15060","MS1 Composite Spectrum":"(333.143, 3868.11)(311.1607, 5188.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +1.629","Annotations":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran [ C20 H22 O3, overall=34.42, db=34.42, KEGG ID=C15060, METLIN ID=70554 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +1.629","Ionization mode":"+","Mass":"310.1596","Retention Time":"1.629","Score":"34.42","KEGG ID":"C15060","MS1 Composite Spectrum":"(311.1663, 1945.63)(328.1943, 1715.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +6.374","Annotations":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran [ C20 H22 O3, overall=84.47, db=84.47, KEGG ID=C15060, METLIN ID=70554 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +6.374","Ionization mode":"+","Mass":"327.1837","Retention Time":"6.374","Score":"84.47","KEGG ID":"C15060","MS1 Composite Spectrum":"(328.191, 9554.29)(329.1938, 2204.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylthioheptyl glucosinolate","Annotations":"7-Methylthioheptyl glucosinolate [ C15 H29 N O9 S3, overall=70.86, db=70.86, KEGG ID=C17252, METLIN ID=71612 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Methylthioheptyl glucosinolate","Ionization mode":"+","Mass":"480.1238","Retention Time":"3.138","Score":"70.86","KEGG ID":"C17252","MS1 Composite Spectrum":"(481.1311, 14190.69)(482.134, 3397.33)(483.1272, 1939.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N O9 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylxanthosine","Annotations":"7-Methylxanthosine [ C11 H15 N4 O6, overall=42.10, db=42.10, CAS ID=, KEGG ID=C16352, METLIN ID=64465 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Methylxanthosine","Ionization mode":"+","Mass":"276.1108","Retention Time":"3.663","Score":"42.1","KEGG ID":"C16352","MS1 Composite Spectrum":"(299.0999, 4501.5)(294.1448, 1344.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-nonynoic acid +5.223","Annotations":"7-nonynoic acid [ C9 H14 O2, overall=65.90, db=65.90, METLIN ID=35162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-nonynoic acid +5.223","Ionization mode":"+","Mass":"154.0998","Retention Time":"5.223","Score":"65.9","KEGG ID":"","MS1 Composite Spectrum":"(137.0962, 2918.79)(155.1071, 15092.21)(156.1093, 3045.38)(172.134, 1818.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Octenoic acid, 5-oxo- +1.317","Annotations":"7-Octenoic acid, 5-oxo- [ C8 H12 O3, overall=46.36, db=46.36, Lipid ID=LMFA01060165, METLIN ID=74797 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Octenoic acid, 5-oxo- +1.317","Ionization mode":"+","Mass":"156.078","Retention Time":"1.317","Score":"46.36","KEGG ID":"","MS1 Composite Spectrum":"(335.1446, 1966.0)(174.112, 4668.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060165"},{"Metabolite":"7-Octenoic acid, 5-oxo- +5.233","Annotations":"7-Octenoic acid, 5-oxo- [ C8 H12 O3, overall=47.52, db=47.52, Lipid ID=LMFA01060165, METLIN ID=74797 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Octenoic acid, 5-oxo- +5.233","Ionization mode":"+","Mass":"156.079","Retention Time":"5.233","Score":"47.52","KEGG ID":"","MS1 Composite Spectrum":"(157.0866, 1872.36)(174.1126, 3406.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060165"},{"Metabolite":"7-Oxoheptanoic acid +1.394","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=47.46, db=47.46, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid +1.394","Ionization mode":"+","Mass":"144.0784","Retention Time":"1.394","Score":"47.46","KEGG ID":"C16590","MS1 Composite Spectrum":"(162.1119, 3574.69)(289.1644, 3655.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid +3.524","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=53.66, db=53.66, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid +3.524","Ionization mode":"+","Mass":"144.079","Retention Time":"3.524","Score":"53.66","KEGG ID":"C16590","MS1 Composite Spectrum":"(145.0863, 8124.86)(146.0852, 1701.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid +3.847","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=45.63, db=45.63, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid +3.847","Ionization mode":"+","Mass":"144.0791","Retention Time":"3.847","Score":"45.63","KEGG ID":"C16590","MS1 Composite Spectrum":"(127.0754, 2619.25)(145.0865, 5634.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Tridecenoic acid; C13:1n-6","Annotations":"7-Tridecenoic acid; C13:1n-6 [ C13 H24 O2, overall=32.74, db=32.74, Lipid ID=LMFA01030595, METLIN ID=74252 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Tridecenoic acid; C13:1n-6","Ionization mode":"+","Mass":"234.1575","Retention Time":"0.944","Score":"32.74","KEGG ID":"","MS1 Composite Spectrum":"(217.1542, 4811.04)(235.1649, 4833.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030595"},{"Metabolite":"7-Tridecenoic acid; C13:1n-6 +10.239","Annotations":"7-Tridecenoic acid; C13:1n-6 [ C13 H24 O2, overall=46.90, db=46.90, Lipid ID=LMFA01030595, METLIN ID=74252 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Tridecenoic acid; C13:1n-6 +10.239","Ionization mode":"+","Mass":"212.178","Retention Time":"10.239","Score":"46.9","KEGG ID":"","MS1 Composite Spectrum":"(213.1853, 3936.99)(230.2121, 1859.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030595"},{"Metabolite":"8,11,14-nonadecatriynoic acid","Annotations":"8,11,14-nonadecatriynoic acid [ C19 H26 O2, overall=69.02, db=69.02, METLIN ID=35156 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8,11,14-nonadecatriynoic acid","Ionization mode":"+","Mass":"286.1935","Retention Time":"11.297","Score":"69.02","KEGG ID":"","MS1 Composite Spectrum":"(287.2007, 5859.88)(288.2086, 1465.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8,15-dihydroperoxy-5,9,11,13-eicosatetraenoic acid","Annotations":"8,15-dihydroperoxy-5,9,11,13-eicosatetraenoic acid [ C20 H32 O6, overall=63.73, db=63.73, METLIN ID=36300 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8,15-dihydroperoxy-5,9,11,13-eicosatetraenoic acid","Ionization mode":"+","Mass":"390.2016","Retention Time":"7.377","Score":"63.73","KEGG ID":"","MS1 Composite Spectrum":"(391.2088, 5058.71)(392.2147, 2487.27)(393.2123, 2568.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8,2'-Dimethoxyflavone","Annotations":"8,2'-Dimethoxyflavone [ C17 H14 O4, overall=71.90, db=71.90, CAS ID=, METLIN ID=43744 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8,2'-Dimethoxyflavone","Ionization mode":"+","Mass":"282.0882","Retention Time":"5.191","Score":"71.9","KEGG ID":"","MS1 Composite Spectrum":"(283.0955, 12066.41)(284.1021, 1633.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8,9-dihydroxy-5,11,14-eicosatrienoic acid","Annotations":"8,9-dihydroxy-5,11,14-eicosatrienoic acid [ C20 H34 O4, overall=40.11, db=40.11, METLIN ID=36274 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8,9-dihydroxy-5,11,14-eicosatrienoic acid","Ionization mode":"+","Mass":"338.2467","Retention Time":"9.725","Score":"40.11","KEGG ID":"","MS1 Composite Spectrum":"(321.2398, 1806.41)(361.2372, 1846.65)(339.2546, 1969.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8,9-dihydroxy-5,11,14-eicosatrienoic acid +7.093","Annotations":"8,9-dihydroxy-5,11,14-eicosatrienoic acid [ C20 H34 O4, overall=45.95, db=45.95, METLIN ID=36274 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8,9-dihydroxy-5,11,14-eicosatrienoic acid +7.093","Ionization mode":"+","Mass":"355.2718","Retention Time":"7.093","Score":"45.95","KEGG ID":"","MS1 Composite Spectrum":"(338.269, 2439.43)(356.2788, 3268.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"80.9648@0.915","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"80.9648@0.915","Ionization mode":"-","Mass":"80.9648","Retention Time":"0.915","Score":"","KEGG ID":"","MS1 Composite 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Spectrum":"(311.2209, 2765.81)(357.2258, 675.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9,10-epoxy-13-oxo-11-octadecenoic acid","Annotations":"9,10-epoxy-13-oxo-11-octadecenoic acid [ C18 H30 O4, overall=69.35, db=69.35, METLIN ID=35865 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-epoxy-13-oxo-11-octadecenoic acid","Ionization mode":"+","Mass":"328.2254","Retention Time":"7.481","Score":"69.35","KEGG ID":"","MS1 Composite Spectrum":"(311.2217, 7307.59)(312.2254, 2259.19)(329.2333, 4519.62)(330.2351, 1528.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9,10-Epoxy-18-hydroxystearate -10.275","Annotations":"9,10-Epoxy-18-hydroxystearate [ C18 H34 O4, overall=73.71, db=73.71, KEGG ID=C19620, METLIN ID=73267 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-Epoxy-18-hydroxystearate -10.275","Ionization 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ID":"","Compound Name":"9,12-dioxo-dodecanoic acid -4.94","Ionization mode":"-","Mass":"228.1362","Retention Time":"4.94","Score":"67.61","KEGG ID":"","MS1 Composite Spectrum":"(227.1289, 4243.44)(228.1311, 990.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"9,12-dioxo-dodecanoic acid -7.775","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=70.21, db=70.21, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid -7.775","Ionization mode":"-","Mass":"228.1357","Retention Time":"7.775","Score":"70.21","KEGG ID":"","MS1 Composite Spectrum":"(227.1284, 5047.39)(228.1325, 1138.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"9,13-dihydroxy-12-ethoxy-10-octadecenoic acid -7.835","Annotations":"9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [ C20 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Composite Spectrum":"(923.0118, 7069.95)(924.0148, 1212.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"95.9326@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"95.9326@0.893","Ionization mode":"-","Mass":"95.9326","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(236.8623, 1390.25)(94.9254, 256493.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"951.3164@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"951.3164@0.89","Ionization mode":"-","Mass":"951.3164","Retention Time":"0.89","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(950.3091, 2015.64)(951.3139, 1635.4)(952.3207, 1687.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"956.9799@7.182","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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2481.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"967.008@0.647","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"967.008@0.647","Ionization mode":"-","Mass":"967.008","Retention Time":"0.647","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(966.0007, 30376.37)(967.0042, 5488.02)(968.0054, 827.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"967.8408@0.89","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"967.8408@0.89","Ionization mode":"-","Mass":"967.8408","Retention Time":"0.89","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(966.8335, 2311.63)(967.8288, 2534.3)(968.8353, 2452.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"969.3143@0.891","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"969.3143@0.891","Ionization 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3160.72)(999.2744, 2039.98)(1000.262, 3307.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9a-Fluorotetrahydrocortisol","Annotations":"9a-Fluorotetrahydrocortisol [ C21 H33 F O5, overall=22.25, db=22.25, CAS ID=2600-35-3, METLIN ID=2718 ]","CAS Number":"2600-35-3","ChEBI ID":"","Compound Name":"9a-Fluorotetrahydrocortisol","Ionization mode":"+","Mass":"384.2345","Retention Time":"1.397","Score":"22.25","KEGG ID":"","MS1 Composite Spectrum":"(407.2227, 1550.81)(385.2421, 2291.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H33 F O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9a-Fluorotetrahydrocortisol +3.442","Annotations":"9a-Fluorotetrahydrocortisol [ C21 H33 F O5, overall=30.44, db=30.44, CAS ID=2600-35-3, METLIN ID=2718 ]","CAS Number":"2600-35-3","ChEBI ID":"","Compound Name":"9a-Fluorotetrahydrocortisol +3.442","Ionization mode":"+","Mass":"384.2345","Retention Time":"3.442","Score":"30.44","KEGG ID":"","MS1 Composite Spectrum":"(407.2232, 2091.88)(385.2427, 1389.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H33 F O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-Aminoacridine","Annotations":"9-Aminoacridine [ C13 H10 N2, overall=47.23, db=47.23, CAS ID=90-45-9, METLIN ID=43514 ]","CAS Number":"90-45-9","ChEBI ID":"","Compound Name":"9-Aminoacridine","Ionization mode":"+","Mass":"194.0839","Retention Time":"1.089","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(217.0739, 2139.88)(195.0887, 1296.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-Fluoroprednisolone","Annotations":"9-Fluoroprednisolone [ C21 H27 F O5, overall=77.87, db=77.87, CAS ID=338-95-4, KEGG ID=C14484, METLIN ID=70096 ]","CAS Number":"338-95-4","ChEBI ID":"","Compound Name":"9-Fluoroprednisolone","Ionization mode":"+","Mass":"400.1675","Retention 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overall=66.12, db=66.12, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +10.609","Ionization mode":"+","Mass":"346.2365","Retention Time":"10.609","Score":"66.12","KEGG ID":"","MS1 Composite Spectrum":"(369.2255, 4992.81)(370.2282, 1597.87)(364.271, 2685.57)(365.2671, 1999.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.737","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=60.33, db=60.33, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.737","Ionization mode":"+","Mass":"346.2367","Retention Time":"13.737","Score":"60.33","KEGG ID":"","MS1 Composite Spectrum":"(369.2258, 3678.58)(370.2297, 1502.47)(364.2706, 3726.17)(365.2732, 1328.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +6.811","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=47.27, db=47.27, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +6.811","Ionization mode":"+","Mass":"346.2353","Retention Time":"6.811","Score":"47.27","KEGG ID":"","MS1 Composite Spectrum":"(369.2251, 3163.88)(347.2415, 2902.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.042","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=61.33, db=61.33, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.042","Ionization mode":"-","Mass":"346.2336","Retention Time":"6.042","Score":"61.33","KEGG ID":"","MS1 Composite Spectrum":"(345.2263, 2888.69)(346.231, 859.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.253","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=68.89, db=68.89, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.253","Ionization mode":"-","Mass":"346.2333","Retention Time":"6.253","Score":"68.89","KEGG ID":"","MS1 Composite Spectrum":"(345.226, 4508.78)(346.2287, 960.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.47","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=96.92, db=96.92, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.47","Ionization mode":"-","Mass":"346.2346","Retention Time":"7.47","Score":"96.92","KEGG ID":"","MS1 Composite Spectrum":"(345.2273, 32231.91)(346.2308, 6533.62)(347.2358, 1260.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid +10.604","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=62.74, db=62.74, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid +10.604","Ionization mode":"+","Mass":"321.2503","Retention Time":"10.604","Score":"62.74","KEGG ID":"","MS1 Composite Spectrum":"(304.2483, 3831.83)(305.2513, 1337.77)(322.2558, 3304.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid +10.609","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=57.70, db=57.70, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid +10.609","Ionization mode":"+","Mass":"303.2413","Retention Time":"10.609","Score":"57.7","KEGG ID":"","MS1 Composite Spectrum":"(304.2486, 4512.03)(305.2504, 1833.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid +8.521","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=44.29, db=44.29, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid +8.521","Ionization mode":"+","Mass":"286.2149","Retention Time":"8.521","Score":"44.29","KEGG ID":"","MS1 Composite Spectrum":"(309.2046, 4729.09)(287.2219, 3687.49)(288.2223, 1539.76)(304.2468, 1227.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"9-Hydroxybenzo[a]pyrene-4,5-oxide","Annotations":"9-Hydroxybenzo[a]pyrene-4,5-oxide [ C20 H12 O2, overall=75.27, db=75.27, CAS ID=61133-85-5, KEGG ID=C14854, METLIN ID=70359 ]","CAS Number":"61133-85-5","ChEBI ID":"","Compound Name":"9-Hydroxybenzo[a]pyrene-4,5-oxide","Ionization mode":"-","Mass":"330.0878","Retention Time":"3.685","Score":"75.27","KEGG ID":"C14854","MS1 Composite Spectrum":"(329.0806, 5981.34)(330.0841, 1078.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroxy-decanoic acid","Annotations":"9-hydroxy-decanoic acid [ C10 H20 O3, overall=50.75, db=50.75, METLIN ID=35522 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-decanoic acid","Ionization mode":"+","Mass":"228.1354","Retention Time":"6.213","Score":"50.75","KEGG ID":"","MS1 Composite Spectrum":"(211.1317, 8778.77)(212.1312, 2809.12)(229.144, 4507.97)(230.1417, 1661.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-Hydroxyrisperidone -7.472","Annotations":"9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=75.12, db=75.12, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone -7.472","Ionization mode":"-","Mass":"486.2264","Retention Time":"7.472","Score":"75.12","KEGG ID":"","MS1 Composite Spectrum":"(485.2192, 2706.33)(486.2236, 858.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-Hydroxyrisperidone -7.711","Annotations":"9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.37, db=79.37, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone -7.711","Ionization mode":"-","Mass":"426.2065","Retention Time":"7.711","Score":"79.37","KEGG ID":"","MS1 Composite Spectrum":"(425.1992, 3439.18)(426.2016, 1045.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=80.04, db=80.04, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid","Ionization mode":"-","Mass":"332.2555","Retention Time":"9.236","Score":"80.04","KEGG ID":"","MS1 Composite Spectrum":"(331.2483, 3650.55)(332.2514, 859.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000006"},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid +10.415","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=56.58, db=56.58, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid +10.415","Ionization mode":"+","Mass":"332.2559","Retention Time":"10.415","Score":"56.58","KEGG ID":"","MS1 Composite Spectrum":"(355.245, 4487.6)(356.2471, 1841.68)(350.29, 2688.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000006"},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid +7.654","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=68.04, db=68.04, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid +7.654","Ionization mode":"+","Mass":"332.2569","Retention Time":"7.654","Score":"68.04","KEGG ID":"","MS1 Composite Spectrum":"(355.2463, 4939.63)(356.2477, 1438.56)(333.2638, 3186.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000006"},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid +7.822","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=84.74, db=84.74, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid +7.822","Ionization mode":"+","Mass":"332.2572","Retention Time":"7.822","Score":"84.74","KEGG ID":"","MS1 Composite Spectrum":"(355.2472, 9134.77)(356.2482, 2390.05)(333.2638, 11861.66)(334.2666, 2340.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000006"},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid +8.394","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=45.07, db=45.07, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid +8.394","Ionization mode":"+","Mass":"332.2567","Retention Time":"8.394","Score":"45.07","KEGG ID":"","MS1 Composite Spectrum":"(355.2464, 2375.17)(333.2633, 1714.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000006"},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid -7.81","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=82.29, db=82.29, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid -7.81","Ionization mode":"-","Mass":"332.2555","Retention Time":"7.81","Score":"82.29","KEGG ID":"","MS1 Composite Spectrum":"(331.2483, 8618.24)(332.2514, 1479.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000006"},{"Metabolite":"9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid","Annotations":"9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid [ C18 H32 O5, overall=47.34, db=47.34, Lipid ID=LMFA02000021, METLIN ID=74949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid","Ionization mode":"+","Mass":"350.2071","Retention Time":"5.026","Score":"47.34","KEGG ID":"","MS1 Composite Spectrum":"(333.2047, 2274.05)(351.2139, 2686.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000021"},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.412","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=57.79, db=57.79, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.412","Ionization mode":"+","Mass":"330.2391","Retention Time":"10.412","Score":"57.79","KEGG ID":"","MS1 Composite Spectrum":"(353.2284, 5548.3)(354.234, 1932.12)(348.2721, 1431.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.603","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=57.79, db=57.79, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.603","Ionization mode":"+","Mass":"330.2395","Retention Time":"10.603","Score":"57.79","KEGG ID":"","MS1 Composite Spectrum":"(353.229, 4518.07)(354.2333, 2263.42)(348.2722, 1846.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +7.539","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=83.81, db=83.81, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +7.539","Ionization mode":"+","Mass":"330.2407","Retention Time":"7.539","Score":"83.81","KEGG ID":"","MS1 Composite Spectrum":"(313.2372, 7083.17)(353.2299, 47257.26)(354.234, 10128.91)(331.2481, 40641.75)(332.2512, 8752.55)(333.254, 1353.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.117","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=47.61, db=47.61, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.117","Ionization mode":"+","Mass":"330.2405","Retention Time":"8.117","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(353.2296, 5547.94)(354.2342, 2001.64)(348.2744, 6063.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.294","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=40.36, db=40.36, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.294","Ionization mode":"+","Mass":"330.2406","Retention Time":"8.294","Score":"40.36","KEGG ID":"","MS1 Composite Spectrum":"(353.2298, 4233.98)(354.2396, 1865.59)(331.248, 3314.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +9.679","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=52.84, db=52.84, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +9.679","Ionization mode":"+","Mass":"352.2216","Retention Time":"9.679","Score":"52.84","KEGG ID":"","MS1 Composite Spectrum":"(353.2289, 3117.25)(354.233, 1442.65)(355.2305, 1862.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9S,12S,13S-trihydroxy-10E-octadecenoic acid -7.527","Annotations":"9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, overall=96.02, db=96.02, KEGG ID=C14833, METLIN ID=36021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,12S,13S-trihydroxy-10E-octadecenoic acid -7.527","Ionization mode":"-","Mass":"330.2397","Retention Time":"7.527","Score":"96.02","KEGG ID":"C14833","MS1 Composite Spectrum":"(329.2324, 25006.18)(330.2355, 4569.32)(331.2382, 752.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-tridecynoic acid","Annotations":"9-tridecynoic acid [ C13 H22 O2, overall=54.19, db=54.19, METLIN ID=35256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-tridecynoic acid","Ionization mode":"+","Mass":"210.1625","Retention Time":"6.865","Score":"54.19","KEGG ID":"","MS1 Composite Spectrum":"(211.1698, 5910.53)(212.171, 2182.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-tridecynoic acid +10.117","Annotations":"9-tridecynoic acid [ C13 H22 O2, overall=54.76, db=54.76, METLIN ID=35256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-tridecynoic acid +10.117","Ionization mode":"+","Mass":"227.1897","Retention Time":"10.117","Score":"54.76","KEGG ID":"","MS1 Composite Spectrum":"(228.197, 5021.63)(229.1982, 1597.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-tridecynoic acid +8.777","Annotations":"9-tridecynoic acid [ C13 H22 O2, overall=82.97, db=82.97, METLIN ID=35256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-tridecynoic acid +8.777","Ionization mode":"+","Mass":"227.1891","Retention Time":"8.777","Score":"82.97","KEGG ID":"","MS1 Composite Spectrum":"(228.1964, 19308.54)(229.199, 3408.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-tridecynoic acid +8.795","Annotations":"9-tridecynoic acid [ C13 H22 O2, overall=85.19, db=85.19, METLIN ID=35256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-tridecynoic acid +8.795","Ionization mode":"+","Mass":"210.1626","Retention Time":"8.795","Score":"85.19","KEGG ID":"","MS1 Composite Spectrum":"(211.1716, 1627.84)(228.1963, 19794.12)(229.1993, 3273.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"A 80987 +12.977","Annotations":"A 80987 [ C37 H43 N5 O6, overall=46.27, db=46.27, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ]","CAS Number":"144141-97-9","ChEBI ID":"","Compound Name":"A 80987 +12.977","Ionization mode":"+","Mass":"653.3252","Retention Time":"12.977","Score":"46.27","KEGG ID":"C15661","MS1 Composite Spectrum":"(654.3325, 2431.27)(655.3353, 1355.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H43 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Abacavir","Annotations":"Abacavir [ C14 H18 N6 O, overall=40.51, db=40.51, CAS ID=136777-48-5, KEGG ID=C07624, METLIN ID=64828 ]","CAS Number":"136777-48-5","ChEBI ID":"","Compound Name":"Abacavir","Ionization mode":"+","Mass":"286.1524","Retention Time":"1.263","Score":"40.51","KEGG ID":"C07624","MS1 Composite Spectrum":"(287.1597, 5266.15)(288.1555, 1336.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Abacavir +1.107","Annotations":"Abacavir [ C14 H18 N6 O, overall=57.55, db=57.55, CAS ID=136777-48-5, KEGG ID=C07624, METLIN ID=64828 ]","CAS Number":"136777-48-5","ChEBI ID":"","Compound Name":"Abacavir +1.107","Ionization mode":"+","Mass":"286.1525","Retention Time":"1.107","Score":"57.55","KEGG ID":"C07624","MS1 Composite Spectrum":"(287.1598, 8282.41)(288.1626, 2547.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Absinthin","Annotations":"Absinthin [ C30 H40 O6, overall=71.46, db=71.46, CAS ID=1362-42-1, KEGG ID=C09286, METLIN ID=67576 ]","CAS Number":"1362-42-1","ChEBI ID":"","Compound Name":"Absinthin","Ionization mode":"+","Mass":"513.3092","Retention Time":"10.145","Score":"71.46","KEGG ID":"C09286","MS1 Composite Spectrum":"(514.3165, 3698.56)(515.3166, 1240.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ABT-869","Annotations":"ABT-869 [ C21 H18 F N5 O, overall=50.25, db=50.25, CAS ID=796967-16-3, METLIN ID=64831 ]","CAS Number":"796967-16-3","ChEBI ID":"","Compound Name":"ABT-869","Ionization mode":"+","Mass":"392.1796","Retention Time":"1.391","Score":"50.25","KEGG ID":"","MS1 Composite Spectrum":"(393.1869, 3116.05)(394.1801, 1705.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 F N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Abu-His-OH","Annotations":"Abu-His-OH [ C15 H16 N4 O6, overall=71.07, db=71.07, METLIN ID=65210 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Abu-His-OH","Ionization mode":"-","Mass":"348.1051","Retention Time":"1.118","Score":"71.07","KEGG ID":"","MS1 Composite Spectrum":"(347.0978, 5505.59)(348.101, 1047.51)(349.1057, 713.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Abu-His-OH -1.388","Annotations":"Abu-His-OH [ C15 H16 N4 O6, overall=70.74, db=70.74, METLIN ID=65210 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Abu-His-OH -1.388","Ionization mode":"-","Mass":"348.1057","Retention Time":"1.388","Score":"70.74","KEGG ID":"","MS1 Composite Spectrum":"(347.0982, 3677.68)(348.1057, 817.96)(407.1204, 891.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Abyssinoflavanone IV","Annotations":"Abyssinoflavanone IV [ C22 H22 O6, overall=67.47, db=67.47, Lipid ID=LMPK12140390, METLIN ID=52874 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Abyssinoflavanone IV","Ionization mode":"-","Mass":"382.1439","Retention Time":"5.983","Score":"67.47","KEGG ID":"","MS1 Composite Spectrum":"(381.1366, 4551.76)(382.1402, 1267.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140390"},{"Metabolite":"Abyssinoflavanone IV -6.698","Annotations":"Abyssinoflavanone IV [ C22 H22 O6, overall=75.97, db=75.97, Lipid ID=LMPK12140390, METLIN ID=52874 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Abyssinoflavanone IV -6.698","Ionization mode":"-","Mass":"382.1433","Retention Time":"6.698","Score":"75.97","KEGG ID":"","MS1 Composite Spectrum":"(381.1361, 2563.17)(382.1393, 600.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140390"},{"Metabolite":"Acalyphin -1.61","Annotations":"Acalyphin [ C14 H20 N2 O9, overall=69.96, db=69.96, CAS ID=81861-72-5, KEGG ID=C08324, METLIN ID=66904 ]","CAS Number":"81861-72-5","ChEBI ID":"","Compound Name":"Acalyphin -1.61","Ionization mode":"-","Mass":"420.1361","Retention Time":"1.61","Score":"69.96","KEGG ID":"C08324","MS1 Composite Spectrum":"(419.1288, 6533.28)(420.1322, 1467.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acarbose (M8) +3.093","Annotations":"Acarbose (M8) [ C12 H23 N O9, overall=52.84, db=52.84, CAS ID=, METLIN ID=766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acarbose (M8) +3.093","Ionization mode":"+","Mass":"342.1644","Retention Time":"3.093","Score":"52.84","KEGG ID":"","MS1 Composite Spectrum":"(343.1717, 3974.82)(344.1717, 1497.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acarbose (M8) +4.509","Annotations":"Acarbose (M8) [ C12 H23 N O9, overall=58.72, db=58.72, CAS ID=, METLIN ID=766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acarbose (M8) +4.509","Ionization mode":"+","Mass":"342.1637","Retention Time":"4.509","Score":"58.72","KEGG ID":"","MS1 Composite Spectrum":"(343.171, 3668.86)(344.1749, 1810.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acebutolol","Annotations":"Acebutolol [ C18 H28 N2 O4, overall=69.20, db=69.20, CAS ID=37517-30-9, KEGG ID=C06803, METLIN ID=405 ]","CAS Number":"37517-30-9","ChEBI ID":"","Compound Name":"Acebutolol","Ionization mode":"+","Mass":"336.204","Retention Time":"4.696","Score":"69.2","KEGG ID":"C06803","MS1 Composite Spectrum":"(337.2113, 4884.43)(338.2141, 1460.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acesulfame-K","Annotations":"Acesulfame-K [ C4 H5 N O4 S, overall=99.77, db=99.77, CAS ID=55589-62-3, METLIN ID=73544 ]","CAS Number":"55589-62-3","ChEBI ID":"","Compound Name":"Acesulfame-K","Ionization mode":"-","Mass":"162.9941","Retention Time":"2.828","Score":"99.77","KEGG ID":"","MS1 Composite Spectrum":"(161.9868, 51487.1)(162.9891, 2867.9)(163.9844, 2670.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetone cyanohydrin","Annotations":"Acetone cyanohydrin [ C4 H7 N O, overall=42.29, db=42.29, CAS ID=75-86-5, KEGG ID=C02659, METLIN ID=63623 ]","CAS Number":"75-86-5","ChEBI ID":"","Compound Name":"Acetone cyanohydrin","Ionization mode":"+","Mass":"85.0524","Retention Time":"1.084","Score":"42.29","KEGG ID":"C02659","MS1 Composite Spectrum":"(86.0597, 2222.03)(188.1385, 2797.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetosyringone","Annotations":"Acetosyringone [ C10 H12 O4, overall=47.22, db=47.22, CAS ID=2478-38-8, KEGG ID=C10664, METLIN ID=43832 ]","CAS Number":"2478-38-8","ChEBI ID":"","Compound Name":"Acetosyringone","Ionization mode":"-","Mass":"196.0744","Retention Time":"5.783","Score":"47.22","KEGG ID":"C10664","MS1 Composite Spectrum":"(391.144, 1058.16)(195.066, 1549.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylagmatine","Annotations":"Acetylagmatine [ C7 H16 N4 O, overall=60.55, db=60.55, CAS ID=3031-89-8, KEGG ID=C02131, METLIN ID=65718 ]","CAS Number":"3031-89-8","ChEBI ID":"","Compound Name":"Acetylagmatine","Ionization mode":"+","Mass":"194.1147","Retention Time":"3.035","Score":"60.55","KEGG ID":"C02131","MS1 Composite Spectrum":"(195.1219, 12211.57)(196.1184, 2184.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylagmatine +1.765","Annotations":"Acetylagmatine [ C7 H16 N4 O, overall=47.09, db=47.09, CAS ID=3031-89-8, KEGG ID=C02131, METLIN ID=65718 ]","CAS Number":"3031-89-8","ChEBI ID":"","Compound Name":"Acetylagmatine +1.765","Ionization mode":"+","Mass":"172.1327","Retention Time":"1.765","Score":"47.09","KEGG ID":"C02131","MS1 Composite Spectrum":"(195.1221, 4055.92)(173.14, 4483.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylcholine +1.187","Annotations":"Acetylcholine [ C7 H16 N O2, overall=47.60, db=47.60, CAS ID=51-84-3, KEGG ID=C01996, METLIN ID=57, HMP ID=HMDB00895 ]","CAS Number":"51-84-3","ChEBI ID":"","Compound Name":"Acetylcholine +1.187","Ionization mode":"+","Mass":"145.1106","Retention Time":"1.187","Score":"47.6","KEGG ID":"C01996","MS1 Composite Spectrum":"(128.1062, 1179.99)(168.1019, 2134.08)(146.1175, 4870.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N O2","Frequency":"1","HMP ID":"HMDB00895","LMP ID":""},{"Metabolite":"Acetyl-DL-Valine","Annotations":"Acetyl-DL-Valine [ C7 H13 N O3, overall=4.73, db=4.73, CAS ID=3067-19-4, METLIN ID=73550 ]","CAS Number":"3067-19-4","ChEBI ID":"","Compound Name":"Acetyl-DL-Valine","Ionization mode":"+","Mass":"159.0911","Retention Time":"3.767","Score":"4.73","KEGG ID":"","MS1 Composite Spectrum":"(341.1727, 6820.15)(160.0977, 3060.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenic acids +1.678","Annotations":"Acetylenic acids [ C16 H20 O2, overall=23.78, db=23.78, Lipid ID=LMFA01030703, METLIN ID=74304 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids +1.678","Ionization mode":"+","Mass":"244.1434","Retention Time":"1.678","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(267.1343, 3677.49)(245.1497, 5731.01)(246.1441, 1379.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030703"},{"Metabolite":"Acetylenic acids +3.583","Annotations":"Acetylenic acids [ C16 H20 O2, overall=23.77, db=23.77, Lipid ID=LMFA01030703, METLIN ID=74304 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids +3.583","Ionization mode":"+","Mass":"244.1444","Retention Time":"3.583","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(267.1343, 1595.2)(245.1508, 2169.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030703"},{"Metabolite":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- +3.778","Annotations":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- [ C17 H26 O3, overall=64.50, db=64.50, Lipid ID=LMFA01050258, METLIN ID=74623 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- +3.778","Ionization mode":"+","Mass":"300.1686","Retention Time":"3.778","Score":"64.5","KEGG ID":"","MS1 Composite Spectrum":"(301.1759, 14099.66)(302.177, 3227.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050258"},{"Metabolite":"Acetylhydrazinopthalazinone","Annotations":"Acetylhydrazinopthalazinone [ C11 H11 N3 O2, overall=56.90, db=56.90, CAS ID=, METLIN ID=3165 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylhydrazinopthalazinone","Ionization mode":"+","Mass":"234.1109","Retention Time":"3.134","Score":"56.9","KEGG ID":"","MS1 Composite Spectrum":"(235.1182, 3038.79)(236.1256, 792.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylisoniazid","Annotations":"Acetylisoniazid [ C8 H9 N3 O2, overall=43.51, db=43.51, CAS ID=1078-38-2, KEGG ID=C07585, METLIN ID=850 ]","CAS Number":"1078-38-2","ChEBI ID":"","Compound Name":"Acetylisoniazid","Ionization mode":"+","Mass":"179.0682","Retention Time":"1.394","Score":"43.51","KEGG ID":"C07585","MS1 Composite Spectrum":"(197.1024, 2666.22)(376.1679, 1383.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylisoniazid +1.396","Annotations":"Acetylisoniazid [ C8 H9 N3 O2, overall=46.77, db=46.77, CAS ID=1078-38-2, KEGG ID=C07585, METLIN ID=850 ]","CAS Number":"1078-38-2","ChEBI ID":"","Compound Name":"Acetylisoniazid +1.396","Ionization mode":"+","Mass":"196.0952","Retention Time":"1.396","Score":"46.77","KEGG ID":"C07585","MS1 Composite Spectrum":"(197.1029, 3463.72)(393.1947, 1651.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylpseudotropine","Annotations":"Acetylpseudotropine [ C10 H17 N O2, overall=67.28, db=67.28, CAS ID=3423-26-5, KEGG ID=C12453, METLIN ID=64446 ]","CAS Number":"3423-26-5","ChEBI ID":"","Compound Name":"Acetylpseudotropine","Ionization mode":"+","Mass":"183.1276","Retention Time":"4.101","Score":"67.28","KEGG ID":"C12453","MS1 Composite Spectrum":"(184.1349, 8239.62)(185.1388, 1302.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylpyruvate","Annotations":"Acetylpyruvate [ C5 H6 O4, overall=99.43, db=99.43, KEGG ID=C02132, METLIN ID=65719 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylpyruvate","Ionization mode":"+","Mass":"130.0269","Retention Time":"0.953","Score":"99.43","KEGG ID":"C02132","MS1 Composite Spectrum":"(131.0325, 1384.96)(148.0607, 627721.5)(149.0637, 38554.79)(150.0674, 6235.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylshikonin +5.944","Annotations":"Acetylshikonin [ C18 H18 O6, overall=73.53, db=73.53, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin +5.944","Ionization mode":"+","Mass":"330.111","Retention Time":"5.944","Score":"73.53","KEGG ID":"C17413","MS1 Composite Spectrum":"(353.1008, 3306.0)(348.1445, 6954.53)(349.1506, 1629.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylshikonin -5.121","Annotations":"Acetylshikonin [ C18 H18 O6, overall=47.44, db=47.44, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin -5.121","Ionization mode":"-","Mass":"330.1101","Retention Time":"5.121","Score":"47.44","KEGG ID":"C17413","MS1 Composite Spectrum":"(329.1033, 1791.89)(375.1074, 1306.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetyltryptophanamide","Annotations":"Acetyltryptophanamide [ C13 H15 N3 O2, overall=60.35, db=60.35, CAS ID=2382-79-8, METLIN ID=44265 ]","CAS Number":"2382-79-8","ChEBI ID":"","Compound Name":"Acetyltryptophanamide","Ionization mode":"+","Mass":"262.1436","Retention Time":"3.342","Score":"60.35","KEGG ID":"","MS1 Composite Spectrum":"(263.1509, 5292.11)(264.1509, 1481.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acitretin","Annotations":"Acitretin [ C21 H26 O3, overall=56.90, db=56.90, CAS ID=55079-83-9, METLIN ID=564 ]","CAS Number":"55079-83-9","ChEBI ID":"","Compound Name":"Acitretin","Ionization mode":"+","Mass":"348.1709","Retention Time":"4.799","Score":"56.9","KEGG ID":"","MS1 Composite Spectrum":"(349.1782, 3120.6)(350.1796, 1412.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acitretin +4.535","Annotations":"Acitretin [ C21 H26 O3, overall=63.86, db=63.86, CAS ID=55079-83-9, METLIN ID=564 ]","CAS Number":"55079-83-9","ChEBI ID":"","Compound Name":"Acitretin +4.535","Ionization mode":"+","Mass":"348.1692","Retention Time":"4.535","Score":"63.86","KEGG ID":"","MS1 Composite Spectrum":"(349.1765, 3741.46)(350.1806, 1382.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acitretin Ro 23-4750","Annotations":"Acitretin Ro 23-4750 [ C21 H26 O4, overall=23.26, db=23.26, CAS ID=121785-73-7, METLIN ID=626 ]","CAS Number":"121785-73-7","ChEBI ID":"","Compound Name":"Acitretin Ro 23-4750","Ionization mode":"+","Mass":"342.1862","Retention Time":"1.622","Score":"23.26","KEGG ID":"","MS1 Composite Spectrum":"(343.1937, 2385.69)(360.2196, 1700.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aclarubicin","Annotations":"Aclarubicin [ C42 H53 N O15, overall=68.19, db=68.19, CAS ID=57576-44-0, KEGG ID=C18638, METLIN ID=551 ]","CAS Number":"57576-44-0","ChEBI ID":"","Compound Name":"Aclarubicin","Ionization mode":"-","Mass":"871.3646","Retention Time":"0.894","Score":"68.19","KEGG ID":"C18638","MS1 Composite Spectrum":"(870.3573, 4177.44)(871.3586, 2078.42)(872.3618, 3262.08)(873.3588, 1289.45)(874.3603, 2279.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H53 N O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acrophylline","Annotations":"Acrophylline [ C17 H17 N O3, overall=27.92, db=27.92, CAS ID=18904-40-0, KEGG ID=C10634, METLIN ID=68449 ]","CAS Number":"18904-40-0","ChEBI ID":"","Compound Name":"Acrophylline","Ionization mode":"+","Mass":"283.1187","Retention Time":"3.267","Score":"27.92","KEGG ID":"C10634","MS1 Composite Spectrum":"(284.1255, 4375.72)(301.1542, 2706.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Actinidine +1.397","Annotations":"Actinidine [ C10 H13 N, overall=47.33, db=47.33, CAS ID=524-03-8, KEGG ID=C09910, METLIN ID=68002 ]","CAS Number":"524-03-8","ChEBI ID":"","Compound Name":"Actinidine +1.397","Ionization mode":"+","Mass":"169.0862","Retention Time":"1.397","Score":"47.33","KEGG ID":"C09910","MS1 Composite Spectrum":"(170.0938, 15676.62)(339.1768, 2581.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +3.264","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=55.93, db=55.93, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +3.264","Ionization mode":"+","Mass":"251.1167","Retention Time":"3.264","Score":"55.93","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.124, 5603.16)(253.1251, 1795.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +3.766","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=70.65, db=70.65, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +3.766","Ionization mode":"+","Mass":"251.1174","Retention Time":"3.766","Score":"70.65","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1246, 7126.81)(253.1258, 1374.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +4.19","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=51.23, db=51.23, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +4.19","Ionization mode":"+","Mass":"251.1176","Retention Time":"4.19","Score":"51.23","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1249, 7244.17)(253.124, 2166.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +4.508","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=97.43, db=97.43, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +4.508","Ionization mode":"+","Mass":"251.1164","Retention Time":"4.508","Score":"97.43","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1237, 101600.32)(253.1273, 15556.3)(254.1288, 2847.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aerobactin","Annotations":"Aerobactin [ C22 H36 N4 O13, overall=94.08, db=94.08, CAS ID=26198-65-2, KEGG ID=C05554, METLIN ID=7008, HMP ID=HMDB04051 ]","CAS Number":"26198-65-2","ChEBI ID":"","Compound Name":"Aerobactin","Ionization mode":"+","Mass":"586.2105","Retention Time":"3.096","Score":"94.08","KEGG ID":"C05554","MS1 Composite Spectrum":"(587.2178, 14223.9)(588.2216, 3582.35)(589.2212, 1346.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 N4 O13","Frequency":"1","HMP ID":"HMDB04051","LMP ID":""},{"Metabolite":"Aerobactin -6.809","Annotations":"Aerobactin [ C22 H36 N4 O13, overall=38.37, db=38.37, CAS ID=26198-65-2, KEGG ID=C05554, METLIN ID=7008, HMP ID=HMDB04051 ]","CAS Number":"26198-65-2","ChEBI ID":"","Compound Name":"Aerobactin -6.809","Ionization mode":"-","Mass":"564.2254","Retention Time":"6.809","Score":"38.37","KEGG ID":"C05554","MS1 Composite Spectrum":"(563.2181, 2001.09)(564.2349, 1236.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 N4 O13","Frequency":"1","HMP ID":"HMDB04051","LMP ID":""},{"Metabolite":"Aflatoxin B1exo-8,9-epoxide-GSH +13.646","Annotations":"Aflatoxin B1exo-8,9-epoxide-GSH [ C27 H29 N3 O13 S, overall=48.93, db=48.93, Lipid ID=LMPK10000005, KEGG ID=C11278, METLIN ID=41053 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Aflatoxin B1exo-8,9-epoxide-GSH +13.646","Ionization mode":"+","Mass":"635.142","Retention Time":"13.646","Score":"48.93","KEGG ID":"C11278","MS1 Composite Spectrum":"(636.1493, 2591.53)(637.1479, 1378.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 N3 O13 S","Frequency":"1","HMP ID":"","LMP ID":"LMPK10000005"},{"Metabolite":"AG-1296","Annotations":"AG-1296 [ C16 H14 N2 O2, overall=50.98, db=50.98, CAS ID=146535-11-7, METLIN ID=45283 ]","CAS Number":"146535-11-7","ChEBI ID":"","Compound Name":"AG-1296","Ionization mode":"+","Mass":"283.1342","Retention Time":"4.944","Score":"50.98","KEGG ID":"","MS1 Composite Spectrum":"(284.1415, 4354.26)(285.1371, 1788.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AG-1296 +3.194","Annotations":"AG-1296 [ C16 H14 N2 O2, overall=41.01, db=41.01, CAS ID=146535-11-7, METLIN ID=45283 ]","CAS Number":"146535-11-7","ChEBI ID":"","Compound Name":"AG-1296 +3.194","Ionization mode":"+","Mass":"266.1022","Retention Time":"3.194","Score":"41.01","KEGG ID":"","MS1 Composite Spectrum":"(289.0934, 2190.05)(284.1346, 2119.45)(285.1461, 795.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AG-1296 +6.511","Annotations":"AG-1296 [ C16 H14 N2 O2, overall=57.81, db=57.81, CAS ID=146535-11-7, METLIN ID=45283 ]","CAS Number":"146535-11-7","ChEBI ID":"","Compound Name":"AG-1296 +6.511","Ionization mode":"+","Mass":"283.133","Retention Time":"6.511","Score":"57.81","KEGG ID":"","MS1 Composite Spectrum":"(284.1402, 8872.16)(285.1397, 2868.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AG-370 +3.371","Annotations":"AG-370 [ C15 H9 N5, overall=79.46, db=79.46, CAS ID=134036-53-6, METLIN ID=45281 ]","CAS Number":"134036-53-6","ChEBI ID":"","Compound Name":"AG-370 +3.371","Ionization mode":"+","Mass":"259.0862","Retention Time":"3.371","Score":"79.46","KEGG ID":"","MS1 Composite Spectrum":"(260.0935, 12372.6)(261.0962, 2946.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H9 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AGC","Annotations":"AGC [ C15 H25 N O3 S, overall=49.59, db=49.59, CAS ID=, METLIN ID=43439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"AGC","Ionization mode":"+","Mass":"299.1586","Retention Time":"1.621","Score":"49.59","KEGG ID":"","MS1 Composite Spectrum":"(300.1658, 8540.44)(301.1572, 3571.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ajmaline","Annotations":"Ajmaline [ C20 H26 N2 O2, overall=65.87, db=65.87, CAS ID=4360-12-7, KEGG ID=C06542, METLIN ID=3456 ]","CAS Number":"12/7/4360","ChEBI ID":"","Compound Name":"Ajmaline","Ionization mode":"+","Mass":"348.1803","Retention Time":"5.053","Score":"65.87","KEGG ID":"C06542","MS1 Composite Spectrum":"(349.1875, 4558.63)(350.1911, 1552.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ajugalactone","Annotations":"ajugalactone [ C29 H40 O8, overall=65.28, db=65.28, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ajugalactone","Ionization mode":"-","Mass":"516.2741","Retention Time":"7.343","Score":"65.28","KEGG ID":"C08810","MS1 Composite Spectrum":"(515.2668, 2392.62)(516.2724, 768.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST01040152"},{"Metabolite":"Akeboside Ste -9.059","Annotations":"Akeboside Ste [ C47 H76 O16, overall=65.19, db=65.19, KEGG ID=C17548, METLIN ID=71776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Akeboside Ste -9.059","Ionization mode":"-","Mass":"896.5141","Retention Time":"9.059","Score":"65.19","KEGG ID":"C17548","MS1 Composite Spectrum":"(895.5068, 2306.07)(896.5138, 1345.88)(897.5094, 1171.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H76 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aknadicine","Annotations":"Aknadicine [ C19 H23 N O5, overall=36.23, db=36.23, CAS ID=24148-89-8, KEGG ID=C09325, METLIN ID=67603 ]","CAS Number":"24148-89-8","ChEBI ID":"","Compound Name":"Aknadicine","Ionization mode":"+","Mass":"345.1592","Retention Time":"3.254","Score":"36.23","KEGG ID":"C09325","MS1 Composite Spectrum":"(368.1489, 2032.19)(346.1661, 1310.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AK-toxin I","Annotations":"AK-toxin I [ C23 H27 N O6, overall=37.24, db=37.24, CAS ID=85146-09-4, KEGG ID=C16787, METLIN ID=71341 ]","CAS Number":"85146-09-4","ChEBI ID":"","Compound Name":"AK-toxin I","Ionization mode":"-","Mass":"413.186","Retention Time":"6.889","Score":"37.24","KEGG ID":"C16787","MS1 Composite Spectrum":"(412.1787, 11933.7)(458.184, 914.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ala His","Annotations":"Ala Ala His [ C12 H19 N5 O4, overall=44.03, db=44.03, METLIN ID=23150 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ala His","Ionization mode":"+","Mass":"319.1248","Retention Time":"1.624","Score":"44.03","KEGG ID":"","MS1 Composite Spectrum":"(320.1319, 2237.62)(639.2575, 1448.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ala Pro +3.224","Annotations":"Ala Ala Pro [ C11 H19 N3 O4, overall=53.29, db=53.29, METLIN ID=18414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ala Pro +3.224","Ionization mode":"+","Mass":"257.1378","Retention Time":"3.224","Score":"53.29","KEGG ID":"","MS1 Composite Spectrum":"(280.1294, 1199.58)(258.1447, 5810.89)(259.1504, 1816.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ala Ser","Annotations":"Ala Ala Ser [ C9 H17 N3 O5, overall=29.07, db=29.07, METLIN ID=18129 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ala Ser","Ionization mode":"+","Mass":"269.0991","Retention Time":"1.097","Score":"29.07","KEGG ID":"","MS1 Composite Spectrum":"(270.1064, 3068.45)(271.0996, 1349.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Asn Asn","Annotations":"Ala Asn Asn [ C11 H19 N5 O6, overall=48.54, db=48.54, METLIN ID=23271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Asn Asn","Ionization mode":"+","Mass":"334.1635","Retention Time":"3.645","Score":"48.54","KEGG ID":"","MS1 Composite Spectrum":"(335.1708, 3871.5)(336.1634, 1308.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Asn Val +3.232","Annotations":"Ala Asn Val [ C12 H22 N4 O5, overall=43.29, db=43.29, METLIN ID=17844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Asn Val +3.232","Ionization mode":"+","Mass":"302.1605","Retention Time":"3.232","Score":"43.29","KEGG ID":"","MS1 Composite Spectrum":"(303.1677, 3134.84)(304.1623, 1664.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Gly Leu","Annotations":"Ala Gly Leu [ C11 H21 N3 O4, overall=43.65, db=43.65, METLIN ID=22917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Gly Leu","Ionization mode":"+","Mass":"259.1542","Retention Time":"3.1","Score":"43.65","KEGG ID":"","MS1 Composite Spectrum":"(282.1436, 3554.32)(260.1615, 8358.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Gly Leu +3.421","Annotations":"Ala Gly Leu [ C11 H21 N3 O4, overall=45.02, db=45.02, METLIN ID=22917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Gly Leu +3.421","Ionization mode":"+","Mass":"259.1544","Retention Time":"3.421","Score":"45.02","KEGG ID":"","MS1 Composite Spectrum":"(282.145, 1347.0)(260.1613, 4308.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala His His +1.669","Annotations":"Ala His His [ C15 H21 N7 O4, overall=79.06, db=79.06, METLIN ID=21240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala His His +1.669","Ionization mode":"+","Mass":"363.1639","Retention Time":"1.669","Score":"79.06","KEGG ID":"","MS1 Composite Spectrum":"(364.1712, 12630.43)(365.1748, 2275.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N7 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ile Ile +3.861","Annotations":"Ala Ile Ile [ C15 H29 N3 O4, overall=85.55, db=85.55, METLIN ID=18363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ile Ile +3.861","Ionization mode":"+","Mass":"315.216","Retention Time":"3.861","Score":"85.55","KEGG ID":"","MS1 Composite Spectrum":"(316.2233, 13586.27)(317.2261, 2558.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Lys Lys","Annotations":"Ala Lys Lys [ C15 H31 N5 O4, overall=59.71, db=59.71, METLIN ID=15715 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Lys Lys","Ionization mode":"+","Mass":"367.2212","Retention Time":"3.154","Score":"59.71","KEGG ID":"","MS1 Composite Spectrum":"(368.2285, 5573.01)(369.2259, 1635.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Phe Ala +4.436","Annotations":"Ala Phe Ala [ C15 H21 N3 O4, overall=59.85, db=59.85, METLIN ID=21897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Phe Ala +4.436","Ionization mode":"+","Mass":"324.1813","Retention Time":"4.436","Score":"59.85","KEGG ID":"","MS1 Composite Spectrum":"(325.1886, 10663.35)(326.1843, 3051.1)(327.1919, 7384.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Phe Ala +5.032","Annotations":"Ala Phe Ala [ C15 H21 N3 O4, overall=76.19, db=76.19, METLIN ID=21897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Phe Ala +5.032","Ionization mode":"+","Mass":"307.1534","Retention Time":"5.032","Score":"76.19","KEGG ID":"","MS1 Composite Spectrum":"(330.1382, 1103.56)(325.1875, 17854.45)(326.1922, 3969.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Pro Asn +1.113","Annotations":"Ala Pro Asn [ C12 H20 N4 O5, overall=57.04, db=57.04, METLIN ID=17613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Pro Asn +1.113","Ionization mode":"+","Mass":"300.1434","Retention Time":"1.113","Score":"57.04","KEGG ID":"","MS1 Composite Spectrum":"(301.1506, 6371.89)(302.1457, 1847.98)(303.1569, 2494.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Pro Asn +3.096","Annotations":"Ala Pro Asn [ C12 H20 N4 O5, overall=57.87, db=57.87, METLIN ID=17613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Pro Asn +3.096","Ionization mode":"+","Mass":"300.1443","Retention Time":"3.096","Score":"57.87","KEGG ID":"","MS1 Composite Spectrum":"(301.1516, 6068.82)(302.1475, 1925.75)(303.1545, 1634.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ser Gln","Annotations":"Ala Ser Gln [ C11 H20 N4 O6, overall=59.08, db=59.08, METLIN ID=17525 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Gln","Ionization mode":"+","Mass":"326.1199","Retention Time":"5.849","Score":"59.08","KEGG ID":"","MS1 Composite Spectrum":"(327.1271, 4125.5)(328.1302, 2020.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ser Ile","Annotations":"Ala Ser Ile [ C12 H23 N3 O5, overall=78.81, db=78.81, METLIN ID=17654 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Ile","Ionization mode":"+","Mass":"289.1641","Retention Time":"3.11","Score":"78.81","KEGG ID":"","MS1 Composite Spectrum":"(290.1714, 10083.11)(291.1736, 1991.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ser Ile +3.763","Annotations":"Ala Ser Ile [ C12 H23 N3 O5, overall=46.88, db=46.88, METLIN ID=17654 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Ile +3.763","Ionization mode":"+","Mass":"289.1643","Retention Time":"3.763","Score":"46.88","KEGG ID":"","MS1 Composite Spectrum":"(312.1537, 2604.72)(290.1715, 3972.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ser Ile +3.85","Annotations":"Ala Ser Ile [ C12 H23 N3 O5, overall=65.12, db=65.12, METLIN ID=17654 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Ile +3.85","Ionization mode":"+","Mass":"289.1642","Retention Time":"3.85","Score":"65.12","KEGG ID":"","MS1 Composite Spectrum":"(312.1534, 3574.63)(290.1716, 5283.98)(291.1764, 1245.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ser Ile -3.091","Annotations":"Ala Ser Ile [ C12 H23 N3 O5, overall=74.07, db=74.07, METLIN ID=17654 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Ile -3.091","Ionization mode":"-","Mass":"289.1632","Retention Time":"3.091","Score":"74.07","KEGG ID":"","MS1 Composite Spectrum":"(288.1559, 3890.0)(289.1589, 851.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ser Pro","Annotations":"Ala Ser Pro [ C11 H19 N3 O5, overall=80.00, db=80.00, METLIN ID=22708 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ser Pro","Ionization mode":"+","Mass":"273.1328","Retention Time":"3.005","Score":"80","KEGG ID":"","MS1 Composite Spectrum":"(274.1401, 8361.93)(275.1427, 1529.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Thr His","Annotations":"Ala Thr His [ C13 H21 N5 O5, overall=52.17, db=52.17, METLIN ID=23246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Thr His","Ionization mode":"+","Mass":"327.1525","Retention Time":"4.263","Score":"52.17","KEGG ID":"","MS1 Composite Spectrum":"(328.1598, 2988.97)(329.1638, 1343.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Thr Leu","Annotations":"Ala Thr Leu [ C13 H25 N3 O5, overall=69.53, db=69.53, METLIN ID=20518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Thr Leu","Ionization mode":"+","Mass":"303.18","Retention Time":"3.708","Score":"69.53","KEGG ID":"","MS1 Composite Spectrum":"(326.1692, 3272.28)(304.1872, 8543.23)(305.1852, 1801.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Thr Leu +3.796","Annotations":"Ala Thr Leu [ C13 H25 N3 O5, overall=74.71, db=74.71, METLIN ID=20518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Thr Leu +3.796","Ionization mode":"+","Mass":"303.1805","Retention Time":"3.796","Score":"74.71","KEGG ID":"","MS1 Composite Spectrum":"(326.1706, 2348.74)(304.1875, 9803.58)(305.1882, 2010.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp","Annotations":"Ala Trp [ C14 H17 N3 O3, overall=16.09, db=16.09, METLIN ID=23921 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp","Ionization mode":"+","Mass":"275.1301","Retention Time":"3.26","Score":"16.09","KEGG ID":"","MS1 Composite Spectrum":"(298.1199, 4620.38)(276.1358, 2225.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp Arg","Annotations":"Ala Trp Arg [ C20 H29 N7 O4, overall=47.62, db=47.62, METLIN ID=23414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp Arg","Ionization mode":"+","Mass":"453.2094","Retention Time":"11.56","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(454.2173, 5757.42)(907.4236, 4679.28)(908.4257, 2834.51)(909.4262, 1264.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N7 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Tyr Phe","Annotations":"Ala Tyr Phe [ C21 H25 N3 O5, overall=78.44, db=78.44, METLIN ID=22528 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Tyr Phe","Ionization mode":"+","Mass":"416.2061","Retention Time":"3.412","Score":"78.44","KEGG ID":"","MS1 Composite Spectrum":"(417.2133, 14398.27)(418.2157, 4216.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Val Lys","Annotations":"Ala Val Lys [ C14 H28 N4 O4, overall=83.87, db=83.87, METLIN ID=20574 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Val Lys","Ionization mode":"+","Mass":"316.2116","Retention Time":"1.324","Score":"83.87","KEGG ID":"","MS1 Composite Spectrum":"(317.2188, 18863.5)(318.2214, 3672.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Val Lys +1.625","Annotations":"Ala Val Lys [ C14 H28 N4 O4, overall=59.10, db=59.10, METLIN ID=20574 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Val Lys +1.625","Ionization mode":"+","Mass":"316.2111","Retention Time":"1.625","Score":"59.1","KEGG ID":"","MS1 Composite Spectrum":"(317.2184, 6185.59)(318.2172, 1705.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Val Phe","Annotations":"Ala Val Phe [ C17 H25 N3 O4, overall=47.14, db=47.14, METLIN ID=17819 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Val Phe","Ionization mode":"+","Mass":"357.1694","Retention Time":"3.062","Score":"47.14","KEGG ID":"","MS1 Composite Spectrum":"(358.1767, 3535.09)(359.175, 1599.32)(360.1671, 1377.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Val Phe +4.109","Annotations":"Ala Val Phe [ C17 H25 N3 O4, overall=51.59, db=51.59, METLIN ID=17819 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Val Phe +4.109","Ionization mode":"+","Mass":"335.1846","Retention Time":"4.109","Score":"51.59","KEGG ID":"","MS1 Composite Spectrum":"(336.1919, 9939.07)(337.1911, 3723.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala-Ala-OH","Annotations":"Ala-Ala-OH [ C11 H12 N2 O6, overall=43.05, db=43.05, METLIN ID=64981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala-Ala-OH","Ionization mode":"+","Mass":"286.0788","Retention Time":"1.361","Score":"43.05","KEGG ID":"","MS1 Composite Spectrum":"(269.0757, 2910.21)(287.0851, 1057.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alamarine","Annotations":"Alamarine [ C19 H18 N2 O4, overall=81.68, db=81.68, CAS ID=77156-18-4, KEGG ID=C09326, METLIN ID=67604 ]","CAS Number":"77156-18-4","ChEBI ID":"","Compound Name":"Alamarine","Ionization mode":"+","Mass":"360.108","Retention Time":"5.426","Score":"81.68","KEGG ID":"C09326","MS1 Composite Spectrum":"(361.1162, 7903.18)(362.1205, 1457.07)(721.2167, 2635.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alangicine","Annotations":"Alangicine [ C28 H36 N2 O5, overall=72.27, db=72.27, CAS ID=16531-04-7, KEGG ID=C09327, METLIN ID=67605 ]","CAS Number":"16531-04-7","ChEBI ID":"","Compound Name":"Alangicine","Ionization mode":"+","Mass":"502.2424","Retention Time":"5.748","Score":"72.27","KEGG ID":"C09327","MS1 Composite Spectrum":"(503.2497, 19432.49)(504.2532, 5305.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alanylclavam","Annotations":"Alanylclavam [ C8 H12 N2 O4, overall=47.35, db=47.35, KEGG ID=C17360, METLIN ID=71634 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Alanylclavam","Ionization mode":"+","Mass":"200.0791","Retention Time":"1.614","Score":"47.35","KEGG ID":"C17360","MS1 Composite Spectrum":"(423.1484, 3581.57)(201.0849, 1462.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alatolide","Annotations":"alatolide [ C19 H26 O6, overall=78.52, db=78.52, KEGG ID=C09290, METLIN ID=53391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alatolide","Ionization mode":"-","Mass":"350.1723","Retention Time":"6.637","Score":"78.52","KEGG ID":"C09290","MS1 Composite Spectrum":"(349.165, 3665.5)(350.1672, 865.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"albendazole (IV) 1H-Benzimidazol-2-amine","Annotations":"albendazole (IV) 1H-Benzimidazol-2-amine [ C10 H13 N3 O2 S, overall=73.60, db=73.60, CAS ID=80983-34-2, KEGG ID=C16627, METLIN ID=797 ]","CAS Number":"80983-34-2","ChEBI ID":"","Compound Name":"albendazole (IV) 1H-Benzimidazol-2-amine","Ionization mode":"-","Mass":"285.0776","Retention Time":"4.057","Score":"73.6","KEGG ID":"C16627","MS1 Composite Spectrum":"(284.0703, 4821.56)(285.0735, 768.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"albendazole sulfone","Annotations":"albendazole sulfone [ C12 H15 N3 O3 S, overall=73.29, db=73.29, CAS ID=, KEGG ID=C02809, METLIN ID=794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"albendazole sulfone","Ionization mode":"+","Mass":"298.1101","Retention Time":"4.227","Score":"73.29","KEGG ID":"C02809","MS1 Composite Spectrum":"(299.1174, 13129.82)(300.1213, 2309.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N3 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -6.707","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=76.25, db=76.25, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -6.707","Ionization mode":"-","Mass":"476.2739","Retention Time":"6.707","Score":"76.25","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2666, 5024.95)(476.2695, 1605.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -6.903","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=76.96, db=76.96, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -6.903","Ionization mode":"-","Mass":"462.26","Retention Time":"6.903","Score":"76.96","KEGG ID":"C08005","MS1 Composite Spectrum":"(461.2528, 8045.0)(462.2559, 2402.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -7.292","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=65.91, db=65.91, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -7.292","Ionization mode":"-","Mass":"476.2733","Retention Time":"7.292","Score":"65.91","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.266, 2376.94)(476.2682, 851.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -7.766","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=91.66, db=91.66, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -7.766","Ionization mode":"-","Mass":"476.2735","Retention Time":"7.766","Score":"91.66","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2662, 12066.8)(476.2699, 3733.1)(477.2744, 1008.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -8.154","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=73.28, db=73.28, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -8.154","Ionization mode":"-","Mass":"476.2738","Retention Time":"8.154","Score":"73.28","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2665, 2784.18)(476.2697, 946.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alliogenin","Annotations":"Alliogenin [ C27 H44 O6, overall=70.22, db=70.22, Lipid ID=LMST01080013, METLIN ID=84170 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Alliogenin","Ionization mode":"-","Mass":"510.3173","Retention Time":"6.77","Score":"70.22","KEGG ID":"","MS1 Composite Spectrum":"(509.31, 4083.52)(510.3156, 1305.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST01080013"},{"Metabolite":"Allogibberic acid +3.6","Annotations":"Allogibberic acid [ C18 H20 O3, overall=76.17, db=76.17, CAS ID=427-79-2, KEGG ID=C09061, METLIN ID=67394 ]","CAS Number":"427-79-2","ChEBI ID":"","Compound Name":"Allogibberic acid +3.6","Ionization mode":"+","Mass":"306.1218","Retention Time":"3.6","Score":"76.17","KEGG ID":"C09061","MS1 Composite Spectrum":"(307.1291, 9458.86)(308.1349, 2055.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allopumiliotoxin 267A +0.931","Annotations":"Allopumiliotoxin 267A [ C16 H29 N O2, overall=68.86, db=68.86, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ]","CAS Number":"73376-38-2","ChEBI ID":"","Compound Name":"Allopumiliotoxin 267A +0.931","Ionization mode":"+","Mass":"289.2005","Retention Time":"0.931","Score":"68.86","KEGG ID":"C20034","MS1 Composite Spectrum":"(290.2078, 11414.66)(291.2083, 2266.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allopumiliotoxin 267A +10.211","Annotations":"Allopumiliotoxin 267A [ C16 H29 N O2, overall=47.58, db=47.58, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ]","CAS Number":"73376-38-2","ChEBI ID":"","Compound Name":"Allopumiliotoxin 267A +10.211","Ionization mode":"+","Mass":"285.2305","Retention Time":"10.211","Score":"47.58","KEGG ID":"C20034","MS1 Composite Spectrum":"(268.2272, 2728.56)(286.2376, 1275.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allopumiliotoxin 267A +5.698","Annotations":"Allopumiliotoxin 267A [ C16 H29 N O2, overall=71.39, db=71.39, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ]","CAS Number":"73376-38-2","ChEBI ID":"","Compound Name":"Allopumiliotoxin 267A +5.698","Ionization mode":"+","Mass":"284.2466","Retention Time":"5.698","Score":"71.39","KEGG ID":"C20034","MS1 Composite Spectrum":"(285.2538, 7102.42)(286.2565, 2007.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allopumiliotoxin 267A +8.249","Annotations":"Allopumiliotoxin 267A [ C16 H29 N O2, overall=84.15, db=84.15, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ]","CAS Number":"73376-38-2","ChEBI ID":"","Compound Name":"Allopumiliotoxin 267A +8.249","Ionization mode":"+","Mass":"284.2471","Retention Time":"8.249","Score":"84.15","KEGG ID":"C20034","MS1 Composite Spectrum":"(285.2544, 52751.73)(286.2575, 10289.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allosamidine","Annotations":"Allosamidine [ C25 H42 N4 O14, overall=38.33, db=38.33, CAS ID=103782-08-7, KEGG ID=C05346, METLIN ID=66309 ]","CAS Number":"103782-08-7","ChEBI ID":"","Compound Name":"Allosamidine","Ionization mode":"+","Mass":"639.2956","Retention Time":"8.727","Score":"38.33","KEGG ID":"C05346","MS1 Composite Spectrum":"(640.3029, 1638.84)(641.3139, 1357.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 N4 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allosamidine +3.333","Annotations":"Allosamidine [ C25 H42 N4 O14, overall=72.58, db=72.58, CAS ID=103782-08-7, KEGG ID=C05346, METLIN ID=66309 ]","CAS Number":"103782-08-7","ChEBI ID":"","Compound Name":"Allosamidine +3.333","Ionization mode":"+","Mass":"644.25","Retention Time":"3.333","Score":"72.58","KEGG ID":"C05346","MS1 Composite Spectrum":"(645.2573, 6548.0)(646.2602, 1717.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 N4 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"all-trans-Dehydroretinal","Annotations":"all-trans-Dehydroretinal [ C20 H26 O, overall=68.79, db=68.79, Lipid ID=LMPR01090006, KEGG ID=C05918, METLIN ID=41502 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-Dehydroretinal","Ionization mode":"+","Mass":"304.1794","Retention Time":"9.261","Score":"68.79","KEGG ID":"C05918","MS1 Composite Spectrum":"(305.1867, 7191.72)(306.1963, 2002.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O","Frequency":"1","HMP ID":"","LMP ID":"LMPR01090006"},{"Metabolite":"all-trans-hexaprenyl diphosphate +6.033","Annotations":"all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=49.93, db=49.93, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-hexaprenyl diphosphate +6.033","Ionization mode":"+","Mass":"603.3469","Retention Time":"6.033","Score":"49.93","KEGG ID":"C01230","MS1 Composite Spectrum":"(604.3542, 2013.41)(605.3592, 1525.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"1","HMP ID":"","LMP ID":"LMPR03030005"},{"Metabolite":"all-trans-nonaprenyl diphosphate","Annotations":"all-trans-nonaprenyl diphosphate [ C45 H76 O7 P2, overall=57.24, db=57.24, Lipid ID=LMPR03030007, CAS ID=55497-14-8, KEGG ID=C04145, METLIN ID=3694 ]","CAS Number":"55497-14-8","ChEBI ID":"","Compound Name":"all-trans-nonaprenyl diphosphate","Ionization mode":"+","Mass":"812.4865","Retention Time":"6.097","Score":"57.24","KEGG ID":"C04145","MS1 Composite Spectrum":"(813.4938, 2660.96)(814.4969, 1608.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H76 O7 P2","Frequency":"1","HMP ID":"","LMP ID":"LMPR03030007"},{"Metabolite":"all-trans-pentaprenyl diphosphate","Annotations":"all-trans-pentaprenyl diphosphate [ C25 H44 O7 P2, overall=22.83, db=22.83, KEGG ID=C04217, METLIN ID=53738 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-pentaprenyl diphosphate","Ionization mode":"+","Mass":"518.2519","Retention Time":"8.168","Score":"22.83","KEGG ID":"C04217","MS1 Composite Spectrum":"(541.2409, 2506.65)(519.2593, 3995.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H44 O7 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allyl chloride","Annotations":"Allyl chloride [ C3 H5 Cl, overall=50.02, db=50.02, CAS ID=107-05-1, KEGG ID=C19316, METLIN ID=73026 ]","CAS Number":"107-05-1","ChEBI ID":"","Compound Name":"Allyl chloride","Ionization mode":"+","Mass":"93.0339","Retention Time":"3.241","Score":"50.02","KEGG ID":"C19316","MS1 Composite Spectrum":"(94.0412, 16310.85)(95.0482, 2962.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H5 Cl","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Almotriptan","Annotations":"Almotriptan [ C17 H25 N3 O2 S, overall=39.51, db=39.51, CAS ID=154323-57-6, KEGG ID=D02824, METLIN ID=43879 ]","CAS Number":"154323-57-6","ChEBI ID":"","Compound Name":"Almotriptan","Ionization mode":"+","Mass":"335.1676","Retention Time":"1.051","Score":"39.51","KEGG ID":"D02824","MS1 Composite Spectrum":"(358.1557, 5705.55)(359.152, 1669.95)(336.1757, 8293.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile","Annotations":"alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile [ C15 H12 N2 O, overall=67.84, db=67.84, KEGG ID=C15121, METLIN ID=70612 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile","Ionization mode":"+","Mass":"236.0929","Retention Time":"3.534","Score":"67.84","KEGG ID":"C15121","MS1 Composite Spectrum":"(259.0821, 1768.79)(237.1002, 5445.64)(238.1082, 1154.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha,alpha-dimethylallylcyclolobin","Annotations":"alpha,alpha-dimethylallylcyclolobin [ C21 H24 O5, overall=41.74, db=41.74, Lipid ID=LMPK12080008, METLIN ID=48253 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha,alpha-dimethylallylcyclolobin","Ionization mode":"+","Mass":"356.1612","Retention Time":"1.394","Score":"41.74","KEGG ID":"","MS1 Composite Spectrum":"(357.1682, 3144.22)(374.1956, 2305.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12080008"},{"Metabolite":"alpha-Allokainic acid +3.155","Annotations":"alpha-Allokainic acid [ C10 H15 N O4, overall=47.54, db=47.54, CAS ID=4071-39-0, KEGG ID=C17904, METLIN ID=71936 ]","CAS Number":"4071-39-0","ChEBI ID":"","Compound Name":"alpha-Allokainic acid +3.155","Ionization mode":"+","Mass":"213.1011","Retention Time":"3.155","Score":"47.54","KEGG ID":"C17904","MS1 Composite Spectrum":"(236.0917, 1471.88)(231.1338, 2224.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Amylcinnamaldehyde +3.746","Annotations":"alpha-Amylcinnamaldehyde [ C14 H18 O, overall=44.71, db=44.71, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ]","CAS Number":"122-40-7","ChEBI ID":"","Compound Name":"alpha-Amylcinnamaldehyde +3.746","Ionization mode":"+","Mass":"224.1169","Retention Time":"3.746","Score":"44.71","KEGG ID":"C12288","MS1 Composite Spectrum":"(207.1134, 2324.63)(225.1242, 14233.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Chaconine","Annotations":"alpha-Chaconine [ C45 H73 N O14, overall=62.20, db=62.20, CAS ID=20562-03-2, KEGG ID=C10796, METLIN ID=68584 ]","CAS Number":"20562-03-2","ChEBI ID":"","Compound Name":"alpha-Chaconine","Ionization mode":"+","Mass":"851.5028","Retention Time":"6.787","Score":"62.2","KEGG ID":"C10796","MS1 Composite Spectrum":"(852.5101, 2580.96)(853.5122, 1380.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H73 N O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alpha-D-Fucose +2.345","Annotations":"Alpha-D-Fucose [ C6 H12 O5, overall=44.12, db=44.12, CAS ID=3615-37-0, METLIN ID=24062 ]","CAS Number":"3615-37-0","ChEBI ID":"","Compound Name":"Alpha-D-Fucose +2.345","Ionization mode":"+","Mass":"164.0689","Retention Time":"2.345","Score":"44.12","KEGG ID":"","MS1 Composite Spectrum":"(187.0585, 3322.3)(165.0761, 2680.97)(182.1026, 3260.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine","Annotations":"alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine [ C20 H35 N O16, overall=75.79, db=75.79, KEGG ID=C04847, METLIN ID=66266 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine","Ionization mode":"+","Mass":"567.178","Retention Time":"1.06","Score":"75.79","KEGG ID":"C04847","MS1 Composite Spectrum":"(568.1853, 12223.81)(569.1888, 3201.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H35 N O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine +1.049","Annotations":"alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine [ C20 H35 N O16, overall=47.55, db=47.55, KEGG ID=C04847, METLIN ID=66266 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine +1.049","Ionization mode":"+","Mass":"585.188","Retention Time":"1.049","Score":"47.55","KEGG ID":"C04847","MS1 Composite Spectrum":"(568.185, 5312.73)(586.1943, 2127.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H35 N O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alpha-D-Manp-(1 - 2)-a-D-Manp-(1 - 2)-a-D-Manp-(1 - 3)-b-D-Manp-(1 - 4)-D-GlcNAcp","Annotations":"Alpha-D-Manp-(1 - 2)-a-D-Manp-(1 - 2)-a-D-Manp-(1 - 3)-b-D-Manp-(1 - 4)-D-GlcNAcp [ C26 H45 N O21, overall=57.99, db=57.99, CAS ID=52134-33-5, METLIN ID=58521, HMP ID=HMDB06699 ]","CAS Number":"52134-33-5","ChEBI ID":"","Compound Name":"Alpha-D-Manp-(1 - 2)-a-D-Manp-(1 - 2)-a-D-Manp-(1 - 3)-b-D-Manp-(1 - 4)-D-GlcNAcp","Ionization mode":"-","Mass":"753.2498","Retention Time":"3.448","Score":"57.99","KEGG ID":"","MS1 Composite Spectrum":"(752.2425, 3801.7)(753.2469, 1292.0)(754.2535, 1202.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O21","Frequency":"1","HMP ID":"HMDB06699","LMP ID":""},{"Metabolite":"alpha-Methylstyrene +3.893","Annotations":"alpha-Methylstyrene [ C9 H10, overall=7.82, db=7.82, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ]","CAS Number":"98-83-9","ChEBI ID":"","Compound Name":"alpha-Methylstyrene +3.893","Ionization mode":"+","Mass":"118.0767","Retention Time":"3.893","Score":"7.82","KEGG ID":"C14395","MS1 Composite Spectrum":"(136.1114, 1305.19)(237.1602, 3797.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Methylstyrene +5.387","Annotations":"alpha-Methylstyrene [ C9 H10, overall=47.42, db=47.42, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ]","CAS Number":"98-83-9","ChEBI ID":"","Compound Name":"alpha-Methylstyrene +5.387","Ionization mode":"+","Mass":"136.0889","Retention Time":"5.387","Score":"47.42","KEGG ID":"C14395","MS1 Composite Spectrum":"(119.0857, 8042.16)(137.0961, 2750.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Naphthylacetamide","Annotations":"alpha-Naphthylacetamide [ C12 H11 N O, overall=44.34, db=44.34, CAS ID=86-86-2, KEGG ID=C18533, METLIN ID=72339 ]","CAS Number":"86-86-2","ChEBI ID":"","Compound Name":"alpha-Naphthylacetamide","Ionization mode":"+","Mass":"185.0846","Retention Time":"3.506","Score":"44.34","KEGG ID":"C18533","MS1 Composite Spectrum":"(186.0916, 2080.43)(203.1187, 2948.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Sanshool","Annotations":"alpha-Sanshool [ C16 H25 N O, overall=80.31, db=80.31, CAS ID=504-97-2, KEGG ID=C17091, METLIN ID=71552 ]","CAS Number":"504-97-2","ChEBI ID":"","Compound Name":"alpha-Sanshool","Ionization mode":"+","Mass":"269.1746","Retention Time":"5.263","Score":"80.31","KEGG ID":"C17091","MS1 Composite Spectrum":"(270.1818, 11733.04)(271.1842, 2183.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Sanshool +3.367","Annotations":"alpha-Sanshool [ C16 H25 N O, overall=60.32, db=60.32, CAS ID=504-97-2, KEGG ID=C17091, METLIN ID=71552 ]","CAS Number":"504-97-2","ChEBI ID":"","Compound Name":"alpha-Sanshool +3.367","Ionization mode":"+","Mass":"269.174","Retention Time":"3.367","Score":"60.32","KEGG ID":"C17091","MS1 Composite Spectrum":"(270.1813, 6245.87)(271.1824, 1505.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AMC Arachidonoyl Amide","Annotations":"AMC Arachidonoyl Amide [ C30 H39 N O3, overall=73.18, db=73.18, METLIN ID=45116 ]","CAS Number":"","ChEBI ID":"","Compound Name":"AMC Arachidonoyl Amide","Ionization mode":"+","Mass":"483.2751","Retention Time":"6.798","Score":"73.18","KEGG ID":"","MS1 Composite Spectrum":"(484.2823, 4885.87)(485.2849, 1935.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H39 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ametryn","Annotations":"Ametryn [ C9 H17 N5 S, overall=25.22, db=25.22, CAS ID=834-12-8, KEGG ID=C18700, METLIN ID=72478 ]","CAS Number":"834-12-8","ChEBI ID":"","Compound Name":"Ametryn","Ionization mode":"+","Mass":"222.1661","Retention Time":"8.423","Score":"25.22","KEGG ID":"C18700","MS1 Composite Spectrum":"(245.1569, 2194.25)(240.1987, 1646.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ametryn +1.405","Annotations":"Ametryn [ C9 H17 N5 S, overall=37.01, db=37.01, CAS ID=834-12-8, KEGG ID=C18700, METLIN ID=72478 ]","CAS Number":"834-12-8","ChEBI ID":"","Compound Name":"Ametryn +1.405","Ionization mode":"+","Mass":"227.1187","Retention Time":"1.405","Score":"37.01","KEGG ID":"C18700","MS1 Composite Spectrum":"(210.1152, 4805.89)(228.1261, 9890.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Amino acid(Arg-) +1.62","Annotations":"Amino acid(Arg-) [ C6 H14 N4 O2, overall=31.71, db=31.71, KEGG ID=C02385, METLIN ID=63425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Amino acid(Arg-) +1.62","Ionization mode":"+","Mass":"196.0916","Retention Time":"1.62","Score":"31.71","KEGG ID":"C02385","MS1 Composite Spectrum":"(197.099, 3204.06)(393.1899, 1674.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"aminocaproic acid","Annotations":"aminocaproic acid [ C6 H13 N O2, overall=87.65, db=87.65, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ]","CAS Number":"60-32-2","ChEBI ID":"","Compound Name":"aminocaproic acid","Ionization mode":"+","Mass":"131.0948","Retention Time":"2.239","Score":"87.65","KEGG ID":"C02378","MS1 Composite Spectrum":"(132.1021, 53350.38)(133.1052, 3927.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AminoDAHP","Annotations":"AminoDAHP [ C7 H14 N O9 P, overall=42.47, db=42.47, CAS ID=, KEGG ID=C12106, METLIN ID=63734 ]","CAS Number":"","ChEBI ID":"","Compound Name":"AminoDAHP","Ionization mode":"-","Mass":"287.0401","Retention Time":"0.963","Score":"42.47","KEGG ID":"C12106","MS1 Composite Spectrum":"(286.0348, 1870.29)(332.0376, 3938.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O9 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"aminohippuric acid","Annotations":"aminohippuric acid [ C9 H10 N2 O3, overall=44.66, db=44.66, CAS ID=61-78-9, METLIN ID=3927 ]","CAS Number":"61-78-9","ChEBI ID":"","Compound Name":"aminohippuric acid","Ionization mode":"+","Mass":"194.0701","Retention Time":"3.162","Score":"44.66","KEGG ID":"","MS1 Composite Spectrum":"(177.0674, 2454.62)(195.0772, 4764.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Amiprilose","Annotations":"Amiprilose [ C14 H27 N O6, overall=32.57, db=32.57, CAS ID=56824-20-5, METLIN ID=44328 ]","CAS Number":"56824-20-5","ChEBI ID":"","Compound Name":"Amiprilose","Ionization mode":"+","Mass":"305.1857","Retention Time":"7.559","Score":"32.57","KEGG ID":"","MS1 Composite Spectrum":"(306.1934, 5506.29)(611.3755, 2975.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Amiprilose +10.625","Annotations":"Amiprilose [ C14 H27 N O6, overall=47.61, db=47.61, CAS ID=56824-20-5, METLIN ID=44328 ]","CAS Number":"56824-20-5","ChEBI ID":"","Compound Name":"Amiprilose +10.625","Ionization mode":"+","Mass":"340.2204","Retention Time":"10.625","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(323.2176, 2517.8)(341.2272, 1501.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Amiprilose +7.264","Annotations":"Amiprilose [ C14 H27 N O6, overall=48.30, db=48.30, CAS ID=56824-20-5, METLIN ID=44328 ]","CAS Number":"56824-20-5","ChEBI ID":"","Compound Name":"Amiprilose +7.264","Ionization mode":"+","Mass":"305.1837","Retention Time":"7.264","Score":"48.3","KEGG ID":"","MS1 Composite Spectrum":"(306.191, 2861.16)(307.1884, 859.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Amiprilose -5.169","Annotations":"Amiprilose [ C14 H27 N O6, overall=72.19, db=72.19, CAS ID=56824-20-5, METLIN ID=44328 ]","CAS Number":"56824-20-5","ChEBI ID":"","Compound Name":"Amiprilose -5.169","Ionization mode":"-","Mass":"351.1876","Retention Time":"5.169","Score":"72.19","KEGG ID":"","MS1 Composite Spectrum":"(350.1803, 4123.8)(351.1839, 861.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"amitraz","Annotations":"amitraz [ C19 H23 N3, overall=82.73, db=82.73, CAS ID=33089-61-1, KEGG ID=C10995, METLIN ID=3928 ]","CAS Number":"33089-61-1","ChEBI ID":"","Compound Name":"amitraz","Ionization mode":"+","Mass":"315.1704","Retention Time":"4.318","Score":"82.73","KEGG ID":"C10995","MS1 Composite Spectrum":"(316.1777, 10249.42)(317.1809, 2512.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Amorphigenol O-vicianoside","Annotations":"Amorphigenol O-vicianoside [ C34 H42 O17, overall=42.08, db=42.08, Lipid ID=LMPK12060006, METLIN ID=48019 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Amorphigenol O-vicianoside","Ionization mode":"-","Mass":"768.2514","Retention Time":"3.007","Score":"42.08","KEGG ID":"","MS1 Composite Spectrum":"(767.2441, 2399.41)(768.2502, 1078.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H42 O17","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060006"},{"Metabolite":"AMPA","Annotations":"AMPA [ C7 H10 N2 O4, overall=40.96, db=40.96, CAS ID=77521-29-0, KEGG ID=C13672, METLIN ID=69625 ]","CAS Number":"77521-29-0","ChEBI ID":"","Compound Name":"AMPA","Ionization mode":"-","Mass":"93.032","Retention Time":"1.394","Score":"40.96","KEGG ID":"C13672","MS1 Composite Spectrum":"(185.0556, 1666.99)(92.0257, 1283.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AM-toxin I -6.094","Annotations":"AM-toxin I [ C23 H31 N3 O6, overall=66.29, db=66.29, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ]","CAS Number":"53193-10-5","ChEBI ID":"","Compound Name":"AM-toxin I -6.094","Ionization mode":"-","Mass":"491.2256","Retention Time":"6.094","Score":"66.29","KEGG ID":"C16786","MS1 Composite Spectrum":"(490.2183, 1688.54)(491.2222, 639.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anandamide (20:l, n-9)","Annotations":"Anandamide (20:l, n-9) [ C22 H43 N O2, overall=71.86, db=71.86, Lipid ID=LMFA08040010, CAS ID=, METLIN ID=3722 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anandamide (20:l, n-9)","Ionization mode":"+","Mass":"375.3114","Retention Time":"12.501","Score":"71.86","KEGG ID":"","MS1 Composite Spectrum":"(376.3187, 4598.32)(377.3225, 1571.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA08040010"},{"Metabolite":"Anastrozole +1.624","Annotations":"Anastrozole [ C17 H19 N5, overall=51.65, db=51.65, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ]","CAS Number":"120511-73-1","ChEBI ID":"","Compound Name":"Anastrozole +1.624","Ionization mode":"+","Mass":"315.1436","Retention Time":"1.624","Score":"51.65","KEGG ID":"C08159","MS1 Composite Spectrum":"(298.138, 2370.7)(316.1519, 4295.13)(317.1614, 1685.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anastrozole +6.228","Annotations":"Anastrozole [ C17 H19 N5, overall=70.29, db=70.29, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ]","CAS Number":"120511-73-1","ChEBI ID":"","Compound Name":"Anastrozole +6.228","Ionization mode":"+","Mass":"293.1635","Retention Time":"6.228","Score":"70.29","KEGG ID":"C08159","MS1 Composite Spectrum":"(294.1708, 13313.64)(295.1717, 3653.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anatoxin a(s) +3.124","Annotations":"Anatoxin a(s) [ C7 H17 N4 O4 P, overall=30.70, db=30.70, CAS ID=103170-78-1, KEGG ID=C19998, METLIN ID=73483 ]","CAS Number":"103170-78-1","ChEBI ID":"","Compound Name":"Anatoxin a(s) +3.124","Ionization mode":"+","Mass":"269.1277","Retention Time":"3.124","Score":"30.7","KEGG ID":"C19998","MS1 Composite Spectrum":"(270.135, 5170.39)(271.1358, 800.85)(272.1214, 2679.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N4 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Androsta-1,4-dien-3,17-dione +4.453","Annotations":"Androsta-1,4-dien-3,17-dione [ C19 H24 O2, overall=64.52, db=64.52, CAS ID=897-06-3, METLIN ID=44529 ]","CAS Number":"897-06-3","ChEBI ID":"","Compound Name":"Androsta-1,4-dien-3,17-dione +4.453","Ionization mode":"+","Mass":"306.158","Retention Time":"4.453","Score":"64.52","KEGG ID":"","MS1 Composite Spectrum":"(307.1653, 6087.68)(308.1701, 1858.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Androsta-1,4-dien-3,17-dione +4.707","Annotations":"Androsta-1,4-dien-3,17-dione [ C19 H24 O2, overall=66.12, db=66.12, CAS ID=897-06-3, METLIN ID=44529 ]","CAS Number":"897-06-3","ChEBI ID":"","Compound Name":"Androsta-1,4-dien-3,17-dione +4.707","Ionization mode":"+","Mass":"306.1595","Retention Time":"4.707","Score":"66.12","KEGG ID":"","MS1 Composite Spectrum":"(307.1668, 7330.42)(308.1682, 2271.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol","Annotations":"Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol [ C26 H31 N O, overall=78.30, db=78.30, KEGG ID=C15370, METLIN ID=70842 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol","Ionization mode":"+","Mass":"395.2238","Retention Time":"6.404","Score":"78.3","KEGG ID":"C15370","MS1 Composite Spectrum":"(396.2311, 7283.36)(397.2343, 1873.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H31 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Androstrane skeleton","Annotations":"Androstrane skeleton [ C19 H32, overall=47.21, db=47.21, Lipid ID=LMST02020000, METLIN ID=57813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Androstrane skeleton","Ionization mode":"+","Mass":"141.1162","Retention Time":"6.166","Score":"47.21","KEGG ID":"","MS1 Composite Spectrum":"(142.1239, 1341.95)(283.2393, 2350.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32","Frequency":"1","HMP ID":"","LMP ID":"LMST02020000"},{"Metabolite":"Angolensic Acid, Methyl Ester +7.803","Annotations":"Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=64.34, db=64.34, CAS ID=2629-14-3, METLIN ID=43664 ]","CAS Number":"2629-14-3","ChEBI ID":"","Compound Name":"Angolensic Acid, Methyl Ester +7.803","Ionization mode":"+","Mass":"487.2605","Retention Time":"7.803","Score":"64.34","KEGG ID":"","MS1 Composite Spectrum":"(488.2678, 23149.11)(489.2726, 6828.2)(490.2745, 2928.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Angophorol","Annotations":"Angophorol [ C18 H18 O5, overall=83.78, db=83.78, Lipid ID=LMPK12140568, METLIN ID=53045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Angophorol","Ionization mode":"-","Mass":"314.1148","Retention Time":"6.973","Score":"83.78","KEGG ID":"","MS1 Composite Spectrum":"(313.1076, 15100.6)(314.1107, 3081.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140568"},{"Metabolite":"Angophorol -6.577","Annotations":"Angophorol [ C18 H18 O5, overall=76.79, db=76.79, Lipid ID=LMPK12140568, METLIN ID=53045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Angophorol -6.577","Ionization mode":"-","Mass":"314.1144","Retention Time":"6.577","Score":"76.79","KEGG ID":"","MS1 Composite Spectrum":"(313.1071, 3497.05)(314.1125, 805.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140568"},{"Metabolite":"Anhalonidine +1.404","Annotations":"Anhalonidine [ C12 H17 N O3, overall=52.18, db=52.18, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +1.404","Ionization mode":"+","Mass":"223.1219","Retention Time":"1.404","Score":"52.18","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.1292, 14091.02)(225.129, 4635.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anhydroicaritin 3-rhamnosyl-(1-2)-rhamnoside","Annotations":"Anhydroicaritin 3-rhamnosyl-(1-2)-rhamnoside [ C33 H40 O14, overall=55.00, db=55.00, Lipid ID=LMPK12112007, METLIN ID=50423 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhydroicaritin 3-rhamnosyl-(1-2)-rhamnoside","Ionization mode":"+","Mass":"682.2224","Retention Time":"6.932","Score":"55","KEGG ID":"","MS1 Composite Spectrum":"(683.2297, 2997.56)(684.2391, 1452.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 O14","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112007"},{"Metabolite":"Anhydrotetracycline","Annotations":"Anhydrotetracycline [ C22 H22 N2 O7, overall=67.39, db=67.39, CAS ID=13803-65-1, METLIN ID=64673 ]","CAS Number":"13803-65-1","ChEBI ID":"","Compound Name":"Anhydrotetracycline","Ionization mode":"+","Mass":"426.1435","Retention Time":"0.875","Score":"67.39","KEGG ID":"","MS1 Composite Spectrum":"(427.1508, 23426.68)(428.1528, 3352.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anibine","Annotations":"Anibine [ C11 H9 N O3, overall=38.11, db=38.11, CAS ID=643-91-4, KEGG ID=C10127, METLIN ID=68135 ]","CAS Number":"643-91-4","ChEBI ID":"","Compound Name":"Anibine","Ionization mode":"+","Mass":"203.0602","Retention Time":"3.207","Score":"38.11","KEGG ID":"C10127","MS1 Composite Spectrum":"(204.067, 3566.54)(221.0955, 1837.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aniflorine","Annotations":"Aniflorine [ C20 H21 N3 O3, overall=36.15, db=36.15, CAS ID=29048-81-5, KEGG ID=C10635, METLIN ID=68450 ]","CAS Number":"29048-81-5","ChEBI ID":"","Compound Name":"Aniflorine","Ionization mode":"+","Mass":"351.161","Retention Time":"1.624","Score":"36.15","KEGG ID":"C10635","MS1 Composite Spectrum":"(374.1517, 1830.71)(369.1942, 3352.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anisole +1.394","Annotations":"Anisole [ C7 H8 O, overall=47.44, db=47.44, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ]","CAS Number":"100-66-3","ChEBI ID":"","Compound Name":"Anisole +1.394","Ionization mode":"+","Mass":"108.0579","Retention Time":"1.394","Score":"47.44","KEGG ID":"C01403","MS1 Composite Spectrum":"(109.0661, 2155.6)(126.0915, 7970.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anisole -4.947","Annotations":"Anisole [ C7 H8 O, overall=77.45, db=77.45, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ]","CAS Number":"100-66-3","ChEBI ID":"","Compound Name":"Anisole -4.947","Ionization mode":"-","Mass":"108.0577","Retention Time":"4.947","Score":"77.45","KEGG ID":"C01403","MS1 Composite Spectrum":"(107.0504, 17513.54)(108.0529, 2292.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"A-Norpregn-3(5)-ene-2,20-dione +7.658","Annotations":"A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=81.61, db=81.61, KEGG ID=C15263, METLIN ID=70740 ]","CAS Number":"","ChEBI ID":"","Compound Name":"A-Norpregn-3(5)-ene-2,20-dione +7.658","Ionization mode":"+","Mass":"300.2086","Retention Time":"7.658","Score":"81.61","KEGG ID":"C15263","MS1 Composite Spectrum":"(301.2159, 7913.91)(302.2208, 1905.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anthrafravic acid","Annotations":"Anthrafravic acid [ C14 H8 O4, overall=40.79, db=40.79, CAS ID=84-60-6, KEGG ID=C14267, METLIN ID=69926 ]","CAS Number":"84-60-6","ChEBI ID":"","Compound Name":"Anthrafravic acid","Ionization mode":"+","Mass":"240.0435","Retention Time":"3.676","Score":"40.79","KEGG ID":"C14267","MS1 Composite Spectrum":"(258.0774, 3145.27)(481.0936, 1171.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anthranilic acid","Annotations":"Anthranilic acid [ C7 H7 N O2, overall=47.60, db=47.60, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ]","CAS Number":"118-92-3","ChEBI ID":"","Compound Name":"Anthranilic acid","Ionization mode":"+","Mass":"115.0656","Retention Time":"3.267","Score":"47.6","KEGG ID":"C00108","MS1 Composite Spectrum":"(138.0549, 3602.53)(253.1195, 1711.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anthyllin","Annotations":"Anthyllin [ C25 H28 O5, overall=62.47, db=62.47, Lipid ID=LMPK12120069, METLIN ID=51875 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anthyllin","Ionization mode":"+","Mass":"425.2213","Retention Time":"6.654","Score":"62.47","KEGG ID":"","MS1 Composite Spectrum":"(426.2285, 3569.54)(427.2306, 1526.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120069"},{"Metabolite":"Antimony tartrate +5.895","Annotations":"Antimony tartrate [ C8 H6 O12 Sb2, overall=48.44, db=48.44, CAS ID=28300-74-5, KEGG ID=C11340, METLIN ID=69003 ]","CAS Number":"28300-74-5","ChEBI ID":"","Compound Name":"Antimony tartrate +5.895","Ionization mode":"+","Mass":"552.8228","Retention Time":"5.895","Score":"48.44","KEGG ID":"C11340","MS1 Composite Spectrum":"(553.83, 7295.13)(554.833, 1589.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O12 Sb2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Antirrhinoside","Annotations":"Antirrhinoside [ C15 H22 O10, overall=76.57, db=76.57, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ]","CAS Number":"20770-65-4","ChEBI ID":"","Compound Name":"Antirrhinoside","Ionization mode":"-","Mass":"380.1306","Retention Time":"1.384","Score":"76.57","KEGG ID":"C09768","MS1 Composite Spectrum":"(379.1221, 976.09)(361.1128, 17929.39)(362.1151, 3280.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Antirrhinoside -1.383","Annotations":"Antirrhinoside [ C15 H22 O10, overall=28.76, db=28.76, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ]","CAS Number":"20770-65-4","ChEBI ID":"","Compound Name":"Antirrhinoside -1.383","Ionization mode":"-","Mass":"362.1194","Retention Time":"1.383","Score":"28.76","KEGG ID":"C09768","MS1 Composite Spectrum":"(361.1122, 1919.32)(362.1115, 978.1)(421.1331, 776.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Antirrhinoside -1.609","Annotations":"Antirrhinoside [ C15 H22 O10, overall=70.60, db=70.60, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ]","CAS Number":"20770-65-4","ChEBI ID":"","Compound Name":"Antirrhinoside -1.609","Ionization mode":"-","Mass":"362.1199","Retention Time":"1.609","Score":"70.6","KEGG ID":"C09768","MS1 Composite Spectrum":"(361.1126, 3040.09)(362.1142, 597.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aprobarbital","Annotations":"Aprobarbital [ C10 H14 N2 O3, overall=37.73, db=37.73, CAS ID=77-02-1, KEGG ID=C07826, METLIN ID=66747 ]","CAS Number":"77-02-1","ChEBI ID":"","Compound Name":"Aprobarbital","Ionization mode":"+","Mass":"210.1025","Retention Time":"1.207","Score":"37.73","KEGG ID":"C07826","MS1 Composite Spectrum":"(211.1117, 1716.33)(228.1358, 7866.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aprobarbital +1.212","Annotations":"Aprobarbital [ C10 H14 N2 O3, overall=73.39, db=73.39, CAS ID=77-02-1, KEGG ID=C07826, METLIN ID=66747 ]","CAS Number":"77-02-1","ChEBI ID":"","Compound Name":"Aprobarbital +1.212","Ionization mode":"+","Mass":"227.128","Retention Time":"1.212","Score":"73.39","KEGG ID":"C07826","MS1 Composite Spectrum":"(228.1352, 22683.95)(229.1322, 2736.37)(230.1376, 1960.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aquayamycin","Annotations":"Aquayamycin [ C25 H26 O10, overall=75.07, db=75.07, CAS ID=26055-63-0, KEGG ID=C12412, METLIN ID=63762 ]","CAS Number":"26055-63-0","ChEBI ID":"","Compound Name":"Aquayamycin","Ionization mode":"-","Mass":"486.1535","Retention Time":"3.262","Score":"75.07","KEGG ID":"C12412","MS1 Composite Spectrum":"(485.1463, 3278.33)(486.1473, 791.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H26 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arabinosylhypoxanthine +2.907","Annotations":"Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=83.61, db=83.61, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ]","CAS Number":"7013-16-3","ChEBI ID":"","Compound Name":"Arabinosylhypoxanthine +2.907","Ionization mode":"+","Mass":"290.0632","Retention Time":"2.907","Score":"83.61","KEGG ID":"","MS1 Composite Spectrum":"(291.0704, 10714.37)(292.0731, 1657.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"1","HMP ID":"HMDB03040","LMP ID":""},{"Metabolite":"Aralionine A","Annotations":"Aralionine A [ C34 H38 N4 O5, overall=56.39, db=56.39, CAS ID=21761-48-8, KEGG ID=C09999, METLIN ID=68078 ]","CAS Number":"21761-48-8","ChEBI ID":"","Compound Name":"Aralionine A","Ionization mode":"-","Mass":"582.2852","Retention Time":"6.763","Score":"56.39","KEGG ID":"C09999","MS1 Composite Spectrum":"(581.278, 2259.45)(582.281, 715.6)(583.2899, 873.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arbutin -3.768","Annotations":"Arbutin [ C12 H16 O7, overall=76.00, db=76.00, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ]","CAS Number":"497-76-7","ChEBI ID":"","Compound Name":"Arbutin -3.768","Ionization mode":"-","Mass":"272.0894","Retention Time":"3.768","Score":"76","KEGG ID":"C06186","MS1 Composite Spectrum":"(271.0821, 3627.69)(272.0854, 727.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arecaidine","Annotations":"Arecaidine [ C7 H11 N O2, overall=47.39, db=47.39, CAS ID=499-04-7, KEGG ID=C10128, METLIN ID=68136 ]","CAS Number":"499-04-7","ChEBI ID":"","Compound Name":"Arecaidine","Ionization mode":"+","Mass":"141.0799","Retention Time":"1.219","Score":"47.39","KEGG ID":"C10128","MS1 Composite Spectrum":"(142.0885, 2827.96)(159.113, 6666.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Ala Pro","Annotations":"Arg Ala Pro [ C14 H26 N6 O4, overall=46.62, db=46.62, METLIN ID=21061 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Ala Pro","Ionization mode":"+","Mass":"342.203","Retention Time":"1.622","Score":"46.62","KEGG ID":"","MS1 Composite Spectrum":"(365.195, 1128.02)(343.2094, 3973.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Arg","Annotations":"Arg Arg [ C12 H26 N8 O3, overall=47.26, db=47.26, METLIN ID=23856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Arg","Ionization mode":"+","Mass":"330.2127","Retention Time":"0.87","Score":"47.26","KEGG ID":"","MS1 Composite Spectrum":"(353.2012, 2777.5)(331.2204, 2980.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 N8 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Arg Thr -9.23","Annotations":"Arg Arg Thr [ C16 H33 N9 O5, overall=40.27, db=40.27, METLIN ID=22983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Arg Thr -9.23","Ionization mode":"-","Mass":"477.2682","Retention Time":"9.23","Score":"40.27","KEGG ID":"","MS1 Composite Spectrum":"(476.261, 2956.69)(477.2658, 1222.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N9 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Asn Met","Annotations":"Arg Asn Met [ C15 H29 N7 O5 S, overall=44.74, db=44.74, METLIN ID=16039 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Asn Met","Ionization mode":"+","Mass":"218.1121","Retention Time":"3.802","Score":"44.74","KEGG ID":"","MS1 Composite Spectrum":"(219.1199, 1898.32)(437.23, 2425.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N7 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Cys","Annotations":"Arg Cys [ C9 H19 N5 O3 S, overall=49.94, db=49.94, METLIN ID=23803 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Cys","Ionization mode":"+","Mass":"294.1447","Retention Time":"5.368","Score":"49.94","KEGG ID":"","MS1 Composite Spectrum":"(295.152, 3292.25)(296.1623, 1491.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N5 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Cys Tyr -3.519","Annotations":"Arg Cys Tyr [ C18 H28 N6 O5 S, overall=45.46, db=45.46, METLIN ID=22837 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Cys Tyr -3.519","Ionization mode":"-","Mass":"500.2092","Retention Time":"3.519","Score":"45.46","KEGG ID":"","MS1 Composite Spectrum":"(499.2019, 2528.4)(500.2047, 687.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Glu","Annotations":"Arg Glu [ C11 H21 N5 O5, overall=37.47, db=37.47, METLIN ID=23931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Glu","Ionization mode":"+","Mass":"303.1562","Retention Time":"4.949","Score":"37.47","KEGG ID":"","MS1 Composite Spectrum":"(326.1453, 2723.99)(304.1636, 1604.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Gly +1.385","Annotations":"Arg Gly [ C8 H17 N5 O3, overall=45.86, db=45.86, METLIN ID=24021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Gly +1.385","Ionization mode":"+","Mass":"253.1161","Retention Time":"1.385","Score":"45.86","KEGG ID":"","MS1 Composite Spectrum":"(236.1133, 3832.35)(254.123, 6277.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Gly Asn","Annotations":"Arg Gly Asn [ C12 H23 N7 O5, overall=48.73, db=48.73, METLIN ID=20352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Gly Asn","Ionization mode":"+","Mass":"367.1605","Retention Time":"4.092","Score":"48.73","KEGG ID":"","MS1 Composite Spectrum":"(368.1678, 3310.87)(369.1644, 1488.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N7 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg His Gln","Annotations":"Arg His Gln [ C17 H29 N9 O5, overall=66.28, db=66.28, METLIN ID=23547 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg His Gln","Ionization mode":"+","Mass":"439.2294","Retention Time":"8.013","Score":"66.28","KEGG ID":"","MS1 Composite Spectrum":"(440.2378, 2375.7)(879.4646, 4225.01)(880.468, 2681.03)(881.4763, 1657.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N9 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg His Gly","Annotations":"Arg His Gly [ C14 H24 N8 O4, overall=56.86, db=56.86, METLIN ID=22667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg His Gly","Ionization mode":"+","Mass":"385.221","Retention Time":"4.431","Score":"56.86","KEGG ID":"","MS1 Composite Spectrum":"(386.2283, 5979.13)(387.2269, 1713.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Ile Thr","Annotations":"Arg Ile Thr [ C16 H32 N6 O5, overall=64.76, db=64.76, METLIN ID=22113 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Ile Thr","Ionization mode":"+","Mass":"388.2409","Retention Time":"3.117","Score":"64.76","KEGG ID":"","MS1 Composite Spectrum":"(389.2482, 11008.44)(390.25, 2613.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Leu","Annotations":"Arg Leu [ C12 H25 N5 O3, overall=81.04, db=81.04, METLIN ID=24022 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Leu","Ionization mode":"+","Mass":"287.1964","Retention Time":"1.402","Score":"81.04","KEGG ID":"","MS1 Composite Spectrum":"(288.2037, 35827.93)(289.2001, 7167.76)(290.2053, 1828.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Leu Ile","Annotations":"Arg Leu Ile [ C18 H36 N6 O4, overall=76.01, db=76.01, METLIN ID=17950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Leu Ile","Ionization mode":"+","Mass":"400.2792","Retention Time":"3.534","Score":"76.01","KEGG ID":"","MS1 Composite Spectrum":"(401.2865, 5884.99)(402.2869, 1433.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Leu Lys","Annotations":"Arg Leu Lys [ C18 H37 N7 O4, overall=68.16, db=68.16, METLIN ID=17175 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Leu Lys","Ionization mode":"+","Mass":"415.293","Retention Time":"6.997","Score":"68.16","KEGG ID":"","MS1 Composite Spectrum":"(416.3003, 5751.11)(417.3037, 1489.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N7 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Leu Phe","Annotations":"Arg Leu Phe [ C21 H34 N6 O4, overall=81.74, db=81.74, METLIN ID=18153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Leu Phe","Ionization mode":"-","Mass":"434.2648","Retention Time":"9.992","Score":"81.74","KEGG ID":"","MS1 Composite Spectrum":"(433.2576, 3750.16)(434.2597, 988.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Lys Gln","Annotations":"Arg Lys Gln [ C17 H34 N8 O5, overall=73.51, db=73.51, METLIN ID=23433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Lys Gln","Ionization mode":"-","Mass":"430.2679","Retention Time":"7.184","Score":"73.51","KEGG ID":"","MS1 Composite Spectrum":"(905.5372, 930.36)(906.5368, 581.64)(429.2594, 858.68)(475.2661, 9666.93)(476.2693, 2832.46)(477.2725, 847.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Met","Annotations":"Arg Met [ C11 H23 N5 O3 S, overall=47.27, db=47.27, METLIN ID=23751 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Met","Ionization mode":"+","Mass":"305.1525","Retention Time":"3.54","Score":"47.27","KEGG ID":"","MS1 Composite Spectrum":"(328.1417, 3106.36)(633.2942, 1698.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N5 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Phe","Annotations":"Arg Phe [ C15 H23 N5 O3, overall=45.20, db=45.20, METLIN ID=23811 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Phe","Ionization mode":"+","Mass":"321.1789","Retention Time":"3.6","Score":"45.2","KEGG ID":"","MS1 Composite Spectrum":"(322.1865, 5830.93)(339.21, 1343.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Phe His -6.613","Annotations":"Arg Phe His [ C21 H30 N8 O4, overall=61.19, db=61.19, METLIN ID=21269 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Phe His -6.613","Ionization mode":"-","Mass":"504.2469","Retention Time":"6.613","Score":"61.19","KEGG ID":"","MS1 Composite Spectrum":"(503.2397, 13239.64)(504.2431, 3637.19)(505.238, 4332.06)(506.241, 1174.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 N8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Tyr Glu","Annotations":"Arg Tyr Glu [ C20 H30 N6 O7, overall=76.84, db=76.84, METLIN ID=19095 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Tyr Glu","Ionization mode":"-","Mass":"526.2388","Retention Time":"5.326","Score":"76.84","KEGG ID":"","MS1 Composite Spectrum":"(525.2316, 2178.45)(526.2353, 657.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N6 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Val Ile","Annotations":"Arg Val Ile [ C17 H34 N6 O4, overall=64.59, db=64.59, METLIN ID=16634 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Val Ile","Ionization mode":"+","Mass":"386.2636","Retention Time":"3.247","Score":"64.59","KEGG ID":"","MS1 Composite Spectrum":"(387.2709, 5813.01)(388.2697, 1589.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Val Ile +3.382","Annotations":"Arg Val Ile [ C17 H34 N6 O4, overall=79.58, db=79.58, METLIN ID=16634 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Val Ile +3.382","Ionization mode":"+","Mass":"386.2641","Retention Time":"3.382","Score":"79.58","KEGG ID":"","MS1 Composite Spectrum":"(387.2714, 6376.15)(388.2734, 1642.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Val Phe","Annotations":"Arg Val Phe [ C20 H32 N6 O4, overall=72.40, db=72.40, METLIN ID=17387 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Val Phe","Ionization mode":"-","Mass":"466.2551","Retention Time":"6.654","Score":"72.4","KEGG ID":"","MS1 Composite Spectrum":"(465.2479, 2695.08)(466.2503, 860.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Val Phe -8.123","Annotations":"Arg Val Phe [ C20 H32 N6 O4, overall=93.65, db=93.65, METLIN ID=17387 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Val Phe -8.123","Ionization mode":"-","Mass":"466.2548","Retention Time":"8.123","Score":"93.65","KEGG ID":"","MS1 Composite Spectrum":"(465.2475, 24799.81)(466.2511, 6952.75)(467.255, 1688.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Val Pro","Annotations":"Arg Val Pro [ C16 H30 N6 O4, overall=75.71, db=75.71, METLIN ID=18734 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Val Pro","Ionization mode":"+","Mass":"392.2171","Retention Time":"3.899","Score":"75.71","KEGG ID":"","MS1 Composite Spectrum":"(393.2244, 10727.69)(394.2257, 2303.92)(395.2108, 1069.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argininic acid -0.949","Annotations":"Argininic acid [ C6 H13 N3 O3, overall=58.93, db=58.93, CAS ID=157-07-3, METLIN ID=58144, HMP ID=HMDB03148 ]","CAS Number":"157-07-3","ChEBI ID":"","Compound Name":"Argininic acid -0.949","Ionization mode":"-","Mass":"175.0944","Retention Time":"0.949","Score":"58.93","KEGG ID":"","MS1 Composite Spectrum":"(174.0871, 5433.36)(175.086, 670.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N3 O3","Frequency":"1","HMP ID":"HMDB03148","LMP ID":""},{"Metabolite":"Argyrolobine","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=81.79, db=81.79, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine","Ionization mode":"+","Mass":"279.1948","Retention Time":"3.621","Score":"81.79","KEGG ID":"C10754","MS1 Composite Spectrum":"(280.202, 5793.1)(281.205, 1286.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine +1.349","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=47.61, db=47.61, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine +1.349","Ionization mode":"+","Mass":"284.1481","Retention Time":"1.349","Score":"47.61","KEGG ID":"C10754","MS1 Composite Spectrum":"(285.1573, 2684.1)(302.1808, 2595.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine +3.312","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=55.68, db=55.68, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine +3.312","Ionization mode":"+","Mass":"284.1486","Retention Time":"3.312","Score":"55.68","KEGG ID":"C10754","MS1 Composite Spectrum":"(285.1559, 5960.89)(286.1646, 1873.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine +3.375","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=66.60, db=66.60, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine +3.375","Ionization mode":"+","Mass":"279.1949","Retention Time":"3.375","Score":"66.6","KEGG ID":"C10754","MS1 Composite Spectrum":"(280.2022, 8044.57)(281.204, 2355.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine +3.993","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=60.92, db=60.92, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine +3.993","Ionization mode":"+","Mass":"284.1514","Retention Time":"3.993","Score":"60.92","KEGG ID":"C10754","MS1 Composite Spectrum":"(285.1587, 13826.69)(286.1587, 1171.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine +5.551","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=85.19, db=85.19, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine +5.551","Ionization mode":"+","Mass":"262.1684","Retention Time":"5.551","Score":"85.19","KEGG ID":"C10754","MS1 Composite Spectrum":"(263.1757, 27664.81)(264.1793, 5207.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine +6.136","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=59.07, db=59.07, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine +6.136","Ionization mode":"+","Mass":"262.1686","Retention Time":"6.136","Score":"59.07","KEGG ID":"C10754","MS1 Composite Spectrum":"(263.1759, 4714.89)(264.1785, 1993.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Artecanin","Annotations":"Artecanin [ C15 H18 O5, overall=58.28, db=58.28, CAS ID=29431-84-3, KEGG ID=C09302, METLIN ID=67588 ]","CAS Number":"29431-84-3","ChEBI ID":"","Compound Name":"Artecanin","Ionization mode":"-","Mass":"324.1231","Retention Time":"4.475","Score":"58.28","KEGG ID":"C09302","MS1 Composite Spectrum":"(323.1158, 2676.71)(324.1177, 711.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Artoindonesianin B","Annotations":"Artoindonesianin B [ C26 H28 O8, overall=58.55, db=58.55, Lipid ID=LMPK12111537, METLIN ID=49959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artoindonesianin B","Ionization mode":"+","Mass":"490.1568","Retention Time":"3.421","Score":"58.55","KEGG ID":"","MS1 Composite Spectrum":"(491.1641, 4632.1)(492.1715, 1413.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111537"},{"Metabolite":"Artoindonesianin B +3.346","Annotations":"Artoindonesianin B [ C26 H28 O8, overall=72.52, db=72.52, Lipid ID=LMPK12111537, METLIN ID=49959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artoindonesianin B +3.346","Ionization mode":"+","Mass":"468.1792","Retention Time":"3.346","Score":"72.52","KEGG ID":"","MS1 Composite Spectrum":"(469.1865, 4928.8)(470.1919, 1490.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111537"},{"Metabolite":"Asn Ala Cys +1.386","Annotations":"Asn Ala Cys [ C10 H18 N4 O5 S, overall=27.11, db=27.11, METLIN ID=18337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Ala Cys +1.386","Ionization mode":"+","Mass":"306.0965","Retention Time":"1.386","Score":"27.11","KEGG ID":"","MS1 Composite Spectrum":"(329.0848, 5213.83)(330.0867, 1349.41)(307.104, 1616.41)(324.1308, 6060.67)(325.1309, 2419.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N4 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Arg Lys","Annotations":"Asn Arg Lys [ C16 H32 N8 O5, overall=77.42, db=77.42, METLIN ID=17634 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Arg Lys","Ionization mode":"+","Mass":"416.2497","Retention Time":"5.196","Score":"77.42","KEGG ID":"","MS1 Composite Spectrum":"(417.257, 12347.99)(418.2585, 1784.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 N8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Asn Asn","Annotations":"Asn Asn Asn [ C12 H20 N6 O7, overall=17.84, db=17.84, METLIN ID=22428 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Asn Asn","Ionization mode":"+","Mass":"360.1428","Retention Time":"1.624","Score":"17.84","KEGG ID":"","MS1 Composite Spectrum":"(743.2756, 1620.92)(378.1764, 2736.78)(379.1716, 1415.64)(380.1625, 2093.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N6 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Asn His","Annotations":"Asn Asn His [ C14 H21 N7 O6, overall=49.41, db=49.41, METLIN ID=23636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Asn His","Ionization mode":"+","Mass":"383.1575","Retention Time":"3.208","Score":"49.41","KEGG ID":"","MS1 Composite Spectrum":"(384.1622, 1196.73)(401.1919, 2829.36)(402.1874, 1304.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N7 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Asn Val","Annotations":"Asn Asn Val [ C13 H23 N5 O6, overall=13.54, db=13.54, METLIN ID=23178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Asn Val","Ionization mode":"+","Mass":"345.1618","Retention Time":"1.396","Score":"13.54","KEGG ID":"","MS1 Composite Spectrum":"(368.1532, 2044.01)(346.1677, 2807.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Asp Gln","Annotations":"Asn Asp Gln [ C13 H21 N5 O8, overall=59.75, db=59.75, METLIN ID=16323 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Asp Gln","Ionization mode":"-","Mass":"375.136","Retention Time":"3.155","Score":"59.75","KEGG ID":"","MS1 Composite Spectrum":"(374.1288, 3192.85)(375.1332, 690.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Gln Glu","Annotations":"Asn Gln Glu [ C14 H23 N5 O8, overall=79.49, db=79.49, METLIN ID=23002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Gln Glu","Ionization mode":"+","Mass":"411.1356","Retention Time":"4.344","Score":"79.49","KEGG ID":"","MS1 Composite Spectrum":"(412.1428, 15008.22)(413.1479, 3526.7)(414.1498, 1548.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Glu Val +3.311","Annotations":"Asn Glu Val [ C14 H24 N4 O7, overall=74.24, db=74.24, METLIN ID=19239 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Glu Val +3.311","Ionization mode":"+","Mass":"360.1657","Retention Time":"3.311","Score":"74.24","KEGG ID":"","MS1 Composite Spectrum":"(343.161, 1019.49)(383.1555, 7840.76)(384.1594, 1374.2)(361.172, 3463.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Gly Lys","Annotations":"Asn Gly Lys [ C12 H23 N5 O5, overall=39.90, db=39.90, METLIN ID=22337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Gly Lys","Ionization mode":"+","Mass":"357.1631","Retention Time":"0.938","Score":"39.9","KEGG ID":"","MS1 Composite Spectrum":"(340.1598, 5500.87)(341.1535, 2180.97)(358.1705, 2317.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn His","Annotations":"Asn His [ C10 H15 N5 O4, overall=46.72, db=46.72, METLIN ID=23720 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn His","Ionization mode":"+","Mass":"258.1214","Retention Time":"3.974","Score":"46.72","KEGG ID":"","MS1 Composite Spectrum":"(281.111, 1217.31)(539.2316, 1531.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn His +0.937","Annotations":"Asn His [ C10 H15 N5 O4, overall=59.57, db=59.57, METLIN ID=23720 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn His +0.937","Ionization mode":"+","Mass":"286.1398","Retention Time":"0.937","Score":"59.57","KEGG ID":"","MS1 Composite Spectrum":"(287.1471, 5558.47)(288.1478, 2027.39)(289.1542, 2306.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn His +0.941","Annotations":"Asn His [ C10 H15 N5 O4, overall=66.33, db=66.33, METLIN ID=23720 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn His +0.941","Ionization mode":"+","Mass":"269.1114","Retention Time":"0.941","Score":"66.33","KEGG ID":"","MS1 Composite Spectrum":"(270.1187, 10770.98)(271.1246, 2205.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Leu Pro","Annotations":"Asn Leu Pro [ C15 H26 N4 O5, overall=17.83, db=17.83, METLIN ID=19921 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Leu Pro","Ionization mode":"+","Mass":"342.1891","Retention Time":"4.386","Score":"17.83","KEGG ID":"","MS1 Composite Spectrum":"(343.1972, 3677.36)(344.1896, 2049.32)(360.2219, 1634.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Lys Val","Annotations":"Asn Lys Val [ C15 H29 N5 O5, overall=60.73, db=60.73, METLIN ID=21337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Lys Val","Ionization mode":"+","Mass":"359.217","Retention Time":"1.302","Score":"60.73","KEGG ID":"","MS1 Composite Spectrum":"(360.2242, 8681.17)(361.223, 2464.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn-Asn-OH","Annotations":"Asn-Asn-OH [ C13 H14 N4 O8, overall=76.26, db=76.26, METLIN ID=65307 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn-Asn-OH","Ionization mode":"-","Mass":"414.105","Retention Time":"3.669","Score":"76.26","KEGG ID":"","MS1 Composite Spectrum":"(413.0977, 31521.22)(414.1014, 7038.99)(415.1037, 1124.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Ala","Annotations":"Asp Ala [ C7 H12 N2 O5, overall=77.36, db=77.36, METLIN ID=23696 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Ala","Ionization mode":"-","Mass":"204.0742","Retention Time":"1.085","Score":"77.36","KEGG ID":"","MS1 Composite Spectrum":"(203.0669, 7257.86)(204.0713, 945.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Asn Asn","Annotations":"Asp Asn Asn [ C12 H19 N5 O8, overall=72.19, db=72.19, METLIN ID=20201 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Asn Asn","Ionization mode":"+","Mass":"361.123","Retention Time":"3.814","Score":"72.19","KEGG ID":"","MS1 Composite Spectrum":"(362.1303, 14150.61)(363.1333, 3357.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Asp Pro","Annotations":"Asp Asp Pro [ C13 H19 N3 O8, overall=70.66, db=70.66, METLIN ID=15816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Asp Pro","Ionization mode":"+","Mass":"345.1152","Retention Time":"6.019","Score":"70.66","KEGG ID":"","MS1 Composite Spectrum":"(346.1225, 6261.86)(347.1288, 1074.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Asp Ser","Annotations":"Asp Asp Ser [ C11 H17 N3 O9, overall=57.54, db=57.54, METLIN ID=19653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Asp Ser","Ionization mode":"-","Mass":"381.1048","Retention Time":"3.543","Score":"57.54","KEGG ID":"","MS1 Composite Spectrum":"(380.0975, 11641.34)(381.1001, 2388.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N3 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Asp Ser -3.774","Annotations":"Asp Asp Ser [ C11 H17 N3 O9, overall=70.91, db=70.91, METLIN ID=19653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Asp Ser -3.774","Ionization mode":"-","Mass":"381.1047","Retention Time":"3.774","Score":"70.91","KEGG ID":"","MS1 Composite Spectrum":"(380.0974, 14357.58)(381.1009, 2850.2)(382.1064, 641.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N3 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Ile Val","Annotations":"Asp Ile Val [ C15 H27 N3 O6, overall=43.80, db=43.80, METLIN ID=20049 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Ile Val","Ionization mode":"+","Mass":"345.1912","Retention Time":"3.328","Score":"43.8","KEGG ID":"","MS1 Composite Spectrum":"(368.1811, 2312.81)(346.1984, 10096.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Lys Leu","Annotations":"Asp Lys Leu [ C16 H30 N4 O6, overall=46.06, db=46.06, METLIN ID=19873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Lys Leu","Ionization mode":"-","Mass":"374.2195","Retention Time":"7.771","Score":"46.06","KEGG ID":"","MS1 Composite Spectrum":"(373.2122, 1889.59)(374.2147, 644.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Lys Pro","Annotations":"Asp Lys Pro [ C15 H26 N4 O6, overall=65.10, db=65.10, METLIN ID=17409 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Lys Pro","Ionization mode":"+","Mass":"358.1852","Retention Time":"4.007","Score":"65.1","KEGG ID":"","MS1 Composite Spectrum":"(359.1925, 5692.95)(360.1926, 1546.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Phe Val","Annotations":"Asp Phe Val [ C18 H25 N3 O6, overall=44.28, db=44.28, METLIN ID=17482 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Phe Val","Ionization mode":"+","Mass":"379.1748","Retention Time":"1.616","Score":"44.28","KEGG ID":"","MS1 Composite Spectrum":"(362.1732, 1460.13)(380.1805, 1689.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Pro Phe","Annotations":"Asp Pro Phe [ C18 H23 N3 O6, overall=46.81, db=46.81, METLIN ID=22971 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Pro Phe","Ionization mode":"+","Mass":"377.1577","Retention Time":"3.436","Score":"46.81","KEGG ID":"","MS1 Composite Spectrum":"(378.1665, 2186.05)(395.1882, 1728.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Ser Asn","Annotations":"Asp Ser Asn [ C11 H18 N4 O8, overall=55.10, db=55.10, METLIN ID=16742 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Ser Asn","Ionization mode":"-","Mass":"380.1207","Retention Time":"4.724","Score":"55.1","KEGG ID":"","MS1 Composite Spectrum":"(379.1134, 5033.08)(380.1163, 1125.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aspergillic acid","Annotations":"Aspergillic acid [ C12 H20 N2 O2, overall=47.58, db=47.58, CAS ID=490-02-8, KEGG ID=C10571, METLIN ID=68394 ]","CAS Number":"490-02-8","ChEBI ID":"","Compound Name":"Aspergillic acid","Ionization mode":"+","Mass":"224.1517","Retention Time":"3.908","Score":"47.58","KEGG ID":"C10571","MS1 Composite Spectrum":"(247.14, 3031.75)(242.1864, 3139.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asperuloside","Annotations":"Asperuloside [ C18 H22 O11, overall=64.78, db=64.78, CAS ID=14259-45-1, KEGG ID=C09769, METLIN ID=64053 ]","CAS Number":"14259-45-1","ChEBI ID":"","Compound Name":"Asperuloside","Ionization mode":"-","Mass":"414.1147","Retention Time":"3.037","Score":"64.78","KEGG ID":"C09769","MS1 Composite Spectrum":"(413.1074, 3699.05)(414.1126, 1217.43)(415.1195, 627.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asperuloside -3.071","Annotations":"Asperuloside [ C18 H22 O11, overall=63.93, db=63.93, CAS ID=14259-45-1, KEGG ID=C09769, METLIN ID=64053 ]","CAS Number":"14259-45-1","ChEBI ID":"","Compound Name":"Asperuloside -3.071","Ionization mode":"-","Mass":"414.1154","Retention Time":"3.071","Score":"63.93","KEGG ID":"C09769","MS1 Composite Spectrum":"(413.1081, 4602.23)(414.114, 1253.08)(415.1188, 890.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aspidoalbine","Annotations":"Aspidoalbine [ C24 H32 N2 O5, overall=43.82, db=43.82, CAS ID=2122-25-0, KEGG ID=C09038, METLIN ID=67373 ]","CAS Number":"2122-25-0","ChEBI ID":"","Compound Name":"Aspidoalbine","Ionization mode":"+","Mass":"428.2279","Retention Time":"1.397","Score":"43.82","KEGG ID":"C09038","MS1 Composite Spectrum":"(429.2366, 2572.76)(430.2381, 1749.67)(446.2596, 2119.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aspidoalbine +5.89","Annotations":"Aspidoalbine [ C24 H32 N2 O5, overall=99.38, db=99.38, CAS ID=2122-25-0, KEGG ID=C09038, METLIN ID=67373 ]","CAS Number":"2122-25-0","ChEBI ID":"","Compound Name":"Aspidoalbine +5.89","Ionization mode":"+","Mass":"428.2311","Retention Time":"5.89","Score":"99.38","KEGG ID":"C09038","MS1 Composite Spectrum":"(429.2384, 28141.9)(430.2418, 7725.54)(431.2452, 1626.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp-Phe methyl ester","Annotations":"Asp-Phe methyl ester [ C14 H18 N2 O5, overall=68.50, db=68.50, CAS ID=22839-47-0, KEGG ID=C11045, METLIN ID=6377, HMP ID=HMDB01894 ]","CAS Number":"22839-47-0","ChEBI ID":"","Compound Name":"Asp-Phe methyl ester","Ionization mode":"+","Mass":"294.1207","Retention Time":"3.25","Score":"68.5","KEGG ID":"C11045","MS1 Composite Spectrum":"(295.1279, 6939.53)(296.1292, 643.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O5","Frequency":"1","HMP ID":"HMDB01894","LMP ID":""},{"Metabolite":"Aspulvinone H -7.604","Annotations":"Aspulvinone H [ C27 H28 O5, overall=54.70, db=54.70, CAS ID=57744-69-1, KEGG ID=C02008, METLIN ID=65698 ]","CAS Number":"57744-69-1","ChEBI ID":"","Compound Name":"Aspulvinone H -7.604","Ionization mode":"-","Mass":"492.213","Retention Time":"7.604","Score":"54.7","KEGG ID":"C02008","MS1 Composite Spectrum":"(491.2058, 3572.61)(492.2058, 1290.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Astaxanthin diglucoside/ Astaxanthin ?-D-diglucoside","Annotations":"Astaxanthin diglucoside/ Astaxanthin ?-D-diglucoside [ C52 H72 O14, overall=62.30, db=62.30, Lipid ID=LMPR01070100, METLIN ID=41358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Astaxanthin diglucoside/ Astaxanthin ?-D-diglucoside","Ionization mode":"-","Mass":"920.4959","Retention Time":"5.905","Score":"62.3","KEGG ID":"","MS1 Composite Spectrum":"(919.4886, 2400.96)(920.4927, 974.5)(921.489, 1189.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H72 O14","Frequency":"1","HMP ID":"","LMP ID":"LMPR01070100"},{"Metabolite":"Atenolol","Annotations":"Atenolol [ C14 H22 N2 O3, overall=79.89, db=79.89, CAS ID=29122-68-7, KEGG ID=C06833, METLIN ID=1128, HMP ID=HMDB01924 ]","CAS Number":"29122-68-7","ChEBI ID":"","Compound Name":"Atenolol","Ionization mode":"+","Mass":"266.1636","Retention Time":"1.437","Score":"79.89","KEGG ID":"C06833","MS1 Composite Spectrum":"(267.1708, 8497.02)(268.1738, 1805.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"1","HMP ID":"HMDB01924","LMP ID":""},{"Metabolite":"Atenolol +1.623","Annotations":"Atenolol [ C14 H22 N2 O3, overall=84.08, db=84.08, CAS ID=29122-68-7, KEGG ID=C06833, METLIN ID=1128, HMP ID=HMDB01924 ]","CAS Number":"29122-68-7","ChEBI ID":"","Compound Name":"Atenolol +1.623","Ionization mode":"+","Mass":"266.1636","Retention Time":"1.623","Score":"84.08","KEGG ID":"C06833","MS1 Composite Spectrum":"(267.1709, 14980.16)(268.1739, 2757.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"1","HMP ID":"HMDB01924","LMP ID":""},{"Metabolite":"Athamantin","Annotations":"Athamantin [ C24 H30 O7, overall=73.74, db=73.74, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ]","CAS Number":"1892-56-4","ChEBI ID":"","Compound Name":"Athamantin","Ionization mode":"-","Mass":"430.2011","Retention Time":"5.355","Score":"73.74","KEGG ID":"C09123","MS1 Composite Spectrum":"(429.1938, 5162.99)(430.1966, 1400.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Athamantin -5.903","Annotations":"Athamantin [ C24 H30 O7, overall=79.40, db=79.40, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ]","CAS Number":"1892-56-4","ChEBI ID":"","Compound Name":"Athamantin -5.903","Ionization mode":"-","Mass":"430.2002","Retention Time":"5.903","Score":"79.4","KEGG ID":"C09123","MS1 Composite Spectrum":"(429.1929, 2860.42)(430.1954, 741.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Athamantin -6.482","Annotations":"Athamantin [ C24 H30 O7, overall=76.32, db=76.32, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ]","CAS Number":"1892-56-4","ChEBI ID":"","Compound Name":"Athamantin -6.482","Ionization mode":"-","Mass":"448.2113","Retention Time":"6.482","Score":"76.32","KEGG ID":"C09123","MS1 Composite Spectrum":"(447.2028, 882.39)(429.1935, 4321.05)(430.1961, 1117.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Athamantin -6.482 :1","Annotations":"Athamantin [ C24 H30 O7, overall=65.53, db=65.53, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ]","CAS Number":"1892-56-4","ChEBI ID":"","Compound Name":"Athamantin -6.482 :1","Ionization mode":"-","Mass":"430.2013","Retention Time":"6.482","Score":"65.53","KEGG ID":"C09123","MS1 Composite Spectrum":"(429.194, 4551.54)(430.1977, 1456.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Athamantin -6.693","Annotations":"Athamantin [ C24 H30 O7, overall=75.31, db=75.31, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ]","CAS Number":"1892-56-4","ChEBI ID":"","Compound Name":"Athamantin -6.693","Ionization mode":"-","Mass":"430.2007","Retention Time":"6.693","Score":"75.31","KEGG ID":"C09123","MS1 Composite Spectrum":"(429.1934, 3783.7)(430.1967, 1069.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Athamantin -7.003","Annotations":"Athamantin [ C24 H30 O7, overall=66.41, db=66.41, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ]","CAS Number":"1892-56-4","ChEBI ID":"","Compound Name":"Athamantin -7.003","Ionization mode":"-","Mass":"430.201","Retention Time":"7.003","Score":"66.41","KEGG ID":"C09123","MS1 Composite Spectrum":"(429.1937, 3164.9)(430.1988, 653.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Atraton +1.112","Annotations":"Atraton [ C9 H17 N5 O, overall=50.70, db=50.70, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ]","CAS Number":"1610-17-9","ChEBI ID":"","Compound Name":"Atraton +1.112","Ionization mode":"+","Mass":"233.1276","Retention Time":"1.112","Score":"50.7","KEGG ID":"C19098","MS1 Composite Spectrum":"(234.1349, 4813.2)(235.1296, 1345.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Atraton +3.449","Annotations":"Atraton [ C9 H17 N5 O, overall=64.58, db=64.58, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ]","CAS Number":"1610-17-9","ChEBI ID":"","Compound Name":"Atraton +3.449","Ionization mode":"+","Mass":"233.1273","Retention Time":"3.449","Score":"64.58","KEGG ID":"C19098","MS1 Composite Spectrum":"(234.1346, 10282.0)(235.1375, 1671.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Atraton +3.636","Annotations":"Atraton [ C9 H17 N5 O, overall=56.86, db=56.86, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ]","CAS Number":"1610-17-9","ChEBI ID":"","Compound Name":"Atraton +3.636","Ionization mode":"+","Mass":"251.1375","Retention Time":"3.636","Score":"56.86","KEGG ID":"C19098","MS1 Composite Spectrum":"(234.134, 11031.11)(235.1382, 2212.28)(252.1467, 1544.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Atropaldehyde +3.173","Annotations":"Atropaldehyde [ C9 H8 O, overall=11.10, db=11.10, KEGG ID=C16592, METLIN ID=71249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Atropaldehyde +3.173","Ionization mode":"+","Mass":"132.0562","Retention Time":"3.173","Score":"11.1","KEGG ID":"C16592","MS1 Composite Spectrum":"(155.0457, 1697.0)(265.119, 2168.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Atropine","Annotations":"Atropine [ C17 H23 N O3, overall=58.66, db=58.66, CAS ID=51-55-8, KEGG ID=C01479, METLIN ID=1163 ]","CAS Number":"51-55-8","ChEBI ID":"","Compound Name":"Atropine","Ionization mode":"+","Mass":"289.1691","Retention Time":"5.634","Score":"58.66","KEGG ID":"C01479","MS1 Composite Spectrum":"(290.1763, 9169.17)(291.1816, 2059.7)(292.1771, 1832.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avenanthramide A","Annotations":"Avenanthramide A [ C16 H13 N O5, overall=67.98, db=67.98, CAS ID=108605-70-5, KEGG ID=C08472, METLIN ID=67003 ]","CAS Number":"108605-70-5","ChEBI ID":"","Compound Name":"Avenanthramide A","Ionization mode":"+","Mass":"299.0809","Retention Time":"3.859","Score":"67.98","KEGG ID":"C08472","MS1 Composite Spectrum":"(300.0882, 7304.8)(301.0907, 1863.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a aglycone","Annotations":"Avermectin A1a aglycone [ C35 H50 O8, overall=57.52, db=57.52, CAS ID=, KEGG ID=C11980, METLIN ID=63695 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a aglycone","Ionization mode":"+","Mass":"615.3763","Retention Time":"6.678","Score":"57.52","KEGG ID":"C11980","MS1 Composite Spectrum":"(616.3835, 26325.35)(617.3852, 1350.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H50 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a aglycone +6.76","Annotations":"Avermectin A1a aglycone [ C35 H50 O8, overall=57.09, db=57.09, CAS ID=, KEGG ID=C11980, METLIN ID=63695 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a aglycone +6.76","Ionization mode":"+","Mass":"615.3769","Retention Time":"6.76","Score":"57.09","KEGG ID":"C11980","MS1 Composite Spectrum":"(616.3842, 39379.32)(617.3841, 2235.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H50 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin B1b aglycone","Annotations":"Avermectin B1b aglycone [ C33 H46 O8, overall=69.76, db=69.76, CAS ID=, KEGG ID=C11963, METLIN ID=63686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin B1b aglycone","Ionization mode":"-","Mass":"570.3211","Retention Time":"7.262","Score":"69.76","KEGG ID":"C11963","MS1 Composite Spectrum":"(569.314, 2586.31)(570.3161, 899.05)(551.303, 1466.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin B1b aglycone -7.684","Annotations":"Avermectin B1b aglycone [ C33 H46 O8, overall=76.34, db=76.34, CAS ID=, KEGG ID=C11963, METLIN ID=63686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin B1b aglycone -7.684","Ionization mode":"-","Mass":"570.3211","Retention Time":"7.684","Score":"76.34","KEGG ID":"C11963","MS1 Composite Spectrum":"(569.3138, 4120.68)(570.3161, 1872.12)(571.3214, 851.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin B2a aglycone","Annotations":"Avermectin B2a aglycone [ C34 H50 O9, overall=61.43, db=61.43, CAS ID=, KEGG ID=C11971, METLIN ID=63701 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin B2a aglycone","Ionization mode":"+","Mass":"619.3683","Retention Time":"6.359","Score":"61.43","KEGG ID":"C11971","MS1 Composite Spectrum":"(620.3756, 3530.24)(621.377, 1464.44)(622.3882, 4957.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H50 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Axisothiocyanate 3","Annotations":"Axisothiocyanate 3 [ C16 H25 N S, overall=77.55, db=77.55, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ]","CAS Number":"59633-81-7","ChEBI ID":"","Compound Name":"Axisothiocyanate 3","Ionization mode":"+","Mass":"285.1511","Retention Time":"3.026","Score":"77.55","KEGG ID":"C17007","MS1 Composite Spectrum":"(286.1584, 20933.59)(287.1608, 4174.1)(288.1542, 2207.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"azaperone","Annotations":"azaperone [ C19 H22 F N3 O, overall=44.56, db=44.56, CAS ID=1649-18-9, METLIN ID=3933 ]","CAS Number":"1649-18-9","ChEBI ID":"","Compound Name":"azaperone","Ionization mode":"+","Mass":"327.1769","Retention Time":"1.399","Score":"44.56","KEGG ID":"","MS1 Composite Spectrum":"(350.1649, 2229.78)(328.1858, 1932.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 F N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Azaserine","Annotations":"Azaserine [ C5 H7 N3 O4, overall=85.99, db=85.99, CAS ID=115-02-6, KEGG ID=C19194, METLIN ID=72922 ]","CAS Number":"115-02-6","ChEBI ID":"","Compound Name":"Azaserine","Ionization mode":"+","Mass":"190.07","Retention Time":"0.874","Score":"85.99","KEGG ID":"C19194","MS1 Composite Spectrum":"(191.0773, 56819.76)(192.0805, 4463.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aziridyl benzoquinone","Annotations":"Aziridyl benzoquinone [ C16 H22 N2 O6, overall=52.80, db=52.80, CAS ID=800-24-8, KEGG ID=C19333, METLIN ID=73040 ]","CAS Number":"800-24-8","ChEBI ID":"","Compound Name":"Aziridyl benzoquinone","Ionization mode":"+","Mass":"338.1492","Retention Time":"4.054","Score":"52.8","KEGG ID":"C19333","MS1 Composite Spectrum":"(339.1565, 5292.54)(340.1539, 1907.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Azithromycin","Annotations":"Azithromycin [ C38 H72 N2 O12, overall=62.01, db=62.01, Lipid ID=LMPK04000013, KEGG ID=C06838, METLIN ID=40976 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Azithromycin","Ionization mode":"-","Mass":"794.5126","Retention Time":"6.144","Score":"62.01","KEGG ID":"C06838","MS1 Composite Spectrum":"(793.5053, 4650.36)(794.5076, 2191.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H72 N2 O12","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000013"},{"Metabolite":"B-(4-Fluorobenzoyl)propionic acid","Annotations":"B-(4-Fluorobenzoyl)propionic acid [ C10 H9 F O3, overall=70.31, db=70.31, CAS ID=366-77-8, METLIN ID=1287 ]","CAS Number":"366-77-8","ChEBI ID":"","Compound Name":"B-(4-Fluorobenzoyl)propionic acid","Ionization mode":"+","Mass":"196.054","Retention Time":"3.829","Score":"70.31","KEGG ID":"","MS1 Composite Spectrum":"(197.0612, 13473.07)(198.0677, 2110.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 F O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"bacteriohopanetetrol cyclitol","Annotations":"bacteriohopanetetrol cyclitol [ C41 H73 N O8, overall=40.45, db=40.45, Lipid ID=LMPR04000018, METLIN ID=53878 ]","CAS Number":"","ChEBI ID":"","Compound Name":"bacteriohopanetetrol cyclitol","Ionization mode":"-","Mass":"767.5541","Retention Time":"0.882","Score":"40.45","KEGG ID":"","MS1 Composite Spectrum":"(766.5469, 3072.17)(767.5474, 903.27)(768.5417, 1493.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H73 N O8","Frequency":"1","HMP ID":"","LMP ID":"LMPR04000018"},{"Metabolite":"Baptifoline +3.295","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=64.10, db=64.10, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline +3.295","Ionization mode":"+","Mass":"282.1312","Retention Time":"3.295","Score":"64.1","KEGG ID":"C10755","MS1 Composite Spectrum":"(283.1385, 8852.35)(284.1522, 2053.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Barbatoflavan","Annotations":"Barbatoflavan [ C24 H28 O13, overall=70.51, db=70.51, Lipid ID=LMPK12020150, METLIN ID=47366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Barbatoflavan","Ionization mode":"-","Mass":"570.1564","Retention Time":"7.796","Score":"70.51","KEGG ID":"","MS1 Composite Spectrum":"(569.1491, 3010.14)(570.1532, 880.15)(571.1549, 642.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O13","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020150"},{"Metabolite":"BAY-60-7550","Annotations":"BAY-60-7550 [ C27 H32 N4 O4, overall=62.54, db=62.54, CAS ID=439083-90-6, METLIN ID=45308 ]","CAS Number":"439083-90-6","ChEBI ID":"","Compound Name":"BAY-60-7550","Ionization mode":"-","Mass":"522.2486","Retention Time":"9.237","Score":"62.54","KEGG ID":"","MS1 Composite Spectrum":"(521.2413, 2744.09)(522.2445, 1316.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BAY-60-7550 +6.789","Annotations":"BAY-60-7550 [ C27 H32 N4 O4, overall=75.25, db=75.25, CAS ID=439083-90-6, METLIN ID=45308 ]","CAS Number":"439083-90-6","ChEBI ID":"","Compound Name":"BAY-60-7550 +6.789","Ionization mode":"+","Mass":"476.2411","Retention Time":"6.789","Score":"75.25","KEGG ID":"","MS1 Composite Spectrum":"(499.2304, 4806.25)(500.2342, 1779.6)(477.2484, 2402.18)(494.2749, 9678.03)(495.2791, 3290.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"b-D-Glucopyranosiduronic acid","Annotations":"b-D-Glucopyranosiduronic acid [ C15 H21 N O8, overall=50.81, db=50.81, CAS ID=33150-82-2, METLIN ID=2024 ]","CAS Number":"33150-82-2","ChEBI ID":"","Compound Name":"b-D-Glucopyranosiduronic acid","Ionization mode":"+","Mass":"343.1253","Retention Time":"3.606","Score":"50.81","KEGG ID":"","MS1 Composite Spectrum":"(344.1326, 3145.28)(345.1405, 1373.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl","Annotations":"b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl [ C20 H24 O8, overall=46.53, db=46.53, CAS ID=680202-66-8, METLIN ID=1375 ]","CAS Number":"680202-66-8","ChEBI ID":"","Compound Name":"b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl","Ionization mode":"+","Mass":"392.1459","Retention Time":"6.464","Score":"46.53","KEGG ID":"","MS1 Composite Spectrum":"(415.1357, 4189.78)(410.178, 2122.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl +4.166","Annotations":"b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl [ C20 H24 O8, overall=60.75, db=60.75, CAS ID=680202-66-8, METLIN ID=1375 ]","CAS Number":"680202-66-8","ChEBI ID":"","Compound Name":"b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl +4.166","Ionization mode":"+","Mass":"392.1474","Retention Time":"4.166","Score":"60.75","KEGG ID":"","MS1 Composite Spectrum":"(393.1547, 4000.91)(394.1577, 1715.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl","Annotations":"b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl [ C20 H22 O8, overall=99.22, db=99.22, CAS ID=91488-19-6, METLIN ID=1377 ]","CAS Number":"91488-19-6","ChEBI ID":"","Compound Name":"b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl","Ionization mode":"+","Mass":"407.1583","Retention Time":"6.468","Score":"99.22","KEGG ID":"","MS1 Composite Spectrum":"(408.1655, 53085.27)(409.1687, 11685.62)(410.1731, 2402.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +5.725","Annotations":"b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl [ C20 H22 O8, overall=80.86, db=80.86, CAS ID=91488-19-6, METLIN ID=1377 ]","CAS Number":"91488-19-6","ChEBI ID":"","Compound Name":"b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +5.725","Ionization mode":"+","Mass":"412.1137","Retention Time":"5.725","Score":"80.86","KEGG ID":"","MS1 Composite Spectrum":"(413.121, 8091.84)(414.1245, 2005.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bellendine","Annotations":"Bellendine [ C12 H15 N O2, overall=44.64, db=44.64, CAS ID=32152-73-1, KEGG ID=C10846, METLIN ID=68626 ]","CAS Number":"32152-73-1","ChEBI ID":"","Compound Name":"Bellendine","Ionization mode":"+","Mass":"205.1096","Retention Time":"1.399","Score":"44.64","KEGG ID":"C10846","MS1 Composite Spectrum":"(228.0987, 5421.01)(223.1438, 2147.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benexate","Annotations":"Benexate [ C23 H27 N3 O4, overall=73.66, db=73.66, CAS ID=78718-25-9, KEGG ID=C13182, METLIN ID=69549 ]","CAS Number":"78718-25-9","ChEBI ID":"","Compound Name":"Benexate","Ionization mode":"-","Mass":"455.2038","Retention Time":"4.943","Score":"73.66","KEGG ID":"C13182","MS1 Composite Spectrum":"(454.1965, 6255.06)(455.1996, 1643.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benfotiamine","Annotations":"Benfotiamine [ C19 H23 N4 O6 P S, overall=70.54, db=70.54, CAS ID=22457-89-2, METLIN ID=44331 ]","CAS Number":"22457-89-2","ChEBI ID":"","Compound Name":"Benfotiamine","Ionization mode":"+","Mass":"466.1087","Retention Time":"1.643","Score":"70.54","KEGG ID":"","MS1 Composite Spectrum":"(467.116, 8582.68)(468.1181, 1966.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N4 O6 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benorilate","Annotations":"Benorilate [ C17 H15 N O5, overall=33.01, db=33.01, CAS ID=5003-48-5, METLIN ID=1261 ]","CAS Number":"5003-48-5","ChEBI ID":"","Compound Name":"Benorilate","Ionization mode":"-","Mass":"359.1018","Retention Time":"1.387","Score":"33.01","KEGG ID":"","MS1 Composite Spectrum":"(358.0945, 2599.32)(359.0868, 1362.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H15 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benthiavalicarb isopropyl","Annotations":"Benthiavalicarb isopropyl [ C18 H24 F N3 O3 S, overall=58.81, db=58.81, CAS ID=177406-68-7, KEGG ID=C18415, METLIN ID=72223 ]","CAS Number":"177406-68-7","ChEBI ID":"","Compound Name":"Benthiavalicarb isopropyl","Ionization mode":"+","Mass":"398.1792","Retention Time":"3.437","Score":"58.81","KEGG ID":"C18415","MS1 Composite Spectrum":"(399.1864, 3177.17)(400.1884, 1760.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 F N3 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benthiavalicarb isopropyl -6.453","Annotations":"Benthiavalicarb isopropyl [ C18 H24 F N3 O3 S, overall=62.12, db=62.12, CAS ID=177406-68-7, KEGG ID=C18415, METLIN ID=72223 ]","CAS Number":"177406-68-7","ChEBI ID":"","Compound Name":"Benthiavalicarb isopropyl -6.453","Ionization mode":"-","Mass":"381.1524","Retention Time":"6.453","Score":"62.12","KEGG ID":"C18415","MS1 Composite Spectrum":"(380.1451, 2707.78)(381.1484, 974.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 F N3 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzal chloride -0.937","Annotations":"Benzal chloride [ C7 H6 Cl2, overall=56.65, db=56.65, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ]","CAS Number":"98-87-3","ChEBI ID":"","Compound Name":"Benzal chloride -0.937","Ionization mode":"-","Mass":"159.9854","Retention Time":"0.937","Score":"56.65","KEGG ID":"C19165","MS1 Composite Spectrum":"(158.9781, 2706.43)(159.9808, 713.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzaldehyde +2.875","Annotations":"Benzaldehyde [ C7 H6 O, overall=77.25, db=77.25, CAS ID=100-52-7, KEGG ID=C00261, METLIN ID=58358, HMP ID=HMDB06115 ]","CAS Number":"100-52-7","ChEBI ID":"","Compound Name":"Benzaldehyde +2.875","Ionization mode":"+","Mass":"106.0417","Retention Time":"2.875","Score":"77.25","KEGG ID":"C00261","MS1 Composite Spectrum":"(107.049, 8538.11)(108.0523, 1188.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O","Frequency":"1","HMP ID":"HMDB06115","LMP ID":""},{"Metabolite":"Benzo[a]pyrene-trans-11,12-dihydrodiol","Annotations":"Benzo[a]pyrene-trans-11,12-dihydrodiol [ C20 H14 O2, overall=78.39, db=78.39, CAS ID=60657-27-4, KEGG ID=C18285, METLIN ID=72129 ]","CAS Number":"60657-27-4","ChEBI ID":"","Compound Name":"Benzo[a]pyrene-trans-11,12-dihydrodiol","Ionization mode":"+","Mass":"286.0993","Retention Time":"3.781","Score":"78.39","KEGG ID":"C18285","MS1 Composite Spectrum":"(287.1066, 64384.54)(288.1096, 9873.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzo[ghi]perylene","Annotations":"Benzo[ghi]perylene [ C22 H12, overall=79.14, db=79.14, CAS ID=191-24-2, KEGG ID=C14318, METLIN ID=69963 ]","CAS Number":"191-24-2","ChEBI ID":"","Compound Name":"Benzo[ghi]perylene","Ionization mode":"-","Mass":"276.0947","Retention Time":"1.076","Score":"79.14","KEGG ID":"C14318","MS1 Composite Spectrum":"(275.0875, 4437.97)(276.0885, 1089.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +1.075","Annotations":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=40.01, db=40.01, KEGG ID=C04561, METLIN ID=66209 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +1.075","Ionization mode":"+","Mass":"208.1089","Retention Time":"1.075","Score":"40.01","KEGG ID":"C04561","MS1 Composite Spectrum":"(231.0988, 1539.13)(209.1159, 3708.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate","Annotations":"Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=47.25, db=47.25, KEGG ID=C04562, METLIN ID=66210 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate","Ionization mode":"+","Mass":"208.1104","Retention Time":"5.533","Score":"47.25","KEGG ID":"C04562","MS1 Composite Spectrum":"(191.1074, 3938.13)(209.1175, 9833.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate +5.625","Annotations":"Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=85.45, db=85.45, KEGG ID=C04562, METLIN ID=66210 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate +5.625","Ionization mode":"+","Mass":"208.1097","Retention Time":"5.625","Score":"85.45","KEGG ID":"C04562","MS1 Composite Spectrum":"(209.1169, 8312.98)(210.1206, 916.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl benzoate +3.942","Annotations":"Benzyl benzoate [ C14 H12 O2, overall=47.51, db=47.51, CAS ID=120-51-4, KEGG ID=C12537, METLIN ID=1295 ]","CAS Number":"120-51-4","ChEBI ID":"","Compound Name":"Benzyl benzoate +3.942","Ionization mode":"+","Mass":"212.0836","Retention Time":"3.942","Score":"47.51","KEGG ID":"C12537","MS1 Composite Spectrum":"(230.1174, 5774.69)(442.2009, 2584.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl chloride","Annotations":"Benzyl chloride [ C7 H7 Cl, overall=38.22, db=38.22, CAS ID=100-44-7, KEGG ID=C19167, METLIN ID=72902 ]","CAS Number":"100-44-7","ChEBI ID":"","Compound Name":"Benzyl chloride","Ionization mode":"+","Mass":"143.0522","Retention Time":"3.238","Score":"38.22","KEGG ID":"C19167","MS1 Composite Spectrum":"(144.0595, 17649.56)(145.0614, 1322.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Cl","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyloxyphenylisoserine Methylester","Annotations":"Benzyloxyphenylisoserine Methylester [ C17 H17 N O4, overall=83.19, db=83.19, CAS ID=32981-85-4, METLIN ID=73564 ]","CAS Number":"32981-85-4","ChEBI ID":"","Compound Name":"Benzyloxyphenylisoserine Methylester","Ionization mode":"+","Mass":"299.1163","Retention Time":"4.741","Score":"83.19","KEGG ID":"","MS1 Composite Spectrum":"(300.1236, 13070.31)(301.1265, 2791.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzylsuccinate +4.096","Annotations":"Benzylsuccinate [ C11 H12 O4, overall=55.49, db=55.49, KEGG ID=C09816, METLIN ID=67953 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzylsuccinate +4.096","Ionization mode":"+","Mass":"208.0744","Retention Time":"4.096","Score":"55.49","KEGG ID":"C09816","MS1 Composite Spectrum":"(209.0817, 4734.02)(210.0837, 2000.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +6.22","Annotations":"Bestatin [ C16 H24 N2 O4, overall=64.61, db=64.61, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +6.22","Ionization mode":"+","Mass":"308.1746","Retention Time":"6.22","Score":"64.61","KEGG ID":"C00732","MS1 Composite Spectrum":"(309.1819, 6631.07)(310.1846, 1567.45)(311.1781, 1223.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin -3.78","Annotations":"Bestatin [ C16 H24 N2 O4, overall=71.63, db=71.63, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin -3.78","Ionization mode":"-","Mass":"308.1722","Retention Time":"3.78","Score":"71.63","KEGG ID":"C00732","MS1 Composite Spectrum":"(307.165, 3300.47)(308.1696, 816.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin -5.817","Annotations":"Bestatin [ C16 H24 N2 O4, overall=56.12, db=56.12, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin -5.817","Ionization mode":"-","Mass":"308.1723","Retention Time":"5.817","Score":"56.12","KEGG ID":"C00732","MS1 Composite Spectrum":"(307.165, 2386.51)(308.1689, 927.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin -6.053","Annotations":"Bestatin [ C16 H24 N2 O4, overall=62.28, db=62.28, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin -6.053","Ionization mode":"-","Mass":"308.1728","Retention Time":"6.053","Score":"62.28","KEGG ID":"C00732","MS1 Composite Spectrum":"(307.1655, 2653.98)(308.1677, 820.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"beta-Eucaine","Annotations":"beta-Eucaine [ C15 H21 N O2, overall=67.30, db=67.30, CAS ID=500-34-5, KEGG ID=C14167, METLIN ID=69846 ]","CAS Number":"500-34-5","ChEBI ID":"","Compound Name":"beta-Eucaine","Ionization mode":"-","Mass":"293.1617","Retention Time":"5.619","Score":"67.3","KEGG ID":"C14167","MS1 Composite Spectrum":"(292.1545, 4441.83)(293.1582, 1258.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Betaine aldehyde +0.841","Annotations":"Betaine aldehyde [ C5 H12 N O, overall=83.15, db=83.15, CAS ID=7418-61-3, KEGG ID=C00576, METLIN ID=278, HMP ID=HMDB01252 ]","CAS Number":"7418-61-3","ChEBI ID":"","Compound Name":"Betaine aldehyde +0.841","Ionization mode":"+","Mass":"84.0576","Retention Time":"0.841","Score":"83.15","KEGG ID":"C00576","MS1 Composite Spectrum":"(85.065, 1818.49)(102.0914, 30170.09)(103.095, 734.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O","Frequency":"1","HMP ID":"HMDB01252","LMP ID":""},{"Metabolite":"Betaine aldehyde +4.299","Annotations":"Betaine aldehyde [ C5 H12 N O, overall=47.61, db=47.61, CAS ID=7418-61-3, KEGG ID=C00576, METLIN ID=278, HMP ID=HMDB01252 ]","CAS Number":"7418-61-3","ChEBI ID":"","Compound Name":"Betaine aldehyde +4.299","Ionization mode":"+","Mass":"84.0575","Retention Time":"4.299","Score":"47.61","KEGG ID":"C00576","MS1 Composite Spectrum":"(85.0648, 1542.14)(102.0913, 1750.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O","Frequency":"1","HMP ID":"HMDB01252","LMP ID":""},{"Metabolite":"beta-Zearalanol","Annotations":"beta-Zearalanol [ C18 H26 O5, overall=40.16, db=40.16, CAS ID=42422-68-4, KEGG ID=C14753, METLIN ID=70307 ]","CAS Number":"42422-68-4","ChEBI ID":"","Compound Name":"beta-Zearalanol","Ionization mode":"+","Mass":"339.2051","Retention Time":"6.843","Score":"40.16","KEGG ID":"C14753","MS1 Composite Spectrum":"(340.2124, 5986.48)(341.2055, 2206.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bethanechol +0.871","Annotations":"Bethanechol [ C7 H17 N2 O2, overall=46.95, db=46.95, CAS ID=674-38-4, KEGG ID=C06850, METLIN ID=1323 ]","CAS Number":"674-38-4","ChEBI ID":"","Compound Name":"Bethanechol +0.871","Ionization mode":"+","Mass":"143.0949","Retention Time":"0.871","Score":"46.95","KEGG ID":"C06850","MS1 Composite Spectrum":"(144.1018, 1509.23)(161.1288, 12775.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"b-Glucose +0.999","Annotations":"b-Glucose [ C6 H12 O6, overall=84.83, db=84.83, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ]","CAS Number":"492-61-5","ChEBI ID":"","Compound Name":"b-Glucose +0.999","Ionization mode":"+","Mass":"202.0458","Retention Time":"0.999","Score":"84.83","KEGG ID":"C00221","MS1 Composite Spectrum":"(203.0531, 29792.31)(204.0564, 2548.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"1","HMP ID":"HMDB00516","LMP ID":""},{"Metabolite":"Bifemelane M1","Annotations":"Bifemelane M1 [ C18 H23 N O2, overall=43.87, db=43.87, CAS ID=101686-63-9, METLIN ID=1333 ]","CAS Number":"101686-63-9","ChEBI ID":"","Compound Name":"Bifemelane M1","Ionization mode":"+","Mass":"285.1697","Retention Time":"4.033","Score":"43.87","KEGG ID":"","MS1 Composite Spectrum":"(308.1596, 1757.75)(286.1767, 5885.47)(287.1864, 2188.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bifemelane M1 +4.534","Annotations":"Bifemelane M1 [ C18 H23 N O2, overall=40.92, db=40.92, CAS ID=101686-63-9, METLIN ID=1333 ]","CAS Number":"101686-63-9","ChEBI ID":"","Compound Name":"Bifemelane M1 +4.534","Ionization mode":"+","Mass":"285.1703","Retention Time":"4.534","Score":"40.92","KEGG ID":"","MS1 Composite Spectrum":"(308.1607, 3845.42)(286.1764, 3588.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BILA 2185BS","Annotations":"BILA 2185BS [ C35 H46 N4 O4 S, overall=45.88, db=45.88, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ]","CAS Number":"154612-58-5","ChEBI ID":"","Compound Name":"BILA 2185BS","Ionization mode":"+","Mass":"618.3228","Retention Time":"9.086","Score":"45.88","KEGG ID":"C15657","MS1 Composite Spectrum":"(641.3113, 1059.96)(619.3302, 2435.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H46 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BILA 2185BS +6.406","Annotations":"BILA 2185BS [ C35 H46 N4 O4 S, overall=47.59, db=47.59, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ]","CAS Number":"154612-58-5","ChEBI ID":"","Compound Name":"BILA 2185BS +6.406","Ionization mode":"+","Mass":"618.3198","Retention Time":"6.406","Score":"47.59","KEGG ID":"C15657","MS1 Composite Spectrum":"(619.3271, 8347.41)(620.3325, 3035.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H46 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BILA 2185BS +7.838","Annotations":"BILA 2185BS [ C35 H46 N4 O4 S, overall=40.73, db=40.73, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ]","CAS Number":"154612-58-5","ChEBI ID":"","Compound Name":"BILA 2185BS +7.838","Ionization mode":"+","Mass":"640.3105","Retention Time":"7.838","Score":"40.73","KEGG ID":"C15657","MS1 Composite Spectrum":"(641.3178, 7463.39)(642.319, 1934.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H46 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Binapacryl","Annotations":"Binapacryl [ C15 H18 N2 O6, overall=46.92, db=46.92, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ]","CAS Number":"485-31-4","ChEBI ID":"","Compound Name":"Binapacryl","Ionization mode":"+","Mass":"322.1175","Retention Time":"4.3","Score":"46.92","KEGG ID":"C19022","MS1 Composite Spectrum":"(345.1091, 2041.76)(323.1233, 3369.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Binapacryl +3.242","Annotations":"Binapacryl [ C15 H18 N2 O6, overall=42.08, db=42.08, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ]","CAS Number":"485-31-4","ChEBI ID":"","Compound Name":"Binapacryl +3.242","Ionization mode":"+","Mass":"322.1176","Retention Time":"3.242","Score":"42.08","KEGG ID":"C19022","MS1 Composite Spectrum":"(323.1251, 4161.62)(340.1507, 1093.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Binapacryl +3.411","Annotations":"Binapacryl [ C15 H18 N2 O6, overall=75.52, db=75.52, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ]","CAS Number":"485-31-4","ChEBI ID":"","Compound Name":"Binapacryl +3.411","Ionization mode":"+","Mass":"322.1156","Retention Time":"3.411","Score":"75.52","KEGG ID":"C19022","MS1 Composite Spectrum":"(323.1229, 14580.76)(324.1315, 2216.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Binapacryl +6.926","Annotations":"Binapacryl [ C15 H18 N2 O6, overall=47.43, db=47.43, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ]","CAS Number":"485-31-4","ChEBI ID":"","Compound Name":"Binapacryl +6.926","Ionization mode":"+","Mass":"322.1165","Retention Time":"6.926","Score":"47.43","KEGG ID":"C19022","MS1 Composite Spectrum":"(667.2214, 2303.04)(323.124, 2926.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Biopterin +0.926","Annotations":"Biopterin [ C9 H11 N5 O3, overall=46.41, db=46.41, CAS ID=22150-76-1, KEGG ID=C06313, METLIN ID=247, HMP ID=HMDB00468 ]","CAS Number":"22150-76-1","ChEBI ID":"","Compound Name":"Biopterin +0.926","Ionization mode":"+","Mass":"237.0869","Retention Time":"0.926","Score":"46.41","KEGG ID":"C06313","MS1 Composite Spectrum":"(220.084, 1904.13)(238.094, 2738.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O3","Frequency":"1","HMP ID":"HMDB00468","LMP ID":""},{"Metabolite":"Bioresmethrin +4.52","Annotations":"Bioresmethrin [ C22 H26 O3, overall=88.06, db=88.06, CAS ID=28434-01-7, KEGG ID=C16810, METLIN ID=71360 ]","CAS Number":"28434-01-7","ChEBI ID":"","Compound Name":"Bioresmethrin +4.52","Ionization mode":"+","Mass":"360.1688","Retention Time":"4.52","Score":"88.06","KEGG ID":"C16810","MS1 Composite Spectrum":"(361.1761, 30858.43)(362.1794, 8225.42)(363.18, 2245.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Biotin-X-NHS","Annotations":"Biotin-X-NHS [ C20 H30 N4 O6 S, overall=65.67, db=65.67, CAS ID=72040-63-2, METLIN ID=64814 ]","CAS Number":"72040-63-2","ChEBI ID":"","Compound Name":"Biotin-X-NHS","Ionization mode":"+","Mass":"454.1895","Retention Time":"3.871","Score":"65.67","KEGG ID":"","MS1 Composite Spectrum":"(455.1967, 9719.45)(456.1995, 3045.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Biperiden","Annotations":"Biperiden [ C21 H29 N O, overall=62.91, db=62.91, CAS ID=514-65-8, KEGG ID=C07941, METLIN ID=1342 ]","CAS Number":"514-65-8","ChEBI ID":"","Compound Name":"Biperiden","Ionization mode":"+","Mass":"333.2066","Retention Time":"7.42","Score":"62.91","KEGG ID":"C07941","MS1 Composite Spectrum":"(334.2139, 5387.22)(335.2189, 2022.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bis(2-chloroethyl)ether","Annotations":"Bis(2-chloroethyl)ether [ C4 H8 Cl2 O, overall=54.25, db=54.25, CAS ID=111-44-4, KEGG ID=C14688, METLIN ID=70262 ]","CAS Number":"111-44-4","ChEBI ID":"","Compound Name":"Bis(2-chloroethyl)ether","Ionization mode":"-","Mass":"202.0173","Retention Time":"1.757","Score":"54.25","KEGG ID":"C14688","MS1 Composite Spectrum":"(201.01, 21768.35)(202.0127, 2301.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 Cl2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"bis(4-fluorophenyl)-Methanone","Annotations":"bis(4-fluorophenyl)-Methanone [ C13 H8 F2 O, overall=67.54, db=67.54, CAS ID=345-92-6, METLIN ID=2735 ]","CAS Number":"345-92-6","ChEBI ID":"","Compound Name":"bis(4-fluorophenyl)-Methanone","Ionization mode":"+","Mass":"235.0805","Retention Time":"3.939","Score":"67.54","KEGG ID":"","MS1 Composite Spectrum":"(236.0878, 7910.62)(237.0897, 1904.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 F2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bis(4-hydroxyphenyl)methanol","Annotations":"Bis(4-hydroxyphenyl)methanol [ C13 H12 O3, overall=43.47, db=43.47, KEGG ID=C18215, METLIN ID=72075 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bis(4-hydroxyphenyl)methanol","Ionization mode":"+","Mass":"216.0772","Retention Time":"0.97","Score":"43.47","KEGG ID":"C18215","MS1 Composite Spectrum":"(217.083, 1506.84)(234.1115, 2628.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bis(4-hydroxyphenyl)methanol -6.593","Annotations":"Bis(4-hydroxyphenyl)methanol [ C13 H12 O3, overall=70.86, db=70.86, KEGG ID=C18215, METLIN ID=72075 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bis(4-hydroxyphenyl)methanol -6.593","Ionization mode":"-","Mass":"262.0835","Retention Time":"6.593","Score":"70.86","KEGG ID":"C18215","MS1 Composite Spectrum":"(261.0762, 3755.8)(262.0794, 901.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bisacodyl diphenol","Annotations":"Bisacodyl diphenol [ C18 H15 N O2, overall=98.09, db=98.09, CAS ID=603-41-8, METLIN ID=1349 ]","CAS Number":"603-41-8","ChEBI ID":"","Compound Name":"Bisacodyl diphenol","Ionization mode":"+","Mass":"277.1109","Retention Time":"5.783","Score":"98.09","KEGG ID":"","MS1 Composite Spectrum":"(278.1182, 134645.27)(279.1216, 27085.89)(280.1254, 3650.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bisdesethylchloroquine","Annotations":"Bisdesethylchloroquine [ C14 H18 Cl N3, overall=31.29, db=31.29, CAS ID=4298-14-0, METLIN ID=3187 ]","CAS Number":"4298-14-0","ChEBI ID":"","Compound Name":"Bisdesethylchloroquine","Ionization mode":"+","Mass":"263.1171","Retention Time":"1.401","Score":"31.29","KEGG ID":"","MS1 Composite Spectrum":"(264.1252, 4321.29)(281.1505, 5484.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 Cl N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bisdesethylchloroquine +6.413","Annotations":"Bisdesethylchloroquine [ C14 H18 Cl N3, overall=34.02, db=34.02, CAS ID=4298-14-0, METLIN ID=3187 ]","CAS Number":"4298-14-0","ChEBI ID":"","Compound Name":"Bisdesethylchloroquine +6.413","Ionization mode":"+","Mass":"298.1583","Retention Time":"6.413","Score":"34.02","KEGG ID":"","MS1 Composite Spectrum":"(281.1551, 5386.87)(282.1651, 1661.81)(283.1491, 1456.2)(299.1656, 4552.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 Cl N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bisindolylmaleimide I","Annotations":"Bisindolylmaleimide I [ C25 H24 N4 O2, overall=69.39, db=69.39, CAS ID=133052-90-1, KEGG ID=C11238, METLIN ID=45523 ]","CAS Number":"133052-90-1","ChEBI ID":"","Compound Name":"Bisindolylmaleimide I","Ionization mode":"-","Mass":"412.1907","Retention Time":"7.441","Score":"69.39","KEGG ID":"C11238","MS1 Composite Spectrum":"(411.1834, 2699.01)(412.1852, 1037.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bisphenol A bis(chloroformate) -5.381","Annotations":"Bisphenol A bis(chloroformate) [ C17 H14 Cl2 O4, overall=67.72, db=67.72, CAS ID=2024-88-6, KEGG ID=C14346, METLIN ID=69982 ]","CAS Number":"2024-88-6","ChEBI ID":"","Compound Name":"Bisphenol A bis(chloroformate) -5.381","Ionization mode":"-","Mass":"412.0499","Retention Time":"5.381","Score":"67.72","KEGG ID":"C14346","MS1 Composite Spectrum":"(411.0426, 3967.07)(412.047, 726.46)(413.0401, 2179.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 Cl2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bisphenol A dimethacrylate","Annotations":"Bisphenol A dimethacrylate [ C23 H24 O4, overall=79.26, db=79.26, CAS ID=3253-39-2, KEGG ID=C14345, METLIN ID=69981 ]","CAS Number":"3253-39-2","ChEBI ID":"","Compound Name":"Bisphenol A dimethacrylate","Ionization mode":"+","Mass":"364.1667","Retention Time":"4.821","Score":"79.26","KEGG ID":"C14345","MS1 Composite Spectrum":"(387.1556, 6339.07)(388.1603, 1687.86)(365.1745, 5567.09)(366.1794, 1351.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bleekerine","Annotations":"Bleekerine [ C23 H25 N2 O5, overall=46.00, db=46.00, CAS ID=41758-43-4, KEGG ID=C09046, METLIN ID=67381 ]","CAS Number":"41758-43-4","ChEBI ID":"","Compound Name":"Bleekerine","Ionization mode":"+","Mass":"386.1858","Retention Time":"10.029","Score":"46","KEGG ID":"C09046","MS1 Composite Spectrum":"(409.175, 10552.95)(404.2196, 3104.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H25 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bluensidine","Annotations":"Bluensidine [ C8 H16 N4 O6, overall=35.78, db=35.78, KEGG ID=C17967, METLIN ID=71963 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bluensidine","Ionization mode":"+","Mass":"264.1038","Retention Time":"1.571","Score":"35.78","KEGG ID":"C17967","MS1 Composite Spectrum":"(287.0909, 1498.54)(265.1124, 2319.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BM 567","Annotations":"BM 567 [ C18 H28 N4 O5 S, overall=47.58, db=47.58, CAS ID=284464-77-3, METLIN ID=45387 ]","CAS Number":"284464-77-3","ChEBI ID":"","Compound Name":"BM 567","Ionization mode":"+","Mass":"206.0896","Retention Time":"4.413","Score":"47.58","KEGG ID":"","MS1 Composite Spectrum":"(207.0985, 1732.12)(413.1852, 2781.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N4 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BMPN-benzoic acid glucuronide","Annotations":"BMPN-benzoic acid glucuronide [ C21 H24 N2 O8, overall=72.66, db=72.66, CAS ID=, METLIN ID=682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"BMPN-benzoic acid glucuronide","Ionization mode":"+","Mass":"432.1532","Retention Time":"4.07","Score":"72.66","KEGG ID":"","MS1 Composite Spectrum":"(433.1605, 18592.31)(434.1624, 5728.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Asn","Annotations":"Boc-Asn [ C9 H16 N2 O5, overall=44.73, db=44.73, CAS ID=7536-55-2, KEGG ID=C01410, METLIN ID=65591 ]","CAS Number":"7536-55-2","ChEBI ID":"","Compound Name":"Boc-Asn","Ionization mode":"-","Mass":"232.1051","Retention Time":"0.996","Score":"44.73","KEGG ID":"C01410","MS1 Composite Spectrum":"(231.0977, 1521.95)(277.1033, 3489.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Gly-OMe +1.395","Annotations":"Boc-Phe(NMe)-Gly-OMe [ C18 H26 N2 O5, overall=47.36, db=47.36, METLIN ID=65476 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Gly-OMe +1.395","Ionization mode":"+","Mass":"372.1672","Retention Time":"1.395","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(355.1676, 2513.68)(373.1731, 3671.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.22","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=70.15, db=70.15, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.22","Ionization mode":"+","Mass":"608.3203","Retention Time":"6.22","Score":"70.15","KEGG ID":"","MS1 Composite Spectrum":"(609.3276, 3688.54)(610.3322, 1547.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.554","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=74.69, db=74.69, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.554","Ionization mode":"+","Mass":"608.3206","Retention Time":"6.554","Score":"74.69","KEGG ID":"","MS1 Composite Spectrum":"(609.3279, 6412.5)(610.332, 2230.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.169","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=69.83, db=69.83, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.169","Ionization mode":"+","Mass":"608.3191","Retention Time":"7.169","Score":"69.83","KEGG ID":"","MS1 Composite Spectrum":"(609.3264, 3359.77)(610.3316, 1217.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.947","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=60.71, db=60.71, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.947","Ionization mode":"+","Mass":"608.3197","Retention Time":"7.947","Score":"60.71","KEGG ID":"","MS1 Composite Spectrum":"(631.3085, 1268.54)(609.327, 5353.18)(610.3294, 2699.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Pro-DVal(NMe)-Val-OMe","Annotations":"Boc-Pro-DVal(NMe)-Val-OMe [ C22 H39 N3 O6, overall=72.77, db=72.77, METLIN ID=65474 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Pro-DVal(NMe)-Val-OMe","Ionization mode":"+","Mass":"458.3089","Retention Time":"4.114","Score":"72.77","KEGG ID":"","MS1 Composite Spectrum":"(459.3162, 9160.97)(460.3202, 2836.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H39 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Pro-Phe(NMe)-Gly-OMe","Annotations":"Boc-Pro-Phe(NMe)-Gly-OMe [ C23 H33 N3 O6, overall=35.75, db=35.75, METLIN ID=65473 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Pro-Phe(NMe)-Gly-OMe","Ionization mode":"+","Mass":"447.2336","Retention Time":"3.427","Score":"35.75","KEGG ID":"","MS1 Composite Spectrum":"(470.2259, 1386.62)(448.2395, 3672.47)(449.2409, 1263.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H33 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"B-Octylglucoside","Annotations":"B-Octylglucoside [ C14 H28 O6, overall=76.07, db=76.07, CAS ID=29836-26-8, METLIN ID=24055 ]","CAS Number":"29836-26-8","ChEBI ID":"","Compound Name":"B-Octylglucoside","Ionization mode":"+","Mass":"292.1881","Retention Time":"3.859","Score":"76.07","KEGG ID":"","MS1 Composite Spectrum":"(293.1954, 6124.29)(294.199, 1361.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BQ 123 +9.26","Annotations":"BQ 123 [ C31 H42 N6 O7, overall=55.55, db=55.55, CAS ID=136553-81-6, KEGG ID=C11587, METLIN ID=69112 ]","CAS Number":"136553-81-6","ChEBI ID":"","Compound Name":"BQ 123 +9.26","Ionization mode":"+","Mass":"632.2926","Retention Time":"9.26","Score":"55.55","KEGG ID":"C11587","MS1 Composite Spectrum":"(633.2998, 6536.19)(634.3041, 2267.79)(635.3147, 3319.88)(636.3154, 498.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H42 N6 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Brevetoxin C","Annotations":"Brevetoxin C [ C49 H69 Cl O14, overall=43.10, db=43.10, CAS ID=82983-92-4, KEGG ID=C20015, METLIN ID=73500 ]","CAS Number":"82983-92-4","ChEBI ID":"","Compound Name":"Brevetoxin C","Ionization mode":"-","Mass":"962.4487","Retention Time":"7.789","Score":"43.1","KEGG ID":"C20015","MS1 Composite Spectrum":"(961.4415, 6371.63)(962.4447, 3319.25)(963.447, 1650.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H69 Cl O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bromotheophylline","Annotations":"Bromotheophylline [ C7 H7 Br N4 O2, overall=52.10, db=52.10, CAS ID=, METLIN ID=43296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bromotheophylline","Ionization mode":"-","Mass":"303.9793","Retention Time":"4.41","Score":"52.1","KEGG ID":"","MS1 Composite Spectrum":"(302.972, 3923.14)(303.9741, 941.16)(304.9676, 2011.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Br N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Brosimacutin B","Annotations":"Brosimacutin B [ C20 H22 O6, overall=74.56, db=74.56, Lipid ID=LMPK12140043, METLIN ID=52533 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Brosimacutin B","Ionization mode":"+","Mass":"375.1684","Retention Time":"4.46","Score":"74.56","KEGG ID":"","MS1 Composite Spectrum":"(376.1757, 9346.83)(377.1781, 2748.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140043"},{"Metabolite":"Bruceantin -7.634","Annotations":"Bruceantin [ C28 H36 O11, overall=58.55, db=58.55, CAS ID=41451-75-6, KEGG ID=C08749, METLIN ID=67168 ]","CAS Number":"41451-75-6","ChEBI ID":"","Compound Name":"Bruceantin -7.634","Ionization mode":"-","Mass":"594.2335","Retention Time":"7.634","Score":"58.55","KEGG ID":"C08749","MS1 Composite Spectrum":"(593.2262, 2474.97)(594.227, 1064.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Brugine +0.972","Annotations":"Brugine [ C12 H19 N O2 S2, overall=47.58, db=47.58, CAS ID=14912-30-2, KEGG ID=C10849, METLIN ID=68628 ]","CAS Number":"14912-30-2","ChEBI ID":"","Compound Name":"Brugine +0.972","Ionization mode":"+","Mass":"128.0285","Retention Time":"0.972","Score":"47.58","KEGG ID":"C10849","MS1 Composite Spectrum":"(146.061, 1504.08)(274.0931, 1671.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Brunfelsamidine","Annotations":"Brunfelsamidine [ C5 H7 N3, overall=84.73, db=84.73, CAS ID=97744-98-4, KEGG ID=C10133, METLIN ID=68140 ]","CAS Number":"97744-98-4","ChEBI ID":"","Compound Name":"Brunfelsamidine","Ionization mode":"+","Mass":"109.0642","Retention Time":"0.906","Score":"84.73","KEGG ID":"C10133","MS1 Composite Spectrum":"(110.0715, 16787.21)(111.0742, 1557.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Brunfelsamidine +3.936","Annotations":"Brunfelsamidine [ C5 H7 N3, overall=40.21, db=40.21, CAS ID=97744-98-4, KEGG ID=C10133, METLIN ID=68140 ]","CAS Number":"97744-98-4","ChEBI ID":"","Compound Name":"Brunfelsamidine +3.936","Ionization mode":"+","Mass":"92.0364","Retention Time":"3.936","Score":"40.21","KEGG ID":"C10133","MS1 Composite Spectrum":"(110.0702, 6501.68)(202.1075, 1447.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bryophyllin A","Annotations":"Bryophyllin A [ C26 H32 O8, overall=46.37, db=46.37, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ]","CAS Number":"105608-32-0","ChEBI ID":"","Compound Name":"Bryophyllin A","Ionization mode":"+","Mass":"472.2108","Retention Time":"6.285","Score":"46.37","KEGG ID":"C08852","MS1 Composite Spectrum":"(495.2004, 1940.91)(490.2443, 2450.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bryophyllin A +7.684","Annotations":"Bryophyllin A [ C26 H32 O8, overall=78.26, db=78.26, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ]","CAS Number":"105608-32-0","ChEBI ID":"","Compound Name":"Bryophyllin A +7.684","Ionization mode":"+","Mass":"472.2092","Retention Time":"7.684","Score":"78.26","KEGG ID":"C08852","MS1 Composite Spectrum":"(495.1986, 4057.23)(473.2164, 9750.67)(474.2213, 2549.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bryophyllin A -7.558","Annotations":"Bryophyllin A [ C26 H32 O8, overall=63.97, db=63.97, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ]","CAS Number":"105608-32-0","ChEBI ID":"","Compound Name":"Bryophyllin A -7.558","Ionization mode":"-","Mass":"472.2094","Retention Time":"7.558","Score":"63.97","KEGG ID":"C08852","MS1 Composite Spectrum":"(471.2021, 2302.36)(472.2022, 814.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bryostatin 1","Annotations":"Bryostatin 1 [ C47 H68 O17, overall=57.66, db=57.66, CAS ID=83314-01-6, KEGG ID=C05149, METLIN ID=66296 ]","CAS Number":"83314-01-6","ChEBI ID":"","Compound Name":"Bryostatin 1","Ionization mode":"-","Mass":"964.4654","Retention Time":"7.462","Score":"57.66","KEGG ID":"C05149","MS1 Composite Spectrum":"(963.4582, 2073.15)(964.4607, 1335.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H68 O17","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Buclizine","Annotations":"Buclizine [ C28 H33 Cl N2, overall=25.88, db=25.88, CAS ID=82-95-1, KEGG ID=C07777, METLIN ID=66738 ]","CAS Number":"82-95-1","ChEBI ID":"","Compound Name":"Buclizine","Ionization mode":"+","Mass":"432.2364","Retention Time":"8.217","Score":"25.88","KEGG ID":"C07777","MS1 Composite Spectrum":"(455.2259, 6593.9)(450.2694, 2203.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H33 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bufotalin","Annotations":"Bufotalin [ C26 H36 O6, overall=98.39, db=98.39, CAS ID=471-95-4, KEGG ID=C16923, METLIN ID=71435 ]","CAS Number":"471-95-4","ChEBI ID":"","Compound Name":"Bufotalin","Ionization mode":"+","Mass":"444.2512","Retention Time":"6.795","Score":"98.39","KEGG ID":"C16923","MS1 Composite Spectrum":"(427.2487, 5197.36)(428.2513, 1733.37)(445.2584, 47347.28)(446.2617, 14862.38)(447.2656, 2996.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bupirimate","Annotations":"Bupirimate [ C13 H24 N4 O3 S, overall=27.57, db=27.57, CAS ID=41483-43-6, KEGG ID=C18776, METLIN ID=72546 ]","CAS Number":"41483-43-6","ChEBI ID":"","Compound Name":"Bupirimate","Ionization mode":"+","Mass":"316.1557","Retention Time":"1.393","Score":"27.57","KEGG ID":"C18776","MS1 Composite Spectrum":"(339.1473, 1983.45)(317.1614, 2587.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +1.122","Annotations":"butalbital [ C11 H16 N2 O3, overall=46.18, db=46.18, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +1.122","Ionization mode":"+","Mass":"224.1169","Retention Time":"1.122","Score":"46.18","KEGG ID":"","MS1 Composite Spectrum":"(225.1242, 7965.16)(226.121, 3197.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +1.311","Annotations":"butalbital [ C11 H16 N2 O3, overall=76.21, db=76.21, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +1.311","Ionization mode":"+","Mass":"241.1432","Retention Time":"1.311","Score":"76.21","KEGG ID":"","MS1 Composite Spectrum":"(242.1505, 11395.16)(243.152, 2150.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +3.874","Annotations":"butalbital [ C11 H16 N2 O3, overall=84.15, db=84.15, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +3.874","Ionization mode":"+","Mass":"241.1432","Retention Time":"3.874","Score":"84.15","KEGG ID":"","MS1 Composite Spectrum":"(242.1505, 36808.6)(243.154, 5372.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Buthionine sulfoximine","Annotations":"Buthionine sulfoximine [ C8 H18 N2 O3 S, overall=42.54, db=42.54, CAS ID=5072-26-4, KEGG ID=C04543, METLIN ID=66203 ]","CAS Number":"5072-26-4","ChEBI ID":"","Compound Name":"Buthionine sulfoximine","Ionization mode":"+","Mass":"100.0601","Retention Time":"1.398","Score":"42.54","KEGG ID":"C04543","MS1 Composite Spectrum":"(123.048, 2132.78)(223.11, 6972.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"butoconazole","Annotations":"butoconazole [ C19 H17 Cl3 N2 S, overall=35.98, db=35.98, CAS ID=, KEGG ID=C08065, METLIN ID=3943 ]","CAS Number":"","ChEBI ID":"","Compound Name":"butoconazole","Ionization mode":"-","Mass":"410.0203","Retention Time":"1.699","Score":"35.98","KEGG ID":"C08065","MS1 Composite Spectrum":"(409.0128, 2284.87)(455.0194, 794.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H17 Cl3 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butonate","Annotations":"Butonate [ C8 H14 Cl3 O5 P, overall=53.10, db=53.10, CAS ID=126-22-7, KEGG ID=C18967, METLIN ID=72726 ]","CAS Number":"126-22-7","ChEBI ID":"","Compound Name":"Butonate","Ionization mode":"+","Mass":"325.9624","Retention Time":"0.837","Score":"53.1","KEGG ID":"C18967","MS1 Composite Spectrum":"(326.9696, 3384.85)(327.9722, 1479.0)(328.9659, 1991.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 Cl3 O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=78.77, db=78.77, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl","Ionization mode":"+","Mass":"226.121","Retention Time":"4.546","Score":"78.77","KEGG ID":"C19142","MS1 Composite Spectrum":"(227.1283, 18936.16)(228.131, 3488.08)(244.1547, 5128.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +10.215","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=46.86, db=46.86, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +10.215","Ionization mode":"+","Mass":"226.121","Retention Time":"10.215","Score":"46.86","KEGG ID":"C19142","MS1 Composite Spectrum":"(227.1282, 2881.39)(244.1551, 1410.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +5.26","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=81.22, db=81.22, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +5.26","Ionization mode":"+","Mass":"226.1216","Retention Time":"5.26","Score":"81.22","KEGG ID":"C19142","MS1 Composite Spectrum":"(249.1109, 14086.55)(250.1144, 1820.12)(244.1544, 2042.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +7.471","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=47.41, db=47.41, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +7.471","Ionization mode":"+","Mass":"226.122","Retention Time":"7.471","Score":"47.41","KEGG ID":"C19142","MS1 Composite Spectrum":"(249.1121, 1393.92)(227.128, 1877.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl -5.237","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=81.80, db=81.80, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl -5.237","Ionization mode":"-","Mass":"226.12","Retention Time":"5.237","Score":"81.8","KEGG ID":"C19142","MS1 Composite Spectrum":"(225.1127, 6458.89)(226.1158, 1086.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butralin +3.752","Annotations":"Butralin [ C14 H21 N3 O4, overall=46.22, db=46.22, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ]","CAS Number":"33629-47-9","ChEBI ID":"","Compound Name":"Butralin +3.752","Ionization mode":"+","Mass":"295.1516","Retention Time":"3.752","Score":"46.22","KEGG ID":"C18582","MS1 Composite Spectrum":"(318.1386, 1644.26)(313.1864, 3405.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butralin +3.902","Annotations":"Butralin [ C14 H21 N3 O4, overall=65.30, db=65.30, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ]","CAS Number":"33629-47-9","ChEBI ID":"","Compound Name":"Butralin +3.902","Ionization mode":"+","Mass":"312.1802","Retention Time":"3.902","Score":"65.3","KEGG ID":"C18582","MS1 Composite Spectrum":"(313.1875, 41039.38)(314.1875, 11664.09)(315.1837, 2863.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butralin +4.489","Annotations":"Butralin [ C14 H21 N3 O4, overall=30.57, db=30.57, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ]","CAS Number":"33629-47-9","ChEBI ID":"","Compound Name":"Butralin +4.489","Ionization mode":"+","Mass":"295.1506","Retention Time":"4.489","Score":"30.57","KEGG ID":"C18582","MS1 Composite Spectrum":"(318.1384, 1750.72)(313.1846, 7041.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Byakangelicin +3.519","Annotations":"Byakangelicin [ C17 H18 O7, overall=43.46, db=43.46, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ]","CAS Number":"482-25-7","ChEBI ID":"","Compound Name":"Byakangelicin +3.519","Ionization mode":"+","Mass":"167.0529","Retention Time":"3.519","Score":"43.46","KEGG ID":"C09141","MS1 Composite Spectrum":"(168.0593, 1486.62)(335.1137, 3759.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Byakangelicin -5.608","Annotations":"Byakangelicin [ C17 H18 O7, overall=73.83, db=73.83, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ]","CAS Number":"482-25-7","ChEBI ID":"","Compound Name":"Byakangelicin -5.608","Ionization mode":"-","Mass":"334.1043","Retention Time":"5.608","Score":"73.83","KEGG ID":"C09141","MS1 Composite Spectrum":"(333.097, 3507.76)(334.1011, 884.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 Cl3 N5 O S5","Annotations":"[ C10 Cl3 N5 O S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 Cl3 N5 O S5","Ionization mode":"+","Mass":"470.7778","Retention Time":"0.884","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(964.5483, 2386.08)(488.811, 4986.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 Cl3 N5 O S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H Cl N O10 S3 -0.889","Annotations":"[ C10 H Cl N O10 S3, overall=34.37, db=0.00, mfg=68.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H Cl N O10 S3 -0.889","Ionization mode":"-","Mass":"425.8486","Retention Time":"0.889","Score":"34.37","KEGG ID":"","MS1 Composite Spectrum":"(424.8413, 15106.44)(425.8384, 873.01)(426.8297, 5810.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H Cl N O10 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H Cl3 N O10 S5","Annotations":"[ C10 H Cl3 N O10 S5, overall=23.60, db=0.00, mfg=47.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H Cl3 N O10 S5","Ionization mode":"-","Mass":"559.7264","Retention Time":"0.88","Score":"23.6","KEGG ID":"","MS1 Composite Spectrum":"(1178.4648, 612.67)(558.7192, 5056.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H Cl3 N O10 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 Cl N O4","Annotations":"[ C10 H10 Cl N O4, overall=44.16, db=0.00, mfg=88.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 Cl N O4","Ionization mode":"-","Mass":"243.0292","Retention Time":"4.483","Score":"44.16","KEGG ID":"","MS1 Composite Spectrum":"(242.0219, 4329.15)(243.0258, 740.68)(244.0191, 1649.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 Cl N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 N6 +3.692","Annotations":"[ C10 H10 N6, overall=31.74, db=0.00, mfg=63.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 N6 +3.692","Ionization mode":"+","Mass":"214.0963","Retention Time":"3.692","Score":"31.74","KEGG ID":"","MS1 Composite Spectrum":"(237.086, 2253.24)(215.1034, 5011.82)(216.1062, 1347.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H11 Cl3 N10 O2","Annotations":"[ C10 H11 Cl3 N10 O2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H11 Cl3 N10 O2","Ionization mode":"-","Mass":"408.0129","Retention Time":"5.608","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(407.0051, 1207.59)(453.0114, 1626.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 Cl3 N10 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H11 Cl3 N4 O5 S3","Annotations":"[ C10 H11 Cl3 N4 O5 S3, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H11 Cl3 N4 O5 S3","Ionization mode":"+","Mass":"467.8951","Retention Time":"0.882","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(450.8925, 8892.16)(468.8972, 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1374.83)(463.1566, 2106.81)(464.1575, 769.23)(465.1683, 625.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 N2 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H35 Cl O13","Annotations":"[ C18 H35 Cl O13, overall=46.96, db=0.00, mfg=93.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H35 Cl O13","Ionization mode":"-","Mass":"494.1749","Retention Time":"3.424","Score":"46.96","KEGG ID":"","MS1 Composite Spectrum":"(493.1676, 10708.36)(494.171, 2076.65)(495.1696, 3929.26)(496.1717, 773.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 Cl O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H35 N22 O","Annotations":"[ C18 H35 N22 O, overall=38.60, db=0.00, mfg=77.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H35 N22 O","Ionization mode":"+","Mass":"575.3349","Retention Time":"6.395","Score":"38.6","KEGG ID":"","MS1 Composite Spectrum":"(576.3422, 11100.68)(577.3445, 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1314.89)(932.328, 1980.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H62 Cl N5 O24 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 Cl2 N O S2","Annotations":"[ C3 Cl2 N O S2, overall=22.21, db=0.00, mfg=44.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 Cl2 N O S2","Ionization mode":"+","Mass":"199.879","Retention Time":"0.897","Score":"22.21","KEGG ID":"","MS1 Composite Spectrum":"(222.8682, 35665.41)(422.7471, 1685.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 Cl2 N O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 Cl2 N O3 S","Annotations":"[ C3 Cl2 N O3 S, overall=20.40, db=0.00, mfg=40.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 Cl2 N O3 S","Ionization mode":"+","Mass":"199.8988","Retention Time":"0.892","Score":"20.4","KEGG ID":"","MS1 Composite Spectrum":"(422.7868, 4536.09)(200.9061, 2635.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 Cl2 N O3 S","Frequency":"1","HMP ID":"","LMP 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30254.11)(262.0324, 18132.04)(248.0211, 44622.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 Cl2 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H2 Cl2 N O4 S4","Annotations":"[ C4 H2 Cl2 N O4 S4, overall=23.74, db=0.00, mfg=47.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H2 Cl2 N O4 S4","Ionization mode":"+","Mass":"325.8243","Retention Time":"0.89","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(348.8138, 7626.54)(652.6542, 4102.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 Cl2 N O4 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H2 Cl2 N2 S4","Annotations":"[ C4 H2 Cl2 N2 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H2 Cl2 N2 S4","Ionization mode":"-","Mass":"275.8471","Retention Time":"0.888","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(550.6883, 3814.67)(274.8385, 1291.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 Cl2 N2 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Spectrum":"(196.9607, 2422.14)(392.916, 7287.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 Cl N2 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H5 Cl O4 S3","Annotations":"[ C4 H5 Cl O4 S3, overall=43.62, db=0.00, mfg=87.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H5 Cl O4 S3","Ionization mode":"-","Mass":"247.9043","Retention Time":"0.875","Score":"43.62","KEGG ID":"","MS1 Composite Spectrum":"(246.8939, 5477.02)(306.9184, 73576.27)(307.9215, 2515.15)(308.9157, 27478.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 Cl O4 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H5 N3 O S","Annotations":"[ C4 H5 N3 O S, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H5 N3 O S","Ionization mode":"+","Mass":"143.0163","Retention Time":"0.821","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(144.0236, 26527.55)(161.0492, 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7094.62)(234.163, 1601.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H20 O6","Annotations":"[ C9 H20 O6, overall=48.74, db=0.00, mfg=97.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H20 O6","Ionization mode":"+","Mass":"224.1266","Retention Time":"3.528","Score":"48.74","KEGG ID":"","MS1 Composite Spectrum":"(247.1158, 1683.4)(225.1338, 54754.81)(226.1374, 6175.1)(227.1392, 1735.34)(242.1606, 8030.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N O4","Annotations":"[ C9 H21 N O4, overall=23.64, db=0.00, mfg=47.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N O4","Ionization mode":"+","Mass":"207.1481","Retention Time":"1.068","Score":"23.64","KEGG ID":"","MS1 Composite Spectrum":"(208.1546, 1840.18)(225.1829, 1944.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N O4","Frequency":"1","HMP 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Name":"C9 H21 N2 S","Ionization mode":"+","Mass":"189.1428","Retention Time":"5.219","Score":"23.64","KEGG ID":"","MS1 Composite Spectrum":"(212.1315, 1319.94)(190.1503, 2409.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H23 N2 O S2","Annotations":"[ C9 H23 N2 O S2, overall=23.73, db=0.00, mfg=47.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H23 N2 O S2","Ionization mode":"+","Mass":"239.1258","Retention Time":"8.314","Score":"23.73","KEGG ID":"","MS1 Composite Spectrum":"(262.1146, 2267.02)(240.1337, 1578.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H23 N2 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H24 N7 O5","Annotations":"[ C9 H24 N7 O5, overall=36.04, db=0.00, mfg=72.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H24 N7 O5","Ionization mode":"+","Mass":"310.1818","Retention Time":"5.347","Score":"36.04","KEGG ID":"","MS1 Composite Spectrum":"(311.1889, 2736.31)(328.2157, 17600.32)(329.2176, 1707.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H24 N7 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H26 N10 O","Annotations":"[ C9 H26 N10 O, overall=39.61, db=0.00, mfg=79.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H26 N10 O","Ionization mode":"+","Mass":"290.229","Retention Time":"5.547","Score":"39.61","KEGG ID":"","MS1 Composite Spectrum":"(291.2363, 21005.27)(292.2415, 2821.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H26 N10 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H26 N7 S2","Annotations":"[ C9 H26 N7 S2, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H26 N7 S2","Ionization mode":"+","Mass":"296.1699","Retention Time":"4.099","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(297.1776, 4415.98)(314.2029, 1964.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H26 N7 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ID":"","Compound Name":"C9 H3 Cl O5","Ionization mode":"+","Mass":"225.9674","Retention Time":"0.837","Score":"32.53","KEGG ID":"","MS1 Composite Spectrum":"(226.9747, 9916.25)(227.9796, 2156.54)(228.9676, 2513.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 Cl O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3 Cl2 N4 O4 S","Annotations":"[ C9 H3 Cl2 N4 O4 S, overall=37.00, db=0.00, mfg=74.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3 Cl2 N4 O4 S","Ionization mode":"-","Mass":"332.9247","Retention Time":"3.653","Score":"37","KEGG ID":"","MS1 Composite Spectrum":"(331.9174, 5300.53)(332.9244, 1193.45)(333.9143, 3590.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 Cl2 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3 Cl3 N O3 S2","Annotations":"[ C9 H3 Cl3 N O3 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3 Cl3 N O3 S2","Ionization mode":"+","Mass":"341.8623","Retention Time":"0.887","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(342.8693, 44366.76)(684.7378, 5886.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 Cl3 N O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H4 O3 S3","Annotations":"[ C9 H4 O3 S3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H4 O3 S3","Ionization mode":"-","Mass":"255.9333","Retention Time":"0.869","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(254.9261, 19928.95)(300.9305, 1952.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 O3 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H5 N4 S","Annotations":"[ C9 H5 N4 S, overall=23.57, db=0.00, mfg=47.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H5 N4 S","Ionization mode":"-","Mass":"201.0244","Retention Time":"0.963","Score":"23.57","KEGG ID":"","MS1 Composite Spectrum":"(200.0191, 1865.17)(260.037, 3893.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H5 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H5 N5 O S","Annotations":"[ C9 H5 N5 O S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H5 N5 O S","Ionization mode":"+","Mass":"231.0215","Retention Time":"3.347","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(232.0288, 5407.25)(249.0552, 1567.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H5 N5 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H6 Cl O3 S5","Annotations":"[ C9 H6 Cl O3 S5, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H6 Cl O3 S5","Ionization mode":"+","Mass":"356.8624","Retention Time":"0.891","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(736.7148, 7995.75)(374.8948, 1322.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H6 Cl O3 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H7 N O5 S","Annotations":"[ C9 H7 N O5 S, overall=49.12, db=0.00, mfg=98.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H7 N O5 S","Ionization mode":"-","Mass":"241.004","Retention Time":"4.399","Score":"49.12","KEGG ID":"","MS1 Composite Spectrum":"(239.9967, 16798.75)(240.9996, 2002.47)(241.996, 891.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H7 N2","Annotations":"[ C9 H7 N2, overall=23.78, db=0.00, mfg=47.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H7 N2","Ionization mode":"+","Mass":"143.061","Retention Time":"1.029","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(144.0683, 6184.84)(287.1287, 1304.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 Cl2 N3 O5 S","Annotations":"[ C9 H8 Cl2 N3 O5 S, overall=43.57, db=0.00, mfg=87.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 Cl2 N3 O5 S","Ionization mode":"-","Mass":"339.9559","Retention Time":"4.334","Score":"43.57","KEGG ID":"","MS1 Composite Spectrum":"(338.9486, 5057.27)(339.9507, 919.31)(340.9455, 3506.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 Cl2 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 Cl2 N3 O5 S -4.407","Annotations":"[ C9 H8 Cl2 N3 O5 S, overall=48.71, db=0.00, mfg=97.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 Cl2 N3 O5 S -4.407","Ionization mode":"-","Mass":"339.9558","Retention Time":"4.407","Score":"48.71","KEGG ID":"","MS1 Composite Spectrum":"(338.9485, 11296.42)(339.9506, 1327.93)(340.9457, 7510.45)(341.9494, 747.93)(342.9443, 1132.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 Cl2 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 O7 S","Annotations":"[ C9 H8 O7 S, overall=43.95, db=0.00, mfg=87.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 O7 S","Ionization mode":"-","Mass":"259.9985","Retention Time":"4.258","Score":"43.95","KEGG ID":"","MS1 Composite Spectrum":"(258.9913, 14154.15)(259.9946, 1785.95)(260.9976, 1285.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 O7","Annotations":"[ C9 O7, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 O7","Ionization mode":"-","Mass":"219.9646","Retention Time":"0.822","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(218.9587, 862.47)(264.9626, 3808.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cadiamine","Annotations":"Cadiamine [ C15 H26 N2 O3, overall=58.10, db=58.10, CAS ID=58071-45-7, KEGG ID=C10756, METLIN ID=68553 ]","CAS Number":"58071-45-7","ChEBI ID":"","Compound Name":"Cadiamine","Ionization mode":"+","Mass":"304.1751","Retention Time":"5.938","Score":"58.1","KEGG ID":"C10756","MS1 Composite Spectrum":"(305.1824, 3680.18)(306.19, 1096.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cadiamine +5.178","Annotations":"Cadiamine [ C15 H26 N2 O3, overall=81.97, db=81.97, CAS ID=58071-45-7, KEGG ID=C10756, METLIN ID=68553 ]","CAS Number":"58071-45-7","ChEBI ID":"","Compound Name":"Cadiamine +5.178","Ionization mode":"+","Mass":"282.1947","Retention Time":"5.178","Score":"81.97","KEGG ID":"C10756","MS1 Composite Spectrum":"(283.202, 9381.7)(284.2054, 1988.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Caffeine +1.14","Annotations":"Caffeine [ C8 H10 N4 O2, overall=47.16, db=47.16, CAS ID=58-08-2, KEGG ID=C07481, METLIN ID=1455, HMP ID=HMDB01847 ]","CAS Number":"58-08-2","ChEBI ID":"","Compound Name":"Caffeine +1.14","Ionization mode":"+","Mass":"108.0319","Retention Time":"1.14","Score":"47.16","KEGG ID":"C07481","MS1 Composite Spectrum":"(126.0666, 1547.4)(217.0699, 1783.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 O2","Frequency":"1","HMP ID":"HMDB01847","LMP ID":""},{"Metabolite":"Caffeoylputrescine","Annotations":"Caffeoylputrescine [ C13 H18 N2 O3, overall=86.06, db=86.06, CAS ID=29554-26-5, KEGG ID=C03002, METLIN ID=3380 ]","CAS Number":"29554-26-5","ChEBI ID":"","Compound Name":"Caffeoylputrescine","Ionization mode":"-","Mass":"250.1316","Retention Time":"3.878","Score":"86.06","KEGG ID":"C03002","MS1 Composite Spectrum":"(249.1243, 5086.03)(250.128, 813.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Calanolide A","Annotations":"Calanolide A [ C22 H26 O5, overall=76.51, db=76.51, CAS ID=142632-32-4, KEGG ID=C09147, METLIN ID=67465 ]","CAS Number":"142632-32-4","ChEBI ID":"","Compound Name":"Calanolide A","Ionization mode":"-","Mass":"370.1797","Retention Time":"7.969","Score":"76.51","KEGG ID":"C09147","MS1 Composite Spectrum":"(369.1724, 5743.56)(370.1757, 1271.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Calligonine","Annotations":"Calligonine [ C12 H14 N2, overall=85.95, db=85.95, CAS ID=525-40-6, KEGG ID=C09089, METLIN ID=67418 ]","CAS Number":"525-40-6","ChEBI ID":"","Compound Name":"Calligonine","Ionization mode":"+","Mass":"208.0977","Retention Time":"1.057","Score":"85.95","KEGG ID":"C09089","MS1 Composite Spectrum":"(209.1049, 33670.43)(210.1073, 4017.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Callytriol C +6.516","Annotations":"Callytriol C [ C23 H24 O3, overall=46.41, db=46.41, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ]","CAS Number":"185548-40-7","ChEBI ID":"","Compound Name":"Callytriol C +6.516","Ionization mode":"+","Mass":"348.174","Retention Time":"6.516","Score":"46.41","KEGG ID":"C17005","MS1 Composite Spectrum":"(371.1624, 2912.83)(349.1821, 2643.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Calomelanol G","Annotations":"Calomelanol G [ C25 H20 O7, overall=79.61, db=79.61, Lipid ID=LMPK12140353, METLIN ID=52837 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Calomelanol G","Ionization mode":"+","Mass":"449.1476","Retention Time":"5.557","Score":"79.61","KEGG ID":"","MS1 Composite Spectrum":"(450.1548, 14370.27)(451.1587, 4213.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H20 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140353"},{"Metabolite":"Calomelanol J","Annotations":"Calomelanol J [ C24 H18 O5, overall=47.45, db=47.45, Lipid ID=LMPK12140205, METLIN ID=52694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Calomelanol J","Ionization mode":"+","Mass":"386.1163","Retention Time":"3.728","Score":"47.45","KEGG ID":"","MS1 Composite Spectrum":"(409.1044, 3758.28)(387.1255, 1438.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H18 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140205"},{"Metabolite":"Calpeptin","Annotations":"Calpeptin [ C20 H30 N2 O4, overall=47.29, db=47.29, CAS ID=117591-20-5, KEGG ID=C11256, METLIN ID=68942 ]","CAS Number":"117591-20-5","ChEBI ID":"","Compound Name":"Calpeptin","Ionization mode":"+","Mass":"362.2217","Retention Time":"7.442","Score":"47.29","KEGG ID":"C11256","MS1 Composite Spectrum":"(385.2142, 1710.35)(363.2275, 3756.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Calystegin A3","Annotations":"Calystegin A3 [ C7 H13 N O3, overall=66.88, db=66.88, CAS ID=131580-36-4, KEGG ID=C10850, METLIN ID=64427 ]","CAS Number":"131580-36-4","ChEBI ID":"","Compound Name":"Calystegin A3","Ionization mode":"+","Mass":"176.1163","Retention Time":"1.106","Score":"66.88","KEGG ID":"C10850","MS1 Composite Spectrum":"(177.1236, 15945.27)(178.1224, 2409.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Camptothecin +13.102","Annotations":"Camptothecin [ C20 H16 N2 O4, overall=59.45, db=59.45, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ]","CAS Number":"3/4/7689","ChEBI ID":"","Compound Name":"Camptothecin +13.102","Ionization mode":"+","Mass":"370.0935","Retention Time":"13.102","Score":"59.45","KEGG ID":"C01897","MS1 Composite Spectrum":"(371.1008, 2890.74)(372.1023, 1189.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cancentrine","Annotations":"Cancentrine [ C36 H34 N2 O7, overall=65.56, db=65.56, CAS ID=29477-90-5, KEGG ID=C09370, METLIN ID=67638 ]","CAS Number":"29477-90-5","ChEBI ID":"","Compound Name":"Cancentrine","Ionization mode":"-","Mass":"666.2569","Retention Time":"3.154","Score":"65.56","KEGG ID":"C09370","MS1 Composite Spectrum":"(665.2496, 4916.6)(666.2516, 1505.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H34 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cancentrine -3.346","Annotations":"Cancentrine [ C36 H34 N2 O7, overall=70.33, db=70.33, CAS ID=29477-90-5, KEGG ID=C09370, METLIN ID=67638 ]","CAS Number":"29477-90-5","ChEBI ID":"","Compound Name":"Cancentrine -3.346","Ionization mode":"-","Mass":"666.2569","Retention Time":"3.346","Score":"70.33","KEGG ID":"C09370","MS1 Composite Spectrum":"(665.2497, 3797.16)(666.2527, 1437.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H34 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Candletoxin A +9.082","Annotations":"Candletoxin A [ C35 H44 O9, overall=65.82, db=65.82, CAS ID=64854-99-5, KEGG ID=C09068, METLIN ID=67401 ]","CAS Number":"64854-99-5","ChEBI ID":"","Compound Name":"Candletoxin A +9.082","Ionization mode":"+","Mass":"608.2969","Retention Time":"9.082","Score":"65.82","KEGG ID":"C09068","MS1 Composite Spectrum":"(631.2869, 7197.69)(632.2915, 3372.63)(1239.5786, 2890.56)(1240.5792, 1557.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Candoxatrilat","Annotations":"Candoxatrilat [ C20 H33 N O7, overall=45.41, db=45.41, CAS ID=123898-42-0, KEGG ID=C11721, METLIN ID=69177 ]","CAS Number":"123898-42-0","ChEBI ID":"","Compound Name":"Candoxatrilat","Ionization mode":"+","Mass":"399.2245","Retention Time":"5.653","Score":"45.41","KEGG ID":"C11721","MS1 Composite Spectrum":"(422.214, 1800.36)(400.2314, 1335.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Canthin-6-one","Annotations":"Canthin-6-one [ C14 H8 N2 O, overall=68.07, db=68.07, CAS ID=479-43-6, KEGG ID=C09098, METLIN ID=67426 ]","CAS Number":"479-43-6","ChEBI ID":"","Compound Name":"Canthin-6-one","Ionization mode":"+","Mass":"220.0638","Retention Time":"1.152","Score":"68.07","KEGG ID":"C09098","MS1 Composite Spectrum":"(243.0528, 2010.22)(221.0711, 25294.18)(222.0809, 2749.64)(223.0695, 1593.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Canthiumine -6.603","Annotations":"Canthiumine [ C33 H36 N4 O4, overall=62.50, db=62.50, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ]","CAS Number":"26195-90-4","ChEBI ID":"","Compound Name":"Canthiumine -6.603","Ionization mode":"-","Mass":"552.273","Retention Time":"6.603","Score":"62.5","KEGG ID":"C10000","MS1 Composite Spectrum":"(551.2657, 2036.27)(552.2697, 1093.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Capillartemisin A","Annotations":"Capillartemisin A [ C19 H24 O4, overall=51.46, db=51.46, CAS ID=85819-52-9, KEGG ID=C17789, METLIN ID=71905 ]","CAS Number":"85819-52-9","ChEBI ID":"","Compound Name":"Capillartemisin A","Ionization mode":"+","Mass":"338.152","Retention Time":"3.502","Score":"51.46","KEGG ID":"C17789","MS1 Composite Spectrum":"(339.1593, 2770.76)(340.155, 1127.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Capillartemisin B +13.442","Annotations":"Capillartemisin B [ C19 H24 O4, overall=47.57, db=47.57, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ]","CAS Number":"85819-51-8","ChEBI ID":"","Compound Name":"Capillartemisin B +13.442","Ionization mode":"+","Mass":"316.1686","Retention Time":"13.442","Score":"47.57","KEGG ID":"C17795","MS1 Composite Spectrum":"(339.1568, 3053.6)(317.1785, 1737.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Capillartemisin B +3.198","Annotations":"Capillartemisin B [ C19 H24 O4, overall=12.69, db=12.69, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ]","CAS Number":"85819-51-8","ChEBI ID":"","Compound Name":"Capillartemisin B +3.198","Ionization mode":"+","Mass":"316.1646","Retention Time":"3.198","Score":"12.69","KEGG ID":"C17795","MS1 Composite Spectrum":"(339.1562, 2552.1)(317.1704, 3088.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Capryloylglycine","Annotations":"Capryloylglycine [ C10 H19 N O3, overall=42.72, db=42.72, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ]","CAS Number":"14246-53-8","ChEBI ID":"","Compound Name":"Capryloylglycine","Ionization mode":"+","Mass":"201.1384","Retention Time":"5.065","Score":"42.72","KEGG ID":"","MS1 Composite Spectrum":"(224.1289, 3266.93)(202.1448, 3719.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O3","Frequency":"1","HMP ID":"HMDB00832","LMP ID":""},{"Metabolite":"Capryloylglycine +5.723","Annotations":"Capryloylglycine [ C10 H19 N O3, overall=84.41, db=84.41, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ]","CAS Number":"14246-53-8","ChEBI ID":"","Compound Name":"Capryloylglycine +5.723","Ionization mode":"+","Mass":"201.1372","Retention Time":"5.723","Score":"84.41","KEGG ID":"","MS1 Composite Spectrum":"(202.1445, 32457.14)(203.1478, 4097.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O3","Frequency":"1","HMP ID":"HMDB00832","LMP ID":""},{"Metabolite":"Capsaicin +3.607","Annotations":"Capsaicin [ C18 H27 N O3, overall=76.82, db=76.82, CAS ID=404-86-4, KEGG ID=C06866, METLIN ID=43476 ]","CAS Number":"404-86-4","ChEBI ID":"","Compound Name":"Capsaicin +3.607","Ionization mode":"+","Mass":"327.1797","Retention Time":"3.607","Score":"76.82","KEGG ID":"C06866","MS1 Composite Spectrum":"(328.187, 9767.36)(329.1909, 2362.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Capsaicin +5.874","Annotations":"Capsaicin [ C18 H29 N O3, overall=41.43, db=41.43, Lipid ID=LMFA08020085, METLIN ID=75467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Capsaicin +5.874","Ionization mode":"+","Mass":"307.2148","Retention Time":"5.874","Score":"41.43","KEGG ID":"","MS1 Composite Spectrum":"(308.2221, 4849.92)(309.2189, 1998.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H29 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020085"},{"Metabolite":"Capsianoside I","Annotations":"Capsianoside I [ C32 H52 O14, overall=56.44, db=56.44, CAS ID=121924-04-7, METLIN ID=58117, HMP ID=HMDB02318 ]","CAS Number":"121924-04-7","ChEBI ID":"","Compound Name":"Capsianoside I","Ionization mode":"-","Mass":"660.3361","Retention Time":"6.764","Score":"56.44","KEGG ID":"","MS1 Composite Spectrum":"(659.3288, 1848.88)(660.3299, 1265.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H52 O14","Frequency":"1","HMP ID":"HMDB02318","LMP ID":""},{"Metabolite":"Capsianoside I -6.932","Annotations":"Capsianoside I [ C32 H52 O14, overall=30.87, db=30.87, CAS ID=121924-04-7, METLIN ID=58117, HMP ID=HMDB02318 ]","CAS Number":"121924-04-7","ChEBI ID":"","Compound Name":"Capsianoside I -6.932","Ionization mode":"-","Mass":"660.3364","Retention Time":"6.932","Score":"30.87","KEGG ID":"","MS1 Composite Spectrum":"(659.3291, 5182.5)(660.321, 3659.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H52 O14","Frequency":"1","HMP ID":"HMDB02318","LMP ID":""},{"Metabolite":"Carbadox","Annotations":"Carbadox [ C11 H10 N4 O4, overall=45.56, db=45.56, CAS ID=6804-07-5, METLIN ID=44098 ]","CAS Number":"7/5/6804","ChEBI ID":"","Compound Name":"Carbadox","Ionization mode":"-","Mass":"262.0705","Retention Time":"1.042","Score":"45.56","KEGG ID":"","MS1 Composite Spectrum":"(261.0622, 1586.46)(307.0716, 1345.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carbanolate","Annotations":"Carbanolate [ C10 H12 Cl N O2, overall=46.38, db=46.38, CAS ID=671-04-5, KEGG ID=C18950, METLIN ID=72710 ]","CAS Number":"671-04-5","ChEBI ID":"","Compound Name":"Carbanolate","Ionization mode":"+","Mass":"230.0809","Retention Time":"3.72","Score":"46.38","KEGG ID":"C18950","MS1 Composite Spectrum":"(213.0761, 3381.51)(253.069, 2178.31)(231.09, 3673.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 Cl N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carbendazim","Annotations":"Carbendazim [ C9 H9 N3 O2, overall=50.01, db=50.01, CAS ID=10605-21-7, KEGG ID=C10897, METLIN ID=68667 ]","CAS Number":"10605-21-7","ChEBI ID":"","Compound Name":"Carbendazim","Ionization mode":"+","Mass":"213.0524","Retention Time":"0.949","Score":"50.01","KEGG ID":"C10897","MS1 Composite Spectrum":"(214.0597, 6020.7)(215.0582, 2469.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carbestrol","Annotations":"Carbestrol [ C17 H22 O3, overall=68.00, db=68.00, CAS ID=1755-52-8, KEGG ID=C14660, METLIN ID=70241 ]","CAS Number":"1755-52-8","ChEBI ID":"","Compound Name":"Carbestrol","Ionization mode":"+","Mass":"296.1387","Retention Time":"3.544","Score":"68","KEGG ID":"C14660","MS1 Composite Spectrum":"(297.146, 5372.59)(298.1606, 823.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa +3.325","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=47.30, db=47.30, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa +3.325","Ionization mode":"+","Mass":"226.0958","Retention Time":"3.325","Score":"47.3","KEGG ID":"C07562","MS1 Composite Spectrum":"(249.0867, 2164.12)(227.1029, 11564.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carbocyclic Thromboxane A2","Annotations":"Carbocyclic Thromboxane A2 [ C22 H36 O3, overall=58.21, db=58.21, CAS ID=74034-56-3, METLIN ID=45632 ]","CAS Number":"74034-56-3","ChEBI ID":"","Compound Name":"Carbocyclic Thromboxane A2","Ionization mode":"+","Mass":"370.2496","Retention Time":"7.795","Score":"58.21","KEGG ID":"","MS1 Composite Spectrum":"(371.2568, 3769.82)(372.2585, 1628.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxynorspermidine","Annotations":"Carboxynorspermidine [ C7 H17 N3 O2, overall=44.67, db=44.67, CAS ID=, KEGG ID=C18174, METLIN ID=63486 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Carboxynorspermidine","Ionization mode":"+","Mass":"175.1311","Retention Time":"1.638","Score":"44.67","KEGG ID":"C18174","MS1 Composite Spectrum":"(198.1178, 1206.03)(176.1386, 8026.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxytolbutamide","Annotations":"Carboxytolbutamide [ C12 H16 N2 O5 S, overall=39.83, db=39.83, CAS ID=2224-10-4, METLIN ID=2870 ]","CAS Number":"10/4/2224","ChEBI ID":"","Compound Name":"Carboxytolbutamide","Ionization mode":"-","Mass":"300.0805","Retention Time":"1.614","Score":"39.83","KEGG ID":"","MS1 Composite Spectrum":"(299.0766, 1256.37)(359.0934, 3085.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cardiogenol C +5.057","Annotations":"Cardiogenol C [ C13 H16 N4 O2, overall=46.44, db=46.44, CAS ID=671225-39-1, METLIN ID=64802 ]","CAS Number":"671225-39-1","ChEBI ID":"","Compound Name":"Cardiogenol C +5.057","Ionization mode":"+","Mass":"260.1269","Retention Time":"5.057","Score":"46.44","KEGG ID":"","MS1 Composite Spectrum":"(283.116, 1849.65)(278.1607, 1436.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"carisoprodol","Annotations":"carisoprodol [ C12 H24 N2 O4, overall=47.22, db=47.22, CAS ID=78-44-4, KEGG ID=C07927, METLIN ID=3947 ]","CAS Number":"78-44-4","ChEBI ID":"","Compound Name":"carisoprodol","Ionization mode":"+","Mass":"119.0959","Retention Time":"1.163","Score":"47.22","KEGG ID":"C07927","MS1 Composite Spectrum":"(142.0851, 1758.86)(261.1812, 2288.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"carisoprodol +3.041","Annotations":"carisoprodol [ C12 H24 N2 O4, overall=47.44, db=47.44, CAS ID=78-44-4, KEGG ID=C07927, METLIN ID=3947 ]","CAS Number":"78-44-4","ChEBI ID":"","Compound Name":"carisoprodol +3.041","Ionization mode":"+","Mass":"282.1573","Retention Time":"3.041","Score":"47.44","KEGG ID":"C07927","MS1 Composite Spectrum":"(283.1646, 3248.05)(284.1587, 1329.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carminomycin","Annotations":"Carminomycin [ C26 H27 N O10, overall=39.78, db=39.78, CAS ID=39472-31-6, KEGG ID=C12432, METLIN ID=63809 ]","CAS Number":"39472-31-6","ChEBI ID":"","Compound Name":"Carminomycin","Ionization mode":"-","Mass":"513.1681","Retention Time":"1.619","Score":"39.78","KEGG ID":"C12432","MS1 Composite Spectrum":"(512.16, 1661.91)(513.1632, 835.47)(494.1518, 1095.35)(495.1419, 685.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H27 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carminomycin +4.407","Annotations":"Carminomycin [ C26 H27 N O10, overall=61.45, db=61.45, CAS ID=39472-31-6, KEGG ID=C12432, METLIN ID=63809 ]","CAS Number":"39472-31-6","ChEBI ID":"","Compound Name":"Carminomycin +4.407","Ionization mode":"+","Mass":"513.1668","Retention Time":"4.407","Score":"61.45","KEGG ID":"C12432","MS1 Composite Spectrum":"(514.174, 6076.78)(515.1773, 1816.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H27 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carnosic acid","Annotations":"Carnosic acid [ C20 H28 O4, overall=56.36, db=56.36, CAS ID=3650-09-7, METLIN ID=58123, HMP ID=HMDB02358 ]","CAS Number":"9/7/3650","ChEBI ID":"","Compound Name":"Carnosic acid","Ionization mode":"+","Mass":"332.1997","Retention Time":"6.306","Score":"56.36","KEGG ID":"","MS1 Composite Spectrum":"(333.2069, 3904.61)(334.2076, 1570.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O4","Frequency":"1","HMP ID":"HMDB02358","LMP ID":""},{"Metabolite":"Carolinianine","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=70.62, db=70.62, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine","Ionization mode":"+","Mass":"276.1832","Retention Time":"3.861","Score":"70.62","KEGG ID":"C09856","MS1 Composite Spectrum":"(277.1905, 7074.85)(278.1934, 1977.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carolinianine +6.151","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=98.92, db=98.92, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine +6.151","Ionization mode":"+","Mass":"276.1843","Retention Time":"6.151","Score":"98.92","KEGG ID":"C09856","MS1 Composite Spectrum":"(277.1915, 58944.5)(278.1944, 10905.2)(279.1975, 1782.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carolinianine +6.247","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=82.49, db=82.49, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine +6.247","Ionization mode":"+","Mass":"276.1843","Retention Time":"6.247","Score":"82.49","KEGG ID":"C09856","MS1 Composite Spectrum":"(277.1915, 24904.54)(278.1939, 5405.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carolinianine +6.301","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=57.33, db=57.33, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine +6.301","Ionization mode":"+","Mass":"276.1845","Retention Time":"6.301","Score":"57.33","KEGG ID":"C09856","MS1 Composite Spectrum":"(277.1918, 10775.4)(278.2011, 2613.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carolinianine +6.665","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=85.99, db=85.99, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine +6.665","Ionization mode":"+","Mass":"276.1843","Retention Time":"6.665","Score":"85.99","KEGG ID":"C09856","MS1 Composite Spectrum":"(277.1915, 46957.34)(278.1946, 8424.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carolinianine +9.397","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=54.68, db=54.68, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine +9.397","Ionization mode":"+","Mass":"293.2084","Retention Time":"9.397","Score":"54.68","KEGG ID":"C09856","MS1 Composite Spectrum":"(294.2157, 5485.46)(295.2236, 1788.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carpelastofuran","Annotations":"Carpelastofuran [ C30 H34 O8, overall=67.88, db=67.88, Lipid ID=LMPK12111524, METLIN ID=49946 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Carpelastofuran","Ionization mode":"+","Mass":"539.2519","Retention Time":"6.02","Score":"67.88","KEGG ID":"","MS1 Composite Spectrum":"(540.2592, 4848.65)(541.2612, 2024.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H34 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111524"},{"Metabolite":"Carteolol +4.652","Annotations":"Carteolol [ C16 H24 N2 O3, overall=93.46, db=93.46, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +4.652","Ionization mode":"+","Mass":"292.1792","Retention Time":"4.652","Score":"93.46","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1865, 44985.43)(294.1897, 7980.9)(295.1973, 2005.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol +4.893","Annotations":"Carteolol [ C16 H24 N2 O3, overall=81.90, db=81.90, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +4.893","Ionization mode":"+","Mass":"292.1791","Retention Time":"4.893","Score":"81.9","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1864, 11511.06)(294.19, 2521.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol +5.291","Annotations":"Carteolol [ C16 H24 N2 O3, overall=79.90, db=79.90, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +5.291","Ionization mode":"+","Mass":"292.1793","Retention Time":"5.291","Score":"79.9","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1865, 12324.47)(294.1879, 2653.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol -7.542","Annotations":"Carteolol [ C16 H24 N2 O3, overall=62.20, db=62.20, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol -7.542","Ionization mode":"-","Mass":"292.1784","Retention Time":"7.542","Score":"62.2","KEGG ID":"C06874","MS1 Composite Spectrum":"(291.1711, 2908.39)(292.1743, 1039.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cartilagineal -3.944","Annotations":"Cartilagineal [ C10 H11 Cl3 O, overall=65.85, db=65.85, CAS ID=53915-35-8, KEGG ID=C17102, METLIN ID=71561 ]","CAS Number":"53915-35-8","ChEBI ID":"","Compound Name":"Cartilagineal -3.944","Ionization mode":"-","Mass":"312.0087","Retention Time":"3.944","Score":"65.85","KEGG ID":"C17102","MS1 Composite Spectrum":"(311.0014, 8239.51)(312.0035, 1253.45)(313.0025, 557.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 Cl3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Caryoptin -7.185","Annotations":"Caryoptin [ C26 H36 O9, overall=33.97, db=33.97, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ]","CAS Number":"50645-63-1","ChEBI ID":"","Compound Name":"Caryoptin -7.185","Ionization mode":"-","Mass":"492.2413","Retention Time":"7.185","Score":"33.97","KEGG ID":"C09070","MS1 Composite Spectrum":"(491.237, 1107.14)(537.2369, 1312.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Caryoptin -9.055","Annotations":"Caryoptin [ C26 H36 O9, overall=55.50, db=55.50, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ]","CAS Number":"50645-63-1","ChEBI ID":"","Compound Name":"Caryoptin -9.055","Ionization mode":"-","Mass":"538.2447","Retention Time":"9.055","Score":"55.5","KEGG ID":"C09070","MS1 Composite Spectrum":"(537.2374, 1915.57)(538.2391, 701.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Castanospermine +1.393","Annotations":"Castanospermine [ C8 H15 N O4, overall=72.41, db=72.41, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ]","CAS Number":"79831-76-8","ChEBI ID":"","Compound Name":"Castanospermine +1.393","Ionization mode":"+","Mass":"207.1118","Retention Time":"1.393","Score":"72.41","KEGG ID":"C02256","MS1 Composite Spectrum":"(190.1087, 24692.31)(191.1109, 3471.61)(208.1181, 5392.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Castanospermine +3.516","Annotations":"Castanospermine [ C8 H15 N O4, overall=46.75, db=46.75, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ]","CAS Number":"79831-76-8","ChEBI ID":"","Compound Name":"Castanospermine +3.516","Ionization mode":"+","Mass":"172.0741","Retention Time":"3.516","Score":"46.75","KEGG ID":"C02256","MS1 Composite Spectrum":"(190.1078, 2891.8)(362.1827, 1321.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cauloside C","Annotations":"Cauloside C [ C41 H66 O13, overall=44.09, db=44.09, CAS ID=20853-58-1, METLIN ID=73571 ]","CAS Number":"20853-58-1","ChEBI ID":"","Compound Name":"Cauloside C","Ionization mode":"-","Mass":"766.4509","Retention Time":"0.888","Score":"44.09","KEGG ID":"","MS1 Composite Spectrum":"(765.4436, 5378.33)(766.4428, 5342.66)(767.4409, 4648.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H66 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cavinine +3.535","Annotations":"Cavinine [ C18 H21 N O6, overall=67.23, db=67.23, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ]","CAS Number":"58189-38-1","ChEBI ID":"","Compound Name":"Cavinine +3.535","Ionization mode":"+","Mass":"347.1374","Retention Time":"3.535","Score":"67.23","KEGG ID":"C08524","MS1 Composite Spectrum":"(348.1446, 17322.97)(349.1492, 6098.96)(350.1547, 1636.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cavinine +6.967","Annotations":"Cavinine [ C18 H21 N O6, overall=80.19, db=80.19, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ]","CAS Number":"58189-38-1","ChEBI ID":"","Compound Name":"Cavinine +6.967","Ionization mode":"+","Mass":"347.1367","Retention Time":"6.967","Score":"80.19","KEGG ID":"C08524","MS1 Composite Spectrum":"(717.2568, 1792.71)(348.1446, 6880.61)(349.1474, 1669.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10401 -9.663","Annotations":"CAY10401 [ C24 H34 N2 O2, overall=78.59, db=78.59, CAS ID=288862-89-5, METLIN ID=63081 ]","CAS Number":"288862-89-5","ChEBI ID":"","Compound Name":"CAY10401 -9.663","Ionization mode":"-","Mass":"428.2669","Retention Time":"9.663","Score":"78.59","KEGG ID":"","MS1 Composite Spectrum":"(427.2596, 4003.42)(428.2625, 1240.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10444","Annotations":"CAY10444 [ C15 H29 N O2 S, overall=64.66, db=64.66, CAS ID=298186-80-8, METLIN ID=44894 ]","CAS Number":"298186-80-8","ChEBI ID":"","Compound Name":"CAY10444","Ionization mode":"+","Mass":"287.1937","Retention Time":"3.055","Score":"64.66","KEGG ID":"","MS1 Composite Spectrum":"(288.201, 15185.12)(289.1981, 2696.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10449","Annotations":"CAY10449 [ C19 H21 N3 O2, overall=98.33, db=98.33, METLIN ID=44915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CAY10449","Ionization mode":"+","Mass":"323.1639","Retention Time":"6.59","Score":"98.33","KEGG ID":"","MS1 Composite Spectrum":"(324.1712, 61870.46)(325.1746, 13077.79)(326.1782, 1802.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10485 -1.586","Annotations":"CAY10485 [ C27 H27 N O7, overall=55.35, db=55.35, CAS ID=615264-62-5, METLIN ID=44934 ]","CAS Number":"615264-62-5","ChEBI ID":"","Compound Name":"CAY10485 -1.586","Ionization mode":"-","Mass":"523.1881","Retention Time":"1.586","Score":"55.35","KEGG ID":"","MS1 Composite Spectrum":"(522.1808, 2276.16)(523.1829, 735.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H27 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10492","Annotations":"CAY10492 [ C17 H22 N3 O2, overall=42.98, db=42.98, CAS ID=252978-89-5, METLIN ID=44967 ]","CAS Number":"252978-89-5","ChEBI ID":"","Compound Name":"CAY10492","Ionization mode":"+","Mass":"300.1702","Retention Time":"10.74","Score":"42.98","KEGG ID":"","MS1 Composite Spectrum":"(323.1602, 1864.93)(301.1773, 2912.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10492 +3.984","Annotations":"CAY10492 [ C17 H22 N3 O2, overall=26.94, db=26.94, CAS ID=252978-89-5, METLIN ID=44967 ]","CAS Number":"252978-89-5","ChEBI ID":"","Compound Name":"CAY10492 +3.984","Ionization mode":"+","Mass":"300.1693","Retention Time":"3.984","Score":"26.94","KEGG ID":"","MS1 Composite Spectrum":"(323.1596, 1831.08)(301.1757, 2346.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10514","Annotations":"CAY10514 [ C20 H28 O4, overall=73.44, db=73.44, CAS ID=868526-38-9, METLIN ID=45155 ]","CAS Number":"868526-38-9","ChEBI ID":"","Compound Name":"CAY10514","Ionization mode":"+","Mass":"332.2006","Retention Time":"5.665","Score":"73.44","KEGG ID":"","MS1 Composite Spectrum":"(333.2078, 6356.64)(334.2059, 1442.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10572","Annotations":"CAY10572 [ C12 H11 N3 O, overall=47.50, db=47.50, CAS ID=845714-00-3, METLIN ID=45627 ]","CAS Number":"845714-00-3","ChEBI ID":"","Compound Name":"CAY10572","Ionization mode":"+","Mass":"208.1346","Retention Time":"5.266","Score":"47.5","KEGG ID":"","MS1 Composite Spectrum":"(231.1242, 2227.44)(439.2573, 1599.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10572 +5.284","Annotations":"CAY10572 [ C12 H11 N3 O, overall=36.61, db=36.61, CAS ID=845714-00-3, METLIN ID=45627 ]","CAS Number":"845714-00-3","ChEBI ID":"","Compound Name":"CAY10572 +5.284","Ionization mode":"+","Mass":"230.1164","Retention Time":"5.284","Score":"36.61","KEGG ID":"","MS1 Composite Spectrum":"(231.1224, 2192.34)(248.1514, 1610.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10581","Annotations":"CAY10581 [ C22 H21 N O4, overall=68.60, db=68.60, CAS ID=1018340-07-2, METLIN ID=45721 ]","CAS Number":"1018340-07-2","ChEBI ID":"","Compound Name":"CAY10581","Ionization mode":"+","Mass":"385.1315","Retention Time":"4.081","Score":"68.6","KEGG ID":"","MS1 Composite Spectrum":"(386.1388, 7861.64)(387.142, 1956.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10587","Annotations":"CAY10587 [ C18 H16 O2, overall=28.37, db=28.37, CAS ID=1082058-99-8, METLIN ID=45468 ]","CAS Number":"1082058-99-8","ChEBI ID":"","Compound Name":"CAY10587","Ionization mode":"+","Mass":"281.1429","Retention Time":"3.619","Score":"28.37","KEGG ID":"","MS1 Composite Spectrum":"(282.1502, 3022.08)(283.161, 1033.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10587 +3.18","Annotations":"CAY10587 [ C18 H16 O2, overall=50.93, db=50.93, CAS ID=1082058-99-8, METLIN ID=45468 ]","CAS Number":"1082058-99-8","ChEBI ID":"","Compound Name":"CAY10587 +3.18","Ionization mode":"+","Mass":"264.1126","Retention Time":"3.18","Score":"50.93","KEGG ID":"","MS1 Composite Spectrum":"(265.1199, 5779.03)(266.1325, 2391.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10591","Annotations":"CAY10591 [ C20 H25 N5 O2, overall=47.44, db=47.44, CAS ID=839699-72-8, METLIN ID=45193 ]","CAS Number":"839699-72-8","ChEBI ID":"","Compound Name":"CAY10591","Ionization mode":"+","Mass":"402.2404","Retention Time":"6.887","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(385.2344, 2219.7)(403.25, 1760.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594 -6.649","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=77.69, db=77.69, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594 -6.649","Ionization mode":"-","Mass":"488.2417","Retention Time":"6.649","Score":"77.69","KEGG ID":"","MS1 Composite Spectrum":"(487.2344, 3029.26)(488.2391, 967.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594 -7.168","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=79.07, db=79.07, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594 -7.168","Ionization mode":"-","Mass":"488.2421","Retention Time":"7.168","Score":"79.07","KEGG ID":"","MS1 Composite Spectrum":"(487.2348, 9814.83)(488.2391, 2996.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10599","Annotations":"CAY10599 [ C38 H41 N O5, overall=62.18, db=62.18, CAS ID=1143573-33-4, METLIN ID=45516 ]","CAS Number":"1143573-33-4","ChEBI ID":"","Compound Name":"CAY10599","Ionization mode":"+","Mass":"608.3207","Retention Time":"7.511","Score":"62.18","KEGG ID":"","MS1 Composite Spectrum":"(609.3279, 4079.88)(610.3311, 2067.53)(611.3433, 4711.27)(612.347, 2201.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H41 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10622 +4.118","Annotations":"CAY10622 [ C25 H25 N5 O3, overall=92.46, db=92.46, CAS ID=1038549-25-5, METLIN ID=64836 ]","CAS Number":"1038549-25-5","ChEBI ID":"","Compound Name":"CAY10622 +4.118","Ionization mode":"+","Mass":"460.2206","Retention Time":"4.118","Score":"92.46","KEGG ID":"","MS1 Composite Spectrum":"(461.2279, 41372.34)(462.2308, 11854.5)(463.2325, 2579.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10622 +4.528","Annotations":"CAY10622 [ C25 H25 N5 O3, overall=66.70, db=66.70, CAS ID=1038549-25-5, METLIN ID=64836 ]","CAS Number":"1038549-25-5","ChEBI ID":"","Compound Name":"CAY10622 +4.528","Ionization mode":"+","Mass":"460.2205","Retention Time":"4.528","Score":"66.7","KEGG ID":"","MS1 Composite Spectrum":"(461.2277, 8275.15)(462.2301, 2959.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10622 +5.533","Annotations":"CAY10622 [ C25 H25 N5 O3, overall=76.55, db=76.55, CAS ID=1038549-25-5, METLIN ID=64836 ]","CAS Number":"1038549-25-5","ChEBI ID":"","Compound Name":"CAY10622 +5.533","Ionization mode":"+","Mass":"460.2211","Retention Time":"5.533","Score":"76.55","KEGG ID":"","MS1 Composite Spectrum":"(461.2284, 5353.8)(462.2306, 1653.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10625 -4.854","Annotations":"CAY10625 [ C25 H26 N4 O4, overall=76.94, db=76.94, CAS ID=137346-42-0, METLIN ID=45600 ]","CAS Number":"137346-42-0","ChEBI ID":"","Compound Name":"CAY10625 -4.854","Ionization mode":"-","Mass":"446.1961","Retention Time":"4.854","Score":"76.94","KEGG ID":"","MS1 Composite Spectrum":"(445.1888, 2578.14)(446.1915, 856.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H26 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10625 -5.152","Annotations":"CAY10625 [ C25 H26 N4 O4, overall=74.06, db=74.06, CAS ID=137346-42-0, METLIN ID=45600 ]","CAS Number":"137346-42-0","ChEBI ID":"","Compound Name":"CAY10625 -5.152","Ionization mode":"-","Mass":"506.2175","Retention Time":"5.152","Score":"74.06","KEGG ID":"","MS1 Composite Spectrum":"(505.2103, 3514.5)(506.2132, 842.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H26 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CB3717","Annotations":"CB3717 [ C24 H23 N5 O6, overall=66.94, db=66.94, KEGG ID=C11737, METLIN ID=69187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CB3717","Ionization mode":"-","Mass":"537.1885","Retention Time":"1.613","Score":"66.94","KEGG ID":"C11737","MS1 Composite Spectrum":"(536.1812, 3252.98)(537.1843, 874.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H23 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CCT018159","Annotations":"CCT018159 [ C20 H20 N2 O4, overall=83.10, db=83.10, CAS ID=171009-07-7, METLIN ID=45356 ]","CAS Number":"171009-07-7","ChEBI ID":"","Compound Name":"CCT018159","Ionization mode":"+","Mass":"352.1429","Retention Time":"7.087","Score":"83.1","KEGG ID":"","MS1 Composite Spectrum":"(375.1313, 3214.97)(353.1503, 10888.68)(354.1535, 2492.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CCT018159 -7.062","Annotations":"CCT018159 [ C20 H20 N2 O4, overall=81.20, db=81.20, CAS ID=171009-07-7, METLIN ID=45356 ]","CAS Number":"171009-07-7","ChEBI ID":"","Compound Name":"CCT018159 -7.062","Ionization mode":"-","Mass":"352.1414","Retention Time":"7.062","Score":"81.2","KEGG ID":"","MS1 Composite Spectrum":"(351.1342, 6065.2)(352.1375, 1158.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ceanothine B -9.06","Annotations":"Ceanothine B [ C29 H36 N4 O4, overall=72.78, db=72.78, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ]","CAS Number":"19471-43-3","ChEBI ID":"","Compound Name":"Ceanothine B -9.06","Ionization mode":"-","Mass":"504.2741","Retention Time":"9.06","Score":"72.78","KEGG ID":"C10001","MS1 Composite Spectrum":"(503.2669, 2875.77)(504.2696, 972.72)(505.2716, 742.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cefazolin","Annotations":"Cefazolin [ C14 H14 N8 O4 S3, overall=64.64, db=64.64, CAS ID=25953-19-9, KEGG ID=C06880, METLIN ID=535 ]","CAS Number":"25953-19-9","ChEBI ID":"","Compound Name":"Cefazolin","Ionization mode":"-","Mass":"500.0332","Retention Time":"5.034","Score":"64.64","KEGG ID":"C06880","MS1 Composite Spectrum":"(499.0259, 740.92)(500.0272, 618.79)(501.0279, 963.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 N8 O4 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cefepime","Annotations":"Cefepime [ C19 H25 N6 O5 S2, overall=93.15, db=93.15, CAS ID=88040-23-7, KEGG ID=C08111, METLIN ID=4036 ]","CAS Number":"88040-23-7","ChEBI ID":"","Compound Name":"Cefepime","Ionization mode":"+","Mass":"458.1422","Retention Time":"1.622","Score":"93.15","KEGG ID":"C08111","MS1 Composite Spectrum":"(481.1313, 8683.01)(482.1362, 2099.26)(483.1315, 1137.19)(476.177, 1367.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N6 O5 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ceftibuten","Annotations":"Ceftibuten [ C15 H14 N4 O6 S2, overall=65.05, db=65.05, CAS ID=97519-39-6, KEGG ID=C08117, METLIN ID=66827 ]","CAS Number":"97519-39-6","ChEBI ID":"","Compound Name":"Ceftibuten","Ionization mode":"-","Mass":"410.0335","Retention Time":"5.467","Score":"65.05","KEGG ID":"C08117","MS1 Composite Spectrum":"(409.0262, 2471.83)(410.0292, 717.41)(411.0256, 1639.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N4 O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cellobiono-1,5-lactone","Annotations":"Cellobiono-1,5-lactone [ C12 H20 O11, overall=60.84, db=60.84, CAS ID=52762-22-8, KEGG ID=C01093, METLIN ID=65559 ]","CAS Number":"52762-22-8","ChEBI ID":"","Compound Name":"Cellobiono-1,5-lactone","Ionization mode":"-","Mass":"340.0994","Retention Time":"1.609","Score":"60.84","KEGG ID":"C01093","MS1 Composite Spectrum":"(339.0921, 3198.73)(340.1003, 690.89)(341.0943, 555.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=54.74, db=54.74, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3","Ionization mode":"+","Mass":"829.3379","Retention Time":"6.432","Score":"54.74","KEGG ID":"C15824","MS1 Composite Spectrum":"(830.3451, 3540.3)(831.345, 1710.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 +6.485","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=78.46, db=78.46, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 +6.485","Ionization mode":"+","Mass":"829.3358","Retention Time":"6.485","Score":"78.46","KEGG ID":"C15824","MS1 Composite Spectrum":"(830.3431, 5277.99)(831.3447, 2117.04)(832.3494, 1201.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 -6.422","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=43.06, db=43.06, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 -6.422","Ionization mode":"-","Mass":"829.3338","Retention Time":"6.422","Score":"43.06","KEGG ID":"C15824","MS1 Composite Spectrum":"(828.3266, 2143.61)(829.331, 1064.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cephabacin F3 -6.475","Annotations":"Cephabacin F3 [ C32 H51 N11 O13 S, overall=46.32, db=46.32, KEGG ID=C15824, METLIN ID=71106 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cephabacin F3 -6.475","Ionization mode":"-","Mass":"829.3347","Retention Time":"6.475","Score":"46.32","KEGG ID":"C15824","MS1 Composite Spectrum":"(828.3274, 2592.96)(829.3306, 1323.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N11 O13 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cephalosporin C","Annotations":"Cephalosporin C [ C16 H21 N3 O8 S, overall=94.02, db=94.02, CAS ID=61-24-5, KEGG ID=C00916, METLIN ID=64539 ]","CAS Number":"61-24-5","ChEBI ID":"","Compound Name":"Cephalosporin C","Ionization mode":"-","Mass":"461.1091","Retention Time":"1.717","Score":"94.02","KEGG ID":"C00916","MS1 Composite Spectrum":"(460.1019, 6925.93)(461.1044, 1573.05)(462.1033, 665.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O8 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cer(d18:1/18:1(11Z))","Annotations":"Cer(d18:1/18:1(11Z)) [ C36 H69 N O3, overall=47.62, db=47.62, METLIN ID=62477, HMP ID=HMDB11774 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(d18:1/18:1(11Z))","Ionization mode":"-","Mass":"623.5484","Retention Time":"0.89","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(1246.0803, 1300.75)(622.5416, 10477.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H69 N O3","Frequency":"1","HMP ID":"HMDB11774","LMP ID":""},{"Metabolite":"Cer(d18:1/22:0)","Annotations":"Cer(d18:1/22:0) [ C40 H79 N O3, overall=47.60, db=47.60, Lipid ID=LMSP02010008, METLIN ID=83708, HMP ID=HMDB04952 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(d18:1/22:0)","Ionization mode":"-","Mass":"333.8046","Retention Time":"0.893","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(666.6043, 3830.9)(332.7964, 2782.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H79 N O3","Frequency":"1","HMP ID":"HMDB04952","LMP ID":"LMSP02010008"},{"Metabolite":"Cer(d18:1/25:0)","Annotations":"Cer(d18:1/25:0) [ C43 H85 N O3, overall=46.53, db=46.53, Lipid ID=LMSP02010013, METLIN ID=83713, HMP ID=HMDB04957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(d18:1/25:0)","Ionization mode":"-","Mass":"663.6528","Retention Time":"0.881","Score":"46.53","KEGG ID":"","MS1 Composite Spectrum":"(662.6448, 4271.71)(644.6358, 3465.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H85 N O3","Frequency":"1","HMP ID":"HMDB04957","LMP ID":"LMSP02010013"},{"Metabolite":"Cerrosillin","Annotations":"Cerrosillin [ C19 H18 O6, overall=57.79, db=57.79, Lipid ID=LMPK12110105, METLIN ID=48538 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cerrosillin","Ionization mode":"-","Mass":"342.1129","Retention Time":"5.29","Score":"57.79","KEGG ID":"","MS1 Composite Spectrum":"(341.1056, 4503.24)(342.111, 722.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110105"},{"Metabolite":"Chaksine","Annotations":"Chaksine [ C22 H38 N6 O4, overall=39.73, db=39.73, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ]","CAS Number":"486-53-3","ChEBI ID":"","Compound Name":"Chaksine","Ionization mode":"+","Mass":"450.2968","Retention Time":"9.913","Score":"39.73","KEGG ID":"C09940","MS1 Composite Spectrum":"(473.2866, 1908.69)(451.3029, 1392.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chaksine -6.809","Annotations":"Chaksine [ C22 H38 N6 O4, overall=78.76, db=78.76, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ]","CAS Number":"486-53-3","ChEBI ID":"","Compound Name":"Chaksine -6.809","Ionization mode":"-","Mass":"510.3172","Retention Time":"6.809","Score":"78.76","KEGG ID":"C09940","MS1 Composite Spectrum":"(509.3099, 3153.27)(510.3135, 935.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chalcolactone","Annotations":"Chalcolactone [ C20 H30 O5, overall=66.57, db=66.57, KEGG ID=C18848, METLIN ID=72610 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chalcolactone","Ionization mode":"-","Mass":"350.2084","Retention Time":"6.312","Score":"66.57","KEGG ID":"C18848","MS1 Composite Spectrum":"(349.2011, 3157.06)(350.2041, 1030.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chamanetin","Annotations":"Chamanetin [ C22 H18 O5, overall=57.52, db=57.52, Lipid ID=LMPK12140147, METLIN ID=52636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chamanetin","Ionization mode":"-","Mass":"362.113","Retention Time":"2.261","Score":"57.52","KEGG ID":"","MS1 Composite Spectrum":"(361.1057, 2641.65)(362.1073, 754.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H18 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140147"},{"Metabolite":"Chamissonolide","Annotations":"Chamissonolide [ C17 H24 O6, overall=62.21, db=62.21, CAS ID=78853-98-2, METLIN ID=73573 ]","CAS Number":"78853-98-2","ChEBI ID":"","Compound Name":"Chamissonolide","Ionization mode":"+","Mass":"346.1377","Retention Time":"3.105","Score":"62.21","KEGG ID":"","MS1 Composite Spectrum":"(347.145, 11049.29)(348.1495, 3332.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chavicol +10.146","Annotations":"Chavicol [ C9 H10 O, overall=85.04, db=85.04, CAS ID=501-92-8, KEGG ID=C16930, METLIN ID=71442 ]","CAS Number":"501-92-8","ChEBI ID":"","Compound Name":"Chavicol +10.146","Ionization mode":"+","Mass":"134.0735","Retention Time":"10.146","Score":"85.04","KEGG ID":"C16930","MS1 Composite Spectrum":"(135.0808, 18514.1)(136.0842, 2293.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -8.261","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=94.29, db=94.29, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -8.261","Ionization mode":"-","Mass":"472.248","Retention Time":"8.261","Score":"94.29","KEGG ID":"","MS1 Composite Spectrum":"(471.2407, 25142.56)(472.2441, 6932.02)(473.243, 2201.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Chlordiazepoxide","Annotations":"Chlordiazepoxide [ C16 H14 Cl N3 O, overall=47.45, db=47.45, CAS ID=58-25-3, KEGG ID=C06901, METLIN ID=1679 ]","CAS Number":"58-25-3","ChEBI ID":"","Compound Name":"Chlordiazepoxide","Ionization mode":"+","Mass":"299.0824","Retention Time":"1.244","Score":"47.45","KEGG ID":"C06901","MS1 Composite Spectrum":"(282.0793, 3740.46)(300.0896, 7122.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorfensulphide","Annotations":"Chlorfensulphide [ C12 H6 Cl4 N2 S, overall=22.42, db=22.42, CAS ID=2274-74-0, KEGG ID=C19025, METLIN ID=72776 ]","CAS Number":"2274-74-0","ChEBI ID":"","Compound Name":"Chlorfensulphide","Ionization mode":"+","Mass":"349.8998","Retention Time":"0.883","Score":"22.42","KEGG ID":"C19025","MS1 Composite Spectrum":"(372.8895, 4692.8)(700.805, 6414.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 Cl4 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorflavonin","Annotations":"Chlorflavonin [ C18 H15 Cl O7, overall=72.13, db=72.13, Lipid ID=LMPK12113075, KEGG ID=C10027, METLIN ID=51487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chlorflavonin","Ionization mode":"-","Mass":"378.0514","Retention Time":"3.263","Score":"72.13","KEGG ID":"C10027","MS1 Composite Spectrum":"(377.0442, 3972.11)(378.05, 625.78)(379.0403, 1842.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 Cl O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113075"},{"Metabolite":"Chlormadinone acetate -10.532","Annotations":"Chlormadinone acetate [ C23 H29 Cl O4, overall=79.51, db=79.51, CAS ID=302-22-7, KEGG ID=C12729, METLIN ID=69476 ]","CAS Number":"302-22-7","ChEBI ID":"","Compound Name":"Chlormadinone acetate -10.532","Ionization mode":"-","Mass":"450.1802","Retention Time":"10.532","Score":"79.51","KEGG ID":"C12729","MS1 Composite Spectrum":"(449.173, 2296.59)(450.1741, 662.03)(451.1708, 756.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 Cl O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlormezanone","Annotations":"Chlormezanone [ C11 H12 Cl N O3 S, overall=44.97, db=44.97, CAS ID=88-77-3, KEGG ID=D00268, METLIN ID=44517 ]","CAS Number":"88-77-3","ChEBI ID":"","Compound Name":"Chlormezanone","Ionization mode":"-","Mass":"273.0229","Retention Time":"0.964","Score":"44.97","KEGG ID":"D00268","MS1 Composite Spectrum":"(272.0183, 1897.75)(318.02, 3508.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 Cl N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chloromebuform +8.103","Annotations":"Chloromebuform [ C13 H19 Cl N2, overall=25.28, db=25.28, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ]","CAS Number":"37407-77-5","ChEBI ID":"","Compound Name":"Chloromebuform +8.103","Ionization mode":"+","Mass":"238.1212","Retention Time":"8.103","Score":"25.28","KEGG ID":"C19037","MS1 Composite Spectrum":"(261.1107, 2999.0)(239.1283, 3314.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorphoxim","Annotations":"Chlorphoxim [ C12 H14 Cl N2 O3 P S, overall=49.75, db=49.75, CAS ID=14816-20-7, KEGG ID=C18969, METLIN ID=72728 ]","CAS Number":"14816-20-7","ChEBI ID":"","Compound Name":"Chlorphoxim","Ionization mode":"-","Mass":"378.0189","Retention Time":"5.265","Score":"49.75","KEGG ID":"C18969","MS1 Composite Spectrum":"(377.0116, 4641.62)(378.014, 974.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 Cl N2 O3 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorquinaldol","Annotations":"Chlorquinaldol [ C10 H7 Cl2 N O, overall=37.82, db=37.82, CAS ID=72-80-0, METLIN ID=43894 ]","CAS Number":"72-80-0","ChEBI ID":"","Compound Name":"Chlorquinaldol","Ionization mode":"-","Mass":"287.0091","Retention Time":"3.897","Score":"37.82","KEGG ID":"","MS1 Composite Spectrum":"(286.0018, 6660.37)(287.0067, 1138.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 Cl2 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside","Annotations":"cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside [ C33 H54 O6, overall=54.71, db=54.71, Lipid ID=LMST01010348, METLIN ID=83949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside","Ionization mode":"+","Mass":"546.3956","Retention Time":"12.256","Score":"54.71","KEGG ID":"","MS1 Composite Spectrum":"(547.4029, 4698.1)(548.4059, 1277.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H54 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST01010348"},{"Metabolite":"cholesta-5,7,8(14),22E-tetraen-3-one","Annotations":"cholesta-5,7,8(14),22E-tetraen-3-one [ C27 H38 O, overall=73.75, db=73.75, Lipid ID=LMST01010295, METLIN ID=83897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cholesta-5,7,8(14),22E-tetraen-3-one","Ionization mode":"+","Mass":"395.319","Retention Time":"8.324","Score":"73.75","KEGG ID":"","MS1 Composite Spectrum":"(396.3263, 4239.26)(397.3271, 1437.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O","Frequency":"1","HMP ID":"","LMP ID":"LMST01010295"},{"Metabolite":"Cholic acid glucuronide +6.165","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=52.85, db=52.85, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +6.165","Ionization mode":"+","Mass":"606.3041","Retention Time":"6.165","Score":"52.85","KEGG ID":"","MS1 Composite Spectrum":"(607.3114, 4281.21)(608.3158, 1937.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"1","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Cholic acid glucuronide +6.723","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=49.45, db=49.45, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +6.723","Ionization mode":"+","Mass":"606.3043","Retention Time":"6.723","Score":"49.45","KEGG ID":"","MS1 Composite Spectrum":"(607.3116, 3267.55)(608.3183, 1229.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"1","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Cholic acid glucuronide +6.954","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=25.12, db=25.12, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +6.954","Ionization mode":"+","Mass":"624.3171","Retention Time":"6.954","Score":"25.12","KEGG ID":"","MS1 Composite Spectrum":"(607.3131, 2069.14)(625.3254, 1476.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"1","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Cholic acid glucuronide +7.728","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=38.93, db=38.93, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +7.728","Ionization mode":"+","Mass":"606.305","Retention Time":"7.728","Score":"38.93","KEGG ID":"","MS1 Composite Spectrum":"(607.3123, 2740.76)(608.3169, 1756.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"1","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Cholic acid glucuronide -6.616","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=67.30, db=67.30, CAS ID=76060-22-5, KEGG ID=C03033, METLIN ID=6714, HMP ID=HMDB02577 ]","CAS Number":"76060-22-5","ChEBI ID":"","Compound Name":"Cholic acid glucuronide -6.616","Ionization mode":"-","Mass":"644.3406","Retention Time":"6.616","Score":"67.3","KEGG ID":"C03033","MS1 Composite Spectrum":"(643.3333, 3686.36)(644.3351, 1501.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"1","HMP ID":"HMDB02577","LMP ID":""},{"Metabolite":"Choline","Annotations":"Choline [ C5 H14 N O, overall=84.04, db=84.04, CAS ID=62-49-7, KEGG ID=C00114, METLIN ID=56, HMP ID=HMDB00097 ]","CAS Number":"62-49-7","ChEBI ID":"","Compound Name":"Choline","Ionization mode":"+","Mass":"86.073","Retention Time":"1.278","Score":"84.04","KEGG ID":"C00114","MS1 Composite Spectrum":"(87.0804, 1111.14)(104.1068, 28600.44)(105.1104, 2553.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H14 N O","Frequency":"1","HMP ID":"HMDB00097","LMP ID":""},{"Metabolite":"Choline sulfate +1.175","Annotations":"Choline sulfate [ C5 H14 N O4 S, overall=24.04, db=24.04, CAS ID=4858-96-2, KEGG ID=C00919, METLIN ID=63302 ]","CAS Number":"4858-96-2","ChEBI ID":"","Compound Name":"Choline sulfate +1.175","Ionization mode":"+","Mass":"161.0713","Retention Time":"1.175","Score":"24.04","KEGG ID":"C00919","MS1 Composite Spectrum":"(184.0613, 4137.2)(162.0761, 1305.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H14 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chorismic acid","Annotations":"Chorismic acid [ C10 H10 O6, overall=47.31, db=47.31, CAS ID=617-12-9, KEGG ID=C00251, METLIN ID=368 ]","CAS Number":"617-12-9","ChEBI ID":"","Compound Name":"Chorismic acid","Ionization mode":"+","Mass":"243.0754","Retention Time":"1.16","Score":"47.31","KEGG ID":"C00251","MS1 Composite Spectrum":"(244.0813, 1857.64)(261.111, 1429.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chrysanthellin A","Annotations":"Chrysanthellin A [ C58 H94 O25, overall=59.68, db=59.68, CAS ID=73039-13-1, METLIN ID=44396 ]","CAS Number":"73039-13-1","ChEBI ID":"","Compound Name":"Chrysanthellin A","Ionization mode":"+","Mass":"1207.6345","Retention Time":"9.256","Score":"59.68","KEGG ID":"","MS1 Composite Spectrum":"(1208.6418, 28087.89)(1209.6503, 25686.47)(1210.6555, 15162.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H94 O25","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CI Acid Orange 20","Annotations":"CI Acid Orange 20 [ C16 H12 N2 O4 S, overall=73.46, db=73.46, CAS ID=523-44-4, KEGG ID=C19371, METLIN ID=73074 ]","CAS Number":"523-44-4","ChEBI ID":"","Compound Name":"CI Acid Orange 20","Ionization mode":"+","Mass":"345.0783","Retention Time":"4.381","Score":"73.46","KEGG ID":"C19371","MS1 Composite Spectrum":"(346.0856, 17722.22)(347.0889, 3907.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CI Acid Orange 3","Annotations":"CI Acid Orange 3 [ C18 H14 N4 O7 S, overall=53.28, db=53.28, CAS ID=6373-74-6, KEGG ID=C19370, METLIN ID=73073 ]","CAS Number":"6373-74-6","ChEBI ID":"","Compound Name":"CI Acid Orange 3","Ionization mode":"-","Mass":"430.0552","Retention Time":"3.498","Score":"53.28","KEGG ID":"C19370","MS1 Composite Spectrum":"(429.0479, 3664.94)(430.0512, 893.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 N4 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CI Acid Orange 3 -3.857","Annotations":"CI Acid Orange 3 [ C18 H14 N4 O7 S, overall=58.93, db=58.93, CAS ID=6373-74-6, KEGG ID=C19370, METLIN ID=73073 ]","CAS Number":"6373-74-6","ChEBI ID":"","Compound Name":"CI Acid Orange 3 -3.857","Ionization mode":"-","Mass":"430.0556","Retention Time":"3.857","Score":"58.93","KEGG ID":"C19370","MS1 Composite Spectrum":"(429.0484, 9975.77)(430.0513, 2168.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 N4 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CI Pigment Red 3","Annotations":"CI Pigment Red 3 [ C17 H13 N3 O3, overall=60.78, db=60.78, CAS ID=2425-85-6, KEGG ID=C19373, METLIN ID=73076 ]","CAS Number":"2425-85-6","ChEBI ID":"","Compound Name":"CI Pigment Red 3","Ionization mode":"-","Mass":"353.1021","Retention Time":"4.723","Score":"60.78","KEGG ID":"C19373","MS1 Composite Spectrum":"(352.0948, 3051.0)(353.0977, 719.85)(354.0933, 1113.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H13 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cichoriin","Annotations":"Cichoriin [ C15 H16 O9, overall=79.11, db=79.11, CAS ID=531-58-8, KEGG ID=C09206, METLIN ID=67515 ]","CAS Number":"531-58-8","ChEBI ID":"","Compound Name":"Cichoriin","Ionization mode":"+","Mass":"362.0627","Retention Time":"1.044","Score":"79.11","KEGG ID":"C09206","MS1 Composite Spectrum":"(363.07, 8488.59)(364.0723, 1349.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cichoriin +1.198","Annotations":"Cichoriin [ C15 H16 O9, overall=75.30, db=75.30, CAS ID=531-58-8, KEGG ID=C09206, METLIN ID=67515 ]","CAS Number":"531-58-8","ChEBI ID":"","Compound Name":"Cichoriin +1.198","Ionization mode":"+","Mass":"362.062","Retention Time":"1.198","Score":"75.3","KEGG ID":"C09206","MS1 Composite Spectrum":"(363.0692, 6901.8)(364.0728, 1584.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cichoriin +1.365","Annotations":"Cichoriin [ C15 H16 O9, overall=80.81, db=80.81, CAS ID=531-58-8, KEGG ID=C09206, METLIN ID=67515 ]","CAS Number":"531-58-8","ChEBI ID":"","Compound Name":"Cichoriin +1.365","Ionization mode":"+","Mass":"362.062","Retention Time":"1.365","Score":"80.81","KEGG ID":"C09206","MS1 Composite Spectrum":"(363.0692, 10613.14)(364.0723, 1344.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cilastatin","Annotations":"Cilastatin [ C16 H26 N2 O5 S, overall=47.19, db=47.19, CAS ID=82009-34-5, KEGG ID=C01675, METLIN ID=785 ]","CAS Number":"82009-34-5","ChEBI ID":"","Compound Name":"Cilastatin","Ionization mode":"+","Mass":"179.0789","Retention Time":"1.395","Score":"47.19","KEGG ID":"C01675","MS1 Composite Spectrum":"(180.0871, 1468.73)(359.1639, 1627.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cilazapril","Annotations":"Cilazapril [ C22 H31 N3 O5, overall=61.10, db=61.10, CAS ID=92077-78-6, KEGG ID=C11693, METLIN ID=1748 ]","CAS Number":"92077-78-6","ChEBI ID":"","Compound Name":"Cilazapril","Ionization mode":"+","Mass":"417.226","Retention Time":"5.758","Score":"61.1","KEGG ID":"C11693","MS1 Composite Spectrum":"(418.2332, 4549.66)(419.2353, 1908.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cilazapril +6.031","Annotations":"Cilazapril [ C22 H31 N3 O5, overall=28.53, db=28.53, CAS ID=92077-78-6, KEGG ID=C11693, METLIN ID=1748 ]","CAS Number":"92077-78-6","ChEBI ID":"","Compound Name":"Cilazapril +6.031","Ionization mode":"+","Mass":"217.1294","Retention Time":"6.031","Score":"28.53","KEGG ID":"C11693","MS1 Composite Spectrum":"(218.1381, 2965.2)(435.2633, 3831.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cilazapril +6.283","Annotations":"Cilazapril [ C22 H31 N3 O5, overall=66.90, db=66.90, CAS ID=92077-78-6, KEGG ID=C11693, METLIN ID=1748 ]","CAS Number":"92077-78-6","ChEBI ID":"","Compound Name":"Cilazapril +6.283","Ionization mode":"+","Mass":"417.2263","Retention Time":"6.283","Score":"66.9","KEGG ID":"C11693","MS1 Composite Spectrum":"(418.2336, 5845.49)(419.2373, 2218.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cimetidine +1.621","Annotations":"Cimetidine [ C10 H16 N6 S, overall=20.76, db=20.76, CAS ID=51481-61-9, KEGG ID=D00295, METLIN ID=1755 ]","CAS Number":"51481-61-9","ChEBI ID":"","Compound Name":"Cimetidine +1.621","Ionization mode":"+","Mass":"235.0938","Retention Time":"1.621","Score":"20.76","KEGG ID":"D00295","MS1 Composite Spectrum":"(236.1025, 2338.18)(253.1261, 2597.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinchonidinone","Annotations":"Cinchonidinone [ C19 H20 N2 O, overall=72.96, db=72.96, KEGG ID=C16846, METLIN ID=71382 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinchonidinone","Ionization mode":"+","Mass":"314.1416","Retention Time":"6.219","Score":"72.96","KEGG ID":"C16846","MS1 Composite Spectrum":"(315.1489, 14839.36)(316.1518, 3105.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinchonidinone +6.263","Annotations":"Cinchonidinone [ C19 H20 N2 O, overall=76.24, db=76.24, KEGG ID=C16846, METLIN ID=71382 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinchonidinone +6.263","Ionization mode":"+","Mass":"292.1598","Retention Time":"6.263","Score":"76.24","KEGG ID":"C16846","MS1 Composite Spectrum":"(315.1486, 15315.26)(316.1513, 3202.1)(607.3116, 4269.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinnamaldehyde","Annotations":"Cinnamaldehyde [ C9 H8 O, overall=7.64, db=7.64, CAS ID=104-55-2, KEGG ID=C00903, METLIN ID=6931, HMP ID=HMDB03441 ]","CAS Number":"104-55-2","ChEBI ID":"","Compound Name":"Cinnamaldehyde","Ionization mode":"+","Mass":"132.0559","Retention Time":"3.51","Score":"7.64","KEGG ID":"C00903","MS1 Composite Spectrum":"(155.0457, 1581.22)(265.1186, 1972.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O","Frequency":"1","HMP ID":"HMDB03441","LMP ID":""},{"Metabolite":"Cinnamodial","Annotations":"Cinnamodial [ C17 H24 O5, overall=43.00, db=43.00, CAS ID=23599-45-3, KEGG ID=C09638, METLIN ID=67857 ]","CAS Number":"23599-45-3","ChEBI ID":"","Compound Name":"Cinnamodial","Ionization mode":"+","Mass":"308.1655","Retention Time":"3.003","Score":"43","KEGG ID":"C09638","MS1 Composite Spectrum":"(331.1552, 2696.54)(309.1729, 3779.32)(310.171, 1827.38)(326.1979, 1445.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinnamodial +5.355","Annotations":"Cinnamodial [ C17 H24 O5, overall=66.20, db=66.20, CAS ID=23599-45-3, KEGG ID=C09638, METLIN ID=67857 ]","CAS Number":"23599-45-3","ChEBI ID":"","Compound Name":"Cinnamodial +5.355","Ionization mode":"+","Mass":"308.1603","Retention Time":"5.355","Score":"66.2","KEGG ID":"C09638","MS1 Composite Spectrum":"(309.1676, 6768.4)(310.172, 1684.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinncassiol C1","Annotations":"Cinncassiol C1 [ C20 H28 O7, overall=66.54, db=66.54, KEGG ID=C17643, METLIN ID=71839 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinncassiol C1","Ionization mode":"-","Mass":"380.1858","Retention Time":"5.042","Score":"66.54","KEGG ID":"C17643","MS1 Composite Spectrum":"(379.1785, 2662.13)(380.1819, 711.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinncassiol C1 +4.61","Annotations":"Cinncassiol C1 [ C20 H28 O7, overall=67.64, db=67.64, KEGG ID=C17643, METLIN ID=71839 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinncassiol C1 +4.61","Ionization mode":"+","Mass":"380.1851","Retention Time":"4.61","Score":"67.64","KEGG ID":"C17643","MS1 Composite Spectrum":"(363.1847, 1562.45)(381.1919, 7385.32)(382.1951, 2350.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinncassiol E +4.609","Annotations":"Cinncassiol E [ C20 H30 O8, overall=81.53, db=81.53, KEGG ID=C17659, METLIN ID=71845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinncassiol E +4.609","Ionization mode":"+","Mass":"398.1946","Retention Time":"4.609","Score":"81.53","KEGG ID":"C17659","MS1 Composite Spectrum":"(421.186, 1882.46)(399.203, 2418.25)(416.228, 12125.13)(417.2308, 2969.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinobufagin","Annotations":"Cinobufagin [ C26 H34 O6, overall=61.66, db=61.66, CAS ID=470-37-1, KEGG ID=C16931, METLIN ID=71443 ]","CAS Number":"470-37-1","ChEBI ID":"","Compound Name":"Cinobufagin","Ionization mode":"+","Mass":"453.2266","Retention Time":"8.176","Score":"61.66","KEGG ID":"C16931","MS1 Composite Spectrum":"(454.2359, 3841.64)(907.4593, 8459.13)(908.4637, 4613.76)(909.4715, 4820.22)(910.4775, 2049.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinobufagin +8.272","Annotations":"Cinobufagin [ C26 H34 O6, overall=78.80, db=78.80, CAS ID=470-37-1, KEGG ID=C16931, METLIN ID=71443 ]","CAS Number":"470-37-1","ChEBI ID":"","Compound Name":"Cinobufagin +8.272","Ionization mode":"+","Mass":"453.2263","Retention Time":"8.272","Score":"78.8","KEGG ID":"C16931","MS1 Composite Spectrum":"(454.2336, 2846.45)(455.2388, 1796.07)(907.4597, 6619.11)(908.4633, 3784.33)(909.4697, 2227.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate","Annotations":"cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate [ C7 H8 O5, overall=83.65, db=83.65, KEGG ID=C18318, METLIN ID=72153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate","Ionization mode":"-","Mass":"172.0371","Retention Time":"3.302","Score":"83.65","KEGG ID":"C18318","MS1 Composite Spectrum":"(171.0298, 8517.79)(172.0331, 945.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene","Annotations":"cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene [ C11 H12 O2, overall=47.61, db=47.61, CAS ID=127926-10-7, KEGG ID=C14102, METLIN ID=69797 ]","CAS Number":"127926-10-7","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene","Ionization mode":"+","Mass":"176.0837","Retention Time":"3.471","Score":"47.61","KEGG ID":"C14102","MS1 Composite Spectrum":"(199.073, 3881.43)(353.1741, 1093.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene","Annotations":"cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene [ C12 H10 O2 S, overall=32.71, db=32.71, KEGG ID=C06721, METLIN ID=66503 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene","Ionization mode":"-","Mass":"218.0381","Retention Time":"0.96","Score":"32.71","KEGG ID":"C06721","MS1 Composite Spectrum":"(217.0309, 8606.36)(277.0498, 821.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-2,3-Dihydroxy-2,3-dihydro-p-cumate","Annotations":"cis-2,3-Dihydroxy-2,3-dihydro-p-cumate [ C10 H14 O4, overall=61.52, db=61.52, KEGG ID=C06579, METLIN ID=66436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-2,3-Dihydroxy-2,3-dihydro-p-cumate","Ionization mode":"-","Mass":"198.0892","Retention Time":"5.651","Score":"61.52","KEGG ID":"C06579","MS1 Composite Spectrum":"(197.0819, 4011.58)(198.084, 973.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-2-Carboxycyclohexyl-acetic acid -1.39","Annotations":"cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=47.12, db=47.12, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ]","CAS Number":"14715-37-8","ChEBI ID":"","Compound Name":"cis-2-Carboxycyclohexyl-acetic acid -1.39","Ionization mode":"-","Mass":"116.0469","Retention Time":"1.39","Score":"47.12","KEGG ID":"C14112","MS1 Composite Spectrum":"(231.0871, 1307.72)(115.039, 920.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-2-Carboxycyclohexyl-acetic acid -3.052","Annotations":"cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=86.56, db=86.56, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ]","CAS Number":"14715-37-8","ChEBI ID":"","Compound Name":"cis-2-Carboxycyclohexyl-acetic acid -3.052","Ionization mode":"-","Mass":"232.0945","Retention Time":"3.052","Score":"86.56","KEGG ID":"C14112","MS1 Composite Spectrum":"(231.0872, 40568.18)(232.0907, 4322.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-2-Carboxycyclohexyl-acetic acid -3.314","Annotations":"cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=98.80, db=98.80, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ]","CAS Number":"14715-37-8","ChEBI ID":"","Compound Name":"cis-2-Carboxycyclohexyl-acetic acid -3.314","Ionization mode":"-","Mass":"232.0945","Retention Time":"3.314","Score":"98.8","KEGG ID":"C14112","MS1 Composite Spectrum":"(231.0872, 88048.98)(232.0902, 8775.56)(233.0919, 1801.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-2-Carboxycyclohexyl-acetic acid -4.093","Annotations":"cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=86.16, db=86.16, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ]","CAS Number":"14715-37-8","ChEBI ID":"","Compound Name":"cis-2-Carboxycyclohexyl-acetic acid -4.093","Ionization mode":"-","Mass":"232.0945","Retention Time":"4.093","Score":"86.16","KEGG ID":"C14112","MS1 Composite Spectrum":"(231.0872, 15312.19)(232.0909, 1847.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-2-Carboxycyclohexyl-acetic acid -4.457","Annotations":"cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=47.05, db=47.05, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ]","CAS Number":"14715-37-8","ChEBI ID":"","Compound Name":"cis-2-Carboxycyclohexyl-acetic acid -4.457","Ionization mode":"-","Mass":"186.0887","Retention Time":"4.457","Score":"47.05","KEGG ID":"C14112","MS1 Composite Spectrum":"(431.1905, 1373.89)(185.0816, 2527.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=54.75, db=54.75, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","Ionization mode":"+","Mass":"184.0741","Retention Time":"3.304","Score":"54.75","KEGG ID":"C11456","MS1 Composite Spectrum":"(185.0814, 7718.46)(186.083, 2677.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +5.168","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=66.48, db=66.48, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +5.168","Ionization mode":"+","Mass":"184.0713","Retention Time":"5.168","Score":"66.48","KEGG ID":"C11456","MS1 Composite Spectrum":"(207.0605, 14478.75)(208.0635, 1822.85)(185.0786, 20735.96)(186.0829, 2349.15)(202.1052, 6667.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -3.704","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=85.18, db=85.18, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -3.704","Ionization mode":"-","Mass":"230.0788","Retention Time":"3.704","Score":"85.18","KEGG ID":"C11456","MS1 Composite Spectrum":"(229.0716, 7211.46)(230.0742, 850.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.058","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=85.58, db=85.58, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.058","Ionization mode":"-","Mass":"184.0737","Retention Time":"4.058","Score":"85.58","KEGG ID":"C11456","MS1 Composite Spectrum":"(183.0664, 4260.27)(184.0694, 513.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.245","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=86.52, db=86.52, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.245","Ionization mode":"-","Mass":"230.0789","Retention Time":"4.245","Score":"86.52","KEGG ID":"C11456","MS1 Composite Spectrum":"(229.0716, 47351.45)(230.075, 4855.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.337","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=47.45, db=47.45, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.337","Ionization mode":"-","Mass":"184.0732","Retention Time":"4.337","Score":"47.45","KEGG ID":"C11456","MS1 Composite Spectrum":"(427.1598, 2703.09)(183.0661, 3248.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.478","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=84.96, db=84.96, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.478","Ionization mode":"-","Mass":"230.0788","Retention Time":"4.478","Score":"84.96","KEGG ID":"C11456","MS1 Composite Spectrum":"(229.0715, 7936.59)(230.0756, 1005.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.7","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=70.12, db=70.12, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.7","Ionization mode":"-","Mass":"230.0785","Retention Time":"4.7","Score":"70.12","KEGG ID":"C11456","MS1 Composite Spectrum":"(229.0712, 4215.49)(230.0742, 825.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.009","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=47.62, db=47.62, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.009","Ionization mode":"-","Mass":"184.073","Retention Time":"5.009","Score":"47.62","KEGG ID":"C11456","MS1 Composite Spectrum":"(183.0663, 2030.25)(243.0852, 936.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.152","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=84.15, db=84.15, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.152","Ionization mode":"-","Mass":"184.0734","Retention Time":"5.152","Score":"84.15","KEGG ID":"C11456","MS1 Composite Spectrum":"(183.0661, 9901.44)(184.0702, 1245.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-5,8,11,14-eicosatetraynoyl ethanolamide","Annotations":"cis-5,8,11,14-eicosatetraynoyl ethanolamide [ C22 H29 N O2, overall=38.84, db=38.84, Lipid ID=LMFA08040014, METLIN ID=75538 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-5,8,11,14-eicosatetraynoyl ethanolamide","Ionization mode":"+","Mass":"339.2162","Retention Time":"4.371","Score":"38.84","KEGG ID":"","MS1 Composite Spectrum":"(362.207, 1757.25)(340.2231, 6179.74)(341.2231, 1683.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H29 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA08040014"},{"Metabolite":"cis-ACCP","Annotations":"cis-ACCP [ C7 H15 N2 O4 P, overall=44.94, db=44.94, CAS ID=777075-44-2, METLIN ID=45355 ]","CAS Number":"777075-44-2","ChEBI ID":"","Compound Name":"cis-ACCP","Ionization mode":"+","Mass":"222.0776","Retention Time":"3.674","Score":"44.94","KEGG ID":"","MS1 Composite Spectrum":"(245.0662, 1602.32)(223.085, 4244.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N2 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-ACCP +1.333","Annotations":"cis-ACCP [ C7 H15 N2 O4 P, overall=45.05, db=45.05, CAS ID=777075-44-2, METLIN ID=45355 ]","CAS Number":"777075-44-2","ChEBI ID":"","Compound Name":"cis-ACCP +1.333","Ionization mode":"+","Mass":"222.0757","Retention Time":"1.333","Score":"45.05","KEGG ID":"","MS1 Composite Spectrum":"(245.0654, 2406.27)(240.1093, 2035.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N2 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-ACCP -3.372","Annotations":"cis-ACCP [ C7 H15 N2 O4 P, overall=58.93, db=58.93, CAS ID=777075-44-2, METLIN ID=45355 ]","CAS Number":"777075-44-2","ChEBI ID":"","Compound Name":"cis-ACCP -3.372","Ionization mode":"-","Mass":"268.0823","Retention Time":"3.372","Score":"58.93","KEGG ID":"","MS1 Composite Spectrum":"(267.075, 2885.19)(268.0789, 863.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N2 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Caryophyllene +10.665","Annotations":"cis-Caryophyllene [ C14 H22, overall=80.22, db=80.22, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene +10.665","Ionization mode":"+","Mass":"190.1726","Retention Time":"10.665","Score":"80.22","KEGG ID":"","MS1 Composite Spectrum":"(191.1799, 6787.97)(192.1838, 1358.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Jasmone","Annotations":"cis-Jasmone [ C11 H16 O, overall=77.34, db=77.34, Lipid ID=LMFA02020009, KEGG ID=C08490, METLIN ID=36077 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Jasmone","Ionization mode":"+","Mass":"186.1012","Retention Time":"1.562","Score":"77.34","KEGG ID":"C08490","MS1 Composite Spectrum":"(187.1085, 9562.44)(188.1142, 1418.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA02020009"},{"Metabolite":"Cisplatin","Annotations":"Cisplatin [ Cl2 H4 N2 Pt, overall=49.39, db=49.39, CAS ID=15663-27-1, KEGG ID=C06911, METLIN ID=569 ]","CAS Number":"15663-27-1","ChEBI ID":"","Compound Name":"Cisplatin","Ionization mode":"-","Mass":"291.9348","Retention Time":"5.265","Score":"49.39","KEGG ID":"C06911","MS1 Composite Spectrum":"(290.9275, 5139.54)(291.9302, 797.76)(292.9244, 3286.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"Cl2 H4 N2 Pt","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-stilbene oxide","Annotations":"cis-stilbene oxide [ C14 H12 O, overall=47.58, db=47.58, Lipid ID=LMPK13090030, KEGG ID=C16014, METLIN ID=53257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-stilbene oxide","Ionization mode":"+","Mass":"179.0607","Retention Time":"1.396","Score":"47.58","KEGG ID":"C16014","MS1 Composite Spectrum":"(180.066, 2078.46)(197.096, 2744.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMPK13090030"},{"Metabolite":"cis-stilbene oxide +1.62","Annotations":"cis-stilbene oxide [ C14 H12 O, overall=32.80, db=32.80, Lipid ID=LMPK13090030, KEGG ID=C16014, METLIN ID=53257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-stilbene oxide +1.62","Ionization mode":"+","Mass":"196.086","Retention Time":"1.62","Score":"32.8","KEGG ID":"C16014","MS1 Composite Spectrum":"(197.0942, 3544.85)(214.1186, 2886.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMPK13090030"},{"Metabolite":"cis-Zeatin +1.033","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=66.98, db=66.98, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +1.033","Ionization mode":"+","Mass":"219.1124","Retention Time":"1.033","Score":"66.98","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.1197, 5460.47)(221.1209, 1266.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +3.393","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=80.76, db=80.76, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +3.393","Ionization mode":"+","Mass":"219.1119","Retention Time":"3.393","Score":"80.76","KEGG ID":"C15545","MS1 Composite Spectrum":"(242.1023, 9828.74)(243.0999, 4801.24)(220.1187, 22669.65)(221.1236, 3012.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Citalopram propionic acid","Annotations":"Citalopram propionic acid [ C18 H14 F N O3, overall=41.69, db=41.69, KEGG ID=C16610, METLIN ID=71261 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Citalopram propionic acid","Ionization mode":"+","Mass":"328.1207","Retention Time":"3.712","Score":"41.69","KEGG ID":"C16610","MS1 Composite Spectrum":"(329.128, 3178.79)(330.1411, 1554.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 F N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Citalopram-N-Oxide","Annotations":"Citalopram-N-Oxide [ C20 H21 F N2 O2, overall=57.10, db=57.10, CAS ID=63284-72-0, KEGG ID=C16607, METLIN ID=1784 ]","CAS Number":"63284-72-0","ChEBI ID":"","Compound Name":"Citalopram-N-Oxide","Ionization mode":"+","Mass":"340.1551","Retention Time":"3.048","Score":"57.1","KEGG ID":"C16607","MS1 Composite Spectrum":"(363.1447, 6853.92)(364.1538, 2049.99)(358.1879, 3999.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 F N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Citalopram-N-Oxide +3.71","Annotations":"Citalopram-N-Oxide [ C20 H21 F N2 O2, overall=56.24, db=56.24, CAS ID=63284-72-0, KEGG ID=C16607, METLIN ID=1784 ]","CAS Number":"63284-72-0","ChEBI ID":"","Compound Name":"Citalopram-N-Oxide +3.71","Ionization mode":"+","Mass":"340.1591","Retention Time":"3.71","Score":"56.24","KEGG ID":"C16607","MS1 Composite Spectrum":"(341.1664, 3023.48)(342.1673, 1318.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 F N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"clemastine","Annotations":"clemastine [ C21 H26 Cl N O, overall=45.27, db=45.27, CAS ID=14976-57-9, KEGG ID=C06913, METLIN ID=3962 ]","CAS Number":"14976-57-9","ChEBI ID":"","Compound Name":"clemastine","Ionization mode":"+","Mass":"343.1707","Retention Time":"1.397","Score":"45.27","KEGG ID":"C06913","MS1 Composite Spectrum":"(366.1591, 1305.38)(361.205, 4281.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 Cl N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Clitidine","Annotations":"Clitidine [ C11 H14 N2 O6, overall=51.16, db=51.16, CAS ID=63592-84-7, KEGG ID=C19977, METLIN ID=73464 ]","CAS Number":"63592-84-7","ChEBI ID":"","Compound Name":"Clitidine","Ionization mode":"-","Mass":"316.0875","Retention Time":"0.938","Score":"51.16","KEGG ID":"C19977","MS1 Composite Spectrum":"(315.0802, 5847.08)(316.0837, 1177.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Clofazimine -8.446","Annotations":"Clofazimine [ C27 H22 Cl2 N4, overall=70.16, db=70.16, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ]","CAS Number":"2030-63-9","ChEBI ID":"","Compound Name":"Clofazimine -8.446","Ionization mode":"-","Mass":"532.1429","Retention Time":"8.446","Score":"70.16","KEGG ID":"C06915","MS1 Composite Spectrum":"(531.1356, 2212.87)(532.1369, 809.74)(533.1347, 1522.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H22 Cl2 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CMP-N-acetylneuraminic acid","Annotations":"CMP-N-acetylneuraminic acid [ C20 H31 N4 O16 P, overall=54.82, db=54.82, CAS ID=3063-71-6, KEGG ID=C00128, METLIN ID=434, HMP ID=HMDB01176 ]","CAS Number":"3063-71-6","ChEBI ID":"","Compound Name":"CMP-N-acetylneuraminic acid","Ionization mode":"-","Mass":"674.1714","Retention Time":"3.299","Score":"54.82","KEGG ID":"C00128","MS1 Composite Spectrum":"(673.1641, 3045.08)(674.1678, 1047.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N4 O16 P","Frequency":"1","HMP ID":"HMDB01176","LMP ID":""},{"Metabolite":"Cocaine +5.45","Annotations":"Cocaine [ C17 H21 N O4, overall=62.56, db=62.56, CAS ID=50-36-2, KEGG ID=C01416, METLIN ID=1903 ]","CAS Number":"50-36-2","ChEBI ID":"","Compound Name":"Cocaine +5.45","Ionization mode":"+","Mass":"320.1736","Retention Time":"5.45","Score":"62.56","KEGG ID":"C01416","MS1 Composite Spectrum":"(321.1809, 6509.27)(322.185, 2289.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Codeine","Annotations":"Codeine [ C18 H21 N O3, overall=66.06, db=66.06, CAS ID=76-57-3, KEGG ID=C06174, METLIN ID=498, HMP ID=HMDB04995 ]","CAS Number":"76-57-3","ChEBI ID":"","Compound Name":"Codeine","Ionization mode":"+","Mass":"299.1534","Retention Time":"8.211","Score":"66.06","KEGG ID":"C06174","MS1 Composite Spectrum":"(300.1607, 5226.47)(301.1629, 1579.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O3","Frequency":"1","HMP ID":"HMDB04995","LMP ID":""},{"Metabolite":"Coformycin","Annotations":"Coformycin [ C11 H16 N4 O5, overall=43.65, db=43.65, CAS ID=11033-22-0, KEGG ID=C01677, METLIN ID=65630 ]","CAS Number":"11033-22-0","ChEBI ID":"","Compound Name":"Coformycin","Ionization mode":"-","Mass":"284.1095","Retention Time":"1.608","Score":"43.65","KEGG ID":"C01677","MS1 Composite Spectrum":"(283.1022, 4706.3)(284.1015, 943.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coformycin +1.13","Annotations":"Coformycin [ C11 H16 N4 O5, overall=45.80, db=45.80, CAS ID=11033-22-0, KEGG ID=C01677, METLIN ID=65630 ]","CAS Number":"11033-22-0","ChEBI ID":"","Compound Name":"Coformycin +1.13","Ionization mode":"+","Mass":"306.0954","Retention Time":"1.13","Score":"45.8","KEGG ID":"C01677","MS1 Composite Spectrum":"(289.0936, 1516.46)(307.102, 3675.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coformycin -1.388","Annotations":"Coformycin [ C11 H16 N4 O5, overall=61.87, db=61.87, CAS ID=11033-22-0, KEGG ID=C01677, METLIN ID=65630 ]","CAS Number":"11033-22-0","ChEBI ID":"","Compound Name":"Coformycin -1.388","Ionization mode":"-","Mass":"284.1102","Retention Time":"1.388","Score":"61.87","KEGG ID":"C01677","MS1 Composite Spectrum":"(283.1029, 4313.03)(284.1093, 897.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coixinden B","Annotations":"Coixinden B [ C13 H14 O4, overall=64.76, db=64.76, KEGG ID=C17917, METLIN ID=71942 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Coixinden B","Ionization mode":"-","Mass":"234.0923","Retention Time":"4.26","Score":"64.76","KEGG ID":"C17917","MS1 Composite Spectrum":"(233.085, 15013.04)(234.0882, 1836.38)(235.0816, 723.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Confertifolin +5.181","Annotations":"Confertifolin [ C15 H22 O2, overall=84.21, db=84.21, CAS ID=1811-23-0, KEGG ID=C09376, METLIN ID=67643 ]","CAS Number":"1811-23-0","ChEBI ID":"","Compound Name":"Confertifolin +5.181","Ionization mode":"+","Mass":"234.1623","Retention Time":"5.181","Score":"84.21","KEGG ID":"C09376","MS1 Composite Spectrum":"(217.1591, 5133.35)(235.1696, 42184.02)(236.1739, 7484.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Convalloside","Annotations":"Convalloside [ C35 H52 O15, overall=72.54, db=72.54, CAS ID=13473-51-3, KEGG ID=C19986, METLIN ID=73473 ]","CAS Number":"13473-51-3","ChEBI ID":"","Compound Name":"Convalloside","Ionization mode":"-","Mass":"735.3337","Retention Time":"8.336","Score":"72.54","KEGG ID":"C19986","MS1 Composite Spectrum":"(1469.661, 2193.85)(1470.6635, 1646.39)(1471.6643, 1360.22)(734.3259, 1477.4)(735.327, 935.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H52 O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Convolamine +7.08","Annotations":"Convolamine [ C17 H23 N O4, overall=41.28, db=41.28, CAS ID=500-56-1, KEGG ID=C10854, METLIN ID=68632 ]","CAS Number":"500-56-1","ChEBI ID":"","Compound Name":"Convolamine +7.08","Ionization mode":"+","Mass":"305.1647","Retention Time":"7.08","Score":"41.28","KEGG ID":"C10854","MS1 Composite Spectrum":"(328.1515, 1721.17)(306.1727, 3605.19)(307.1861, 593.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Copalliferol B -6.885","Annotations":"Copalliferol B [ C42 H32 O9, overall=60.22, db=60.22, CAS ID=104380-52-1, KEGG ID=C10252, METLIN ID=68200 ]","CAS Number":"104380-52-1","ChEBI ID":"","Compound Name":"Copalliferol B -6.885","Ionization mode":"-","Mass":"680.2056","Retention Time":"6.885","Score":"60.22","KEGG ID":"C10252","MS1 Composite Spectrum":"(679.1983, 2296.49)(680.2007, 1029.52)(681.1959, 1023.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H32 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coprine","Annotations":"Coprine [ C8 H14 N2 O4, overall=47.28, db=47.28, CAS ID=58919-61-2, KEGG ID=C08271, METLIN ID=66878 ]","CAS Number":"58919-61-2","ChEBI ID":"","Compound Name":"Coprine","Ionization mode":"+","Mass":"202.0959","Retention Time":"2.311","Score":"47.28","KEGG ID":"C08271","MS1 Composite Spectrum":"(225.0886, 1409.1)(203.1029, 10119.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coproporphyrin I","Annotations":"Coproporphyrin I [ C36 H38 N4 O8, overall=66.68, db=66.68, CAS ID=, KEGG ID=C05769, METLIN ID=63931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Coproporphyrin I","Ionization mode":"+","Mass":"654.2688","Retention Time":"8.74","Score":"66.68","KEGG ID":"C05769","MS1 Composite Spectrum":"(655.2761, 3939.53)(656.281, 1813.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H38 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coriose","Annotations":"Coriose [ C7 H14 O7, overall=46.33, db=46.33, CAS ID=13059-96-6, KEGG ID=C19612, METLIN ID=73263 ]","CAS Number":"13059-96-6","ChEBI ID":"","Compound Name":"Coriose","Ionization mode":"+","Mass":"210.0744","Retention Time":"1.003","Score":"46.33","KEGG ID":"C19612","MS1 Composite Spectrum":"(233.0637, 8677.61)(228.1073, 2002.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coronatine","Annotations":"Coronatine [ C18 H25 N O4, overall=64.90, db=64.90, CAS ID=62251-96-1, KEGG ID=C16790, METLIN ID=71344 ]","CAS Number":"62251-96-1","ChEBI ID":"","Compound Name":"Coronatine","Ionization mode":"+","Mass":"319.1794","Retention Time":"4.906","Score":"64.9","KEGG ID":"C16790","MS1 Composite Spectrum":"(320.1866, 4808.64)(321.1887, 1547.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coronene","Annotations":"Coronene [ C24 H12, overall=65.12, db=65.12, CAS ID=191-07-1, KEGG ID=C19375, METLIN ID=73078 ]","CAS Number":"191-07-1","ChEBI ID":"","Compound Name":"Coronene","Ionization mode":"-","Mass":"360.1126","Retention Time":"7.522","Score":"65.12","KEGG ID":"C19375","MS1 Composite Spectrum":"(359.1053, 3556.72)(360.1084, 1010.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cortancyl","Annotations":"Cortancyl [ C23 H28 O6, overall=75.26, db=75.26, CAS ID=125-10-0, KEGG ID=C14668, METLIN ID=70246 ]","CAS Number":"125-10-0","ChEBI ID":"","Compound Name":"Cortancyl","Ionization mode":"-","Mass":"400.1906","Retention Time":"6.867","Score":"75.26","KEGG ID":"C14668","MS1 Composite Spectrum":"(399.1836, 960.78)(445.1887, 4356.71)(446.1904, 1434.93)(447.19, 586.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cortancyl +3.815","Annotations":"Cortancyl [ C23 H28 O6, overall=65.52, db=65.52, CAS ID=125-10-0, KEGG ID=C14668, METLIN ID=70246 ]","CAS Number":"125-10-0","ChEBI ID":"","Compound Name":"Cortancyl +3.815","Ionization mode":"+","Mass":"400.1914","Retention Time":"3.815","Score":"65.52","KEGG ID":"C14668","MS1 Composite Spectrum":"(401.1986, 20371.25)(402.2011, 4277.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cortisol 21-acetate","Annotations":"Cortisol 21-acetate [ C23 H32 O6, overall=71.91, db=71.91, Lipid ID=LMST02030093, CAS ID=42016-02-4, KEGG ID=C02821, METLIN ID=41869 ]","CAS Number":"42016-02-4","ChEBI ID":"","Compound Name":"Cortisol 21-acetate","Ionization mode":"+","Mass":"404.2203","Retention Time":"6.89","Score":"71.91","KEGG ID":"C02821","MS1 Composite Spectrum":"(387.217, 3731.21)(388.229, 1370.79)(405.2276, 6910.93)(406.2312, 2336.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST02030093"},{"Metabolite":"Cortisol 21-acetate +1.03","Annotations":"Cortisol 21-acetate [ C23 H32 O6, overall=72.48, db=72.48, Lipid ID=LMST02030093, CAS ID=42016-02-4, KEGG ID=C02821, METLIN ID=41869 ]","CAS Number":"42016-02-4","ChEBI ID":"","Compound Name":"Cortisol 21-acetate +1.03","Ionization mode":"+","Mass":"404.2216","Retention Time":"1.03","Score":"72.48","KEGG ID":"C02821","MS1 Composite Spectrum":"(405.2289, 5115.47)(406.2277, 1277.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST02030093"},{"Metabolite":"Cortisone acetate","Annotations":"Cortisone acetate [ C23 H30 O6, overall=62.41, db=62.41, Lipid ID=LMST02030120, CAS ID=50-04-4, KEGG ID=C08173, METLIN ID=3968 ]","CAS Number":"50-04-4","ChEBI ID":"","Compound Name":"Cortisone acetate","Ionization mode":"-","Mass":"402.2074","Retention Time":"6.337","Score":"62.41","KEGG ID":"C08173","MS1 Composite Spectrum":"(401.2001, 3620.07)(402.2016, 975.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST02030120"},{"Metabolite":"Corymbosin","Annotations":"Corymbosin [ C19 H18 O7, overall=92.04, db=92.04, Lipid ID=LMPK12111069, METLIN ID=49496 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Corymbosin","Ionization mode":"+","Mass":"375.132","Retention Time":"3.547","Score":"92.04","KEGG ID":"","MS1 Composite Spectrum":"(376.1392, 25791.81)(377.1438, 6293.3)(378.1498, 1373.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111069"},{"Metabolite":"Corynantheal","Annotations":"Corynantheal [ C19 H22 N2 O, overall=73.02, db=73.02, KEGG ID=C16735, METLIN ID=71303 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Corynantheal","Ionization mode":"+","Mass":"316.1549","Retention Time":"1.007","Score":"73.02","KEGG ID":"C16735","MS1 Composite Spectrum":"(317.1621, 6286.84)(318.1667, 1853.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Corynoline +1.401","Annotations":"Corynoline [ C21 H21 N O5, overall=47.36, db=47.36, CAS ID=18797-79-0, METLIN ID=73576 ]","CAS Number":"18797-79-0","ChEBI ID":"","Compound Name":"Corynoline +1.401","Ionization mode":"+","Mass":"367.1419","Retention Time":"1.401","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(368.1485, 1944.69)(385.1761, 2086.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Corynoline +3.259","Annotations":"Corynoline [ C21 H21 N O5, overall=50.74, db=50.74, CAS ID=18797-79-0, METLIN ID=73576 ]","CAS Number":"18797-79-0","ChEBI ID":"","Compound Name":"Corynoline +3.259","Ionization mode":"+","Mass":"367.1406","Retention Time":"3.259","Score":"50.74","KEGG ID":"","MS1 Composite Spectrum":"(368.1479, 4374.06)(369.1593, 1777.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Corynoline +4.642","Annotations":"Corynoline [ C21 H21 N O5, overall=57.17, db=57.17, CAS ID=18797-79-0, METLIN ID=73576 ]","CAS Number":"18797-79-0","ChEBI ID":"","Compound Name":"Corynoline +4.642","Ionization mode":"+","Mass":"384.1696","Retention Time":"4.642","Score":"57.17","KEGG ID":"","MS1 Composite Spectrum":"(385.1769, 2786.53)(386.18, 1337.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cotylenin F","Annotations":"Cotylenin F [ C33 H54 O11, overall=60.47, db=60.47, CAS ID=58045-03-7, KEGG ID=C09078, METLIN ID=67409 ]","CAS Number":"58045-03-7","ChEBI ID":"","Compound Name":"Cotylenin F","Ionization mode":"+","Mass":"643.3907","Retention Time":"5.969","Score":"60.47","KEGG ID":"C09078","MS1 Composite Spectrum":"(644.3979, 4483.4)(645.3996, 1549.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H54 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coumarin","Annotations":"Coumarin [ C9 H6 O2, overall=45.72, db=45.72, CAS ID=91-64-5, KEGG ID=C05851, METLIN ID=3525, HMP ID=HMDB01218 ]","CAS Number":"91-64-5","ChEBI ID":"","Compound Name":"Coumarin","Ionization mode":"-","Mass":"146.038","Retention Time":"1.018","Score":"45.72","KEGG ID":"C05851","MS1 Composite Spectrum":"(145.032, 2629.01)(205.0512, 3943.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H6 O2","Frequency":"1","HMP ID":"HMDB01218","LMP ID":""},{"Metabolite":"CP 80633","Annotations":"CP 80633 [ C18 H24 N2 O3, overall=83.83, db=83.83, CAS ID=135637-46-6, METLIN ID=45482 ]","CAS Number":"135637-46-6","ChEBI ID":"","Compound Name":"CP 80633","Ionization mode":"+","Mass":"333.205","Retention Time":"4.472","Score":"83.83","KEGG ID":"","MS1 Composite Spectrum":"(334.2123, 11813.65)(335.2157, 2748.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CPA(18:0)","Annotations":"CPA(18:0) [ C21 H41 O6 P, overall=50.65, db=50.65, Lipid ID=LMGP00000055, METLIN ID=75588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CPA(18:0)","Ionization mode":"+","Mass":"442.2482","Retention Time":"6.283","Score":"50.65","KEGG ID":"","MS1 Composite Spectrum":"(443.2555, 5180.95)(444.2537, 2486.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 O6 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP00000055"},{"Metabolite":"CPA(18:1(9Z)) +6.085","Annotations":"CPA(18:1(9Z)) [ C21 H39 O6 P, overall=53.02, db=53.02, Lipid ID=LMGP00000056, METLIN ID=75589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CPA(18:1(9Z)) +6.085","Ionization mode":"+","Mass":"418.2506","Retention Time":"6.085","Score":"53.02","KEGG ID":"","MS1 Composite Spectrum":"(419.2579, 4883.19)(420.2547, 1066.34)(421.2595, 11280.7)(422.2627, 1270.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 O6 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP00000056"},{"Metabolite":"CPA(18:2(9Z,12Z)/0:0)","Annotations":"CPA(18:2(9Z,12Z)/0:0) [ C21 H37 O6 P, overall=68.46, db=68.46, METLIN ID=58642, HMP ID=HMDB07007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CPA(18:2(9Z,12Z)/0:0)","Ionization mode":"+","Mass":"433.2611","Retention Time":"6.232","Score":"68.46","KEGG ID":"","MS1 Composite Spectrum":"(434.2684, 10666.0)(435.2713, 1710.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H37 O6 P","Frequency":"1","HMP ID":"HMDB07007","LMP ID":""},{"Metabolite":"Creatinol-O-Phosphate","Annotations":"Creatinol-O-Phosphate [ C4 H12 N3 O4 P, overall=55.30, db=55.30, CAS ID=6903-79-3, METLIN ID=73577 ]","CAS Number":"6903-79-3","ChEBI ID":"","Compound Name":"Creatinol-O-Phosphate","Ionization mode":"+","Mass":"214.085","Retention Time":"3.069","Score":"55.3","KEGG ID":"","MS1 Composite Spectrum":"(215.0923, 13945.25)(216.0939, 2099.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H12 N3 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Creatinol-O-Phosphate +3.33","Annotations":"Creatinol-O-Phosphate [ C4 H12 N3 O4 P, overall=52.95, db=52.95, CAS ID=6903-79-3, METLIN ID=73577 ]","CAS Number":"6903-79-3","ChEBI ID":"","Compound Name":"Creatinol-O-Phosphate +3.33","Ionization mode":"+","Mass":"214.0847","Retention Time":"3.33","Score":"52.95","KEGG ID":"","MS1 Composite Spectrum":"(197.0814, 11361.67)(198.0848, 1681.04)(215.092, 20668.26)(216.0957, 2988.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H12 N3 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Crenatine A -7.335","Annotations":"Crenatine A [ C34 H40 N4 O4, overall=74.37, db=74.37, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ]","CAS Number":"52801-20-4","ChEBI ID":"","Compound Name":"Crenatine A -7.335","Ionization mode":"-","Mass":"568.3046","Retention Time":"7.335","Score":"74.37","KEGG ID":"C10002","MS1 Composite Spectrum":"(567.2974, 4481.12)(568.3, 1753.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H40 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Crossbyanol A","Annotations":"Crossbyanol A [ C31 H17 Br7 O5, overall=46.01, db=46.01, METLIN ID=65377 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Crossbyanol A","Ionization mode":"+","Mass":"1038.5587","Retention Time":"9.081","Score":"46.01","KEGG ID":"","MS1 Composite Spectrum":"(1039.566, 3095.8)(1040.568, 2341.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H17 Br7 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Crotanecine +1.107","Annotations":"Crotanecine [ C8 H13 N O3, overall=47.02, db=47.02, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ]","CAS Number":"5096-50-4","ChEBI ID":"","Compound Name":"Crotanecine +1.107","Ionization mode":"+","Mass":"171.0898","Retention Time":"1.107","Score":"47.02","KEGG ID":"C10284","MS1 Composite Spectrum":"(172.0963, 3128.67)(189.1237, 18700.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Crotanecine +3.196","Annotations":"Crotanecine [ C8 H13 N O3, overall=47.61, db=47.61, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ]","CAS Number":"5096-50-4","ChEBI ID":"","Compound Name":"Crotanecine +3.196","Ionization mode":"+","Mass":"171.0896","Retention Time":"3.196","Score":"47.61","KEGG ID":"C10284","MS1 Composite Spectrum":"(172.0969, 1363.47)(189.1234, 9491.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cucurbitacin D","Annotations":"Cucurbitacin D [ C30 H44 O7, overall=72.11, db=72.11, Lipid ID=LMST01010106, KEGG ID=C08796, METLIN ID=41669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cucurbitacin D","Ionization mode":"-","Mass":"516.31","Retention Time":"8.945","Score":"72.11","KEGG ID":"C08796","MS1 Composite Spectrum":"(515.3027, 2462.14)(516.3056, 907.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O7","Frequency":"1","HMP ID":"","LMP ID":"LMST01010106"},{"Metabolite":"Cucurbitacin D -9.012","Annotations":"Cucurbitacin D [ C30 H44 O7, overall=71.49, db=71.49, Lipid ID=LMST01010106, KEGG ID=C08796, METLIN ID=41669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cucurbitacin D -9.012","Ionization mode":"-","Mass":"516.3097","Retention Time":"9.012","Score":"71.49","KEGG ID":"C08796","MS1 Composite Spectrum":"(515.3025, 2594.48)(516.3047, 984.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O7","Frequency":"1","HMP ID":"","LMP ID":"LMST01010106"},{"Metabolite":"Cucurbitacin F","Annotations":"Cucurbitacin F [ C30 H46 O7, overall=66.35, db=66.35, Lipid ID=LMST01010108, KEGG ID=C08798, METLIN ID=41671 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cucurbitacin F","Ionization mode":"-","Mass":"518.3223","Retention Time":"8.868","Score":"66.35","KEGG ID":"C08798","MS1 Composite Spectrum":"(517.315, 4353.88)(518.3171, 1433.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H46 O7","Frequency":"1","HMP ID":"","LMP ID":"LMST01010108"},{"Metabolite":"Cyanotriphenylborate +3.352","Annotations":"Cyanotriphenylborate [ C19 H15 B N, overall=40.89, db=40.89, CAS ID=14568-16-2, KEGG ID=C13721, METLIN ID=69659 ]","CAS Number":"14568-16-2","ChEBI ID":"","Compound Name":"Cyanotriphenylborate +3.352","Ionization mode":"+","Mass":"249.1017","Retention Time":"3.352","Score":"40.89","KEGG ID":"C13721","MS1 Composite Spectrum":"(250.1103, 2966.59)(267.1353, 9183.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H15 B N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cybutryne","Annotations":"Cybutryne [ C11 H19 N5 S, overall=58.16, db=58.16, CAS ID=28159-98-0, KEGG ID=C10927, METLIN ID=68695 ]","CAS Number":"28159-98-0","ChEBI ID":"","Compound Name":"Cybutryne","Ionization mode":"+","Mass":"275.1189","Retention Time":"3.137","Score":"58.16","KEGG ID":"C10927","MS1 Composite Spectrum":"(276.1262, 7864.74)(277.1281, 2586.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclamin +9.122","Annotations":"Cyclamin [ C58 H94 O27, overall=62.30, db=62.30, CAS ID=23643-76-7, KEGG ID=C08938, METLIN ID=67286 ]","CAS Number":"23643-76-7","ChEBI ID":"","Compound Name":"Cyclamin +9.122","Ionization mode":"+","Mass":"1222.5972","Retention Time":"9.122","Score":"62.3","KEGG ID":"C08938","MS1 Composite Spectrum":"(1223.6044, 7198.33)(1224.6078, 5674.75)(1225.6158, 8841.02)(1226.6217, 5621.85)(1227.6289, 4065.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H94 O27","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cycleanine +8.24","Annotations":"Cycleanine [ C38 H42 N2 O6, overall=56.27, db=56.27, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ]","CAS Number":"518-94-5","ChEBI ID":"","Compound Name":"Cycleanine +8.24","Ionization mode":"+","Mass":"622.3006","Retention Time":"8.24","Score":"56.27","KEGG ID":"C17387","MS1 Composite Spectrum":"(645.2894, 1547.88)(623.3079, 11786.53)(624.3116, 4534.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H42 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione","Annotations":"Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione [ C27 H40 O7, overall=50.41, db=50.41, KEGG ID=C14990, METLIN ID=70487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione","Ionization mode":"+","Mass":"476.2757","Retention Time":"5.611","Score":"50.41","KEGG ID":"C14990","MS1 Composite Spectrum":"(477.283, 2871.37)(478.2823, 1068.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H40 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclizine","Annotations":"Cyclizine [ C18 H22 N2, overall=47.22, db=47.22, CAS ID=82-92-8, KEGG ID=C06930, METLIN ID=44219 ]","CAS Number":"82-92-8","ChEBI ID":"","Compound Name":"Cyclizine","Ionization mode":"+","Mass":"288.1598","Retention Time":"5.678","Score":"47.22","KEGG ID":"C06930","MS1 Composite Spectrum":"(289.1672, 6020.85)(577.3258, 1586.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cycloheximide +4.036","Annotations":"Cycloheximide [ C15 H23 N O4, overall=46.87, db=46.87, CAS ID=66-81-9, KEGG ID=C06685, METLIN ID=66493 ]","CAS Number":"66-81-9","ChEBI ID":"","Compound Name":"Cycloheximide +4.036","Ionization mode":"+","Mass":"281.165","Retention Time":"4.036","Score":"46.87","KEGG ID":"C06685","MS1 Composite Spectrum":"(304.1546, 4188.51)(305.1525, 1941.21)(282.1701, 1419.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclohexylsulfamate","Annotations":"Cyclohexylsulfamate [ C6 H13 N O3 S, overall=47.60, db=47.60, CAS ID=100-88-9, KEGG ID=C02824, METLIN ID=65844 ]","CAS Number":"100-88-9","ChEBI ID":"","Compound Name":"Cyclohexylsulfamate","Ionization mode":"+","Mass":"196.0889","Retention Time":"1.119","Score":"47.6","KEGG ID":"C02824","MS1 Composite Spectrum":"(197.0955, 3235.02)(393.1889, 1266.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclohexylsulfamate +1.402","Annotations":"Cyclohexylsulfamate [ C6 H13 N O3 S, overall=44.04, db=44.04, CAS ID=100-88-9, KEGG ID=C02824, METLIN ID=65844 ]","CAS Number":"100-88-9","ChEBI ID":"","Compound Name":"Cyclohexylsulfamate +1.402","Ionization mode":"+","Mass":"196.0884","Retention Time":"1.402","Score":"44.04","KEGG ID":"C02824","MS1 Composite Spectrum":"(197.0946, 2147.54)(393.1882, 1395.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclohexylsulfamate -5.676","Annotations":"Cyclohexylsulfamate [ C6 H13 N O3 S, overall=53.94, db=53.94, CAS ID=100-88-9, KEGG ID=C02824, METLIN ID=65844 ]","CAS Number":"100-88-9","ChEBI ID":"","Compound Name":"Cyclohexylsulfamate -5.676","Ionization mode":"-","Mass":"239.0843","Retention Time":"5.676","Score":"53.94","KEGG ID":"C02824","MS1 Composite Spectrum":"(477.16, 981.1)(238.0771, 4141.09)(239.0768, 725.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cycluron +1.63","Annotations":"Cycluron [ C11 H22 N2 O, overall=84.45, db=84.45, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ]","CAS Number":"2163-69-1","ChEBI ID":"","Compound Name":"Cycluron +1.63","Ionization mode":"+","Mass":"215.2004","Retention Time":"1.63","Score":"84.45","KEGG ID":"C19109","MS1 Composite Spectrum":"(216.2077, 34475.99)(217.2104, 5253.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cycluron +1.633","Annotations":"Cycluron [ C11 H22 N2 O, overall=95.56, db=95.56, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ]","CAS Number":"2163-69-1","ChEBI ID":"","Compound Name":"Cycluron +1.633","Ionization mode":"+","Mass":"198.1742","Retention Time":"1.633","Score":"95.56","KEGG ID":"C19109","MS1 Composite Spectrum":"(199.1814, 2522.46)(216.208, 234560.4)(217.2109, 30488.97)(218.214, 2834.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cycluron +3.003","Annotations":"Cycluron [ C11 H22 N2 O, overall=81.18, db=81.18, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ]","CAS Number":"2163-69-1","ChEBI ID":"","Compound Name":"Cycluron +3.003","Ionization mode":"+","Mass":"215.2004","Retention Time":"3.003","Score":"81.18","KEGG ID":"C19109","MS1 Composite Spectrum":"(216.2077, 11497.52)(217.2103, 1993.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cymarin -7.415","Annotations":"Cymarin [ C30 H44 O9, overall=61.67, db=61.67, CAS ID=508-77-0, KEGG ID=C08859, METLIN ID=43835 ]","CAS Number":"508-77-0","ChEBI ID":"","Compound Name":"Cymarin -7.415","Ionization mode":"-","Mass":"608.3194","Retention Time":"7.415","Score":"61.67","KEGG ID":"C08859","MS1 Composite Spectrum":"(607.3121, 4464.91)(608.3149, 2319.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester +5.223","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=52.52, db=52.52, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester +5.223","Ionization mode":"+","Mass":"210.1247","Retention Time":"5.223","Score":"52.52","KEGG ID":"","MS1 Composite Spectrum":"(211.132, 4710.73)(212.1345, 1906.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester +6.069","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=68.11, db=68.11, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester +6.069","Ionization mode":"+","Mass":"210.1261","Retention Time":"6.069","Score":"68.11","KEGG ID":"","MS1 Composite Spectrum":"(228.1604, 3976.34)(421.2592, 10600.82)(422.2632, 1747.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester +7.562","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=68.37, db=68.37, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester +7.562","Ionization mode":"+","Mass":"210.1258","Retention Time":"7.562","Score":"68.37","KEGG ID":"","MS1 Composite Spectrum":"(211.133, 7627.68)(212.1368, 1838.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cymoxanil","Annotations":"Cymoxanil [ C7 H10 N4 O3, overall=46.96, db=46.96, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ]","CAS Number":"57966-95-7","ChEBI ID":"","Compound Name":"Cymoxanil","Ionization mode":"+","Mass":"176.0933","Retention Time":"1.403","Score":"46.96","KEGG ID":"C18498","MS1 Composite Spectrum":"(199.0822, 6269.48)(375.1774, 3721.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cymoxanil +3.331","Annotations":"Cymoxanil [ C7 H10 N4 O3, overall=41.37, db=41.37, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ]","CAS Number":"57966-95-7","ChEBI ID":"","Compound Name":"Cymoxanil +3.331","Ionization mode":"+","Mass":"198.0745","Retention Time":"3.331","Score":"41.37","KEGG ID":"C18498","MS1 Composite Spectrum":"(199.0814, 1909.47)(397.1572, 1402.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cynometrine","Annotations":"Cynometrine [ C16 H19 N3 O2, overall=66.32, db=66.32, CAS ID=50656-83-2, KEGG ID=C10587, METLIN ID=68408 ]","CAS Number":"50656-83-2","ChEBI ID":"","Compound Name":"Cynometrine","Ionization mode":"+","Mass":"307.127","Retention Time":"3.396","Score":"66.32","KEGG ID":"C10587","MS1 Composite Spectrum":"(308.1343, 23758.48)(309.1391, 4387.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyometrinil","Annotations":"Cyometrinil [ C10 H7 N3 O, overall=37.45, db=37.45, CAS ID=78370-21-5, KEGG ID=C19117, METLIN ID=72859 ]","CAS Number":"78370-21-5","ChEBI ID":"","Compound Name":"Cyometrinil","Ionization mode":"+","Mass":"185.0574","Retention Time":"4.006","Score":"37.45","KEGG ID":"C19117","MS1 Composite Spectrum":"(186.0647, 10459.55)(371.1219, 2030.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Ala Val","Annotations":"Cys Ala Val [ C11 H21 N3 O4 S, overall=63.46, db=63.46, METLIN ID=18268 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Ala Val","Ionization mode":"+","Mass":"309.135","Retention Time":"3.579","Score":"63.46","KEGG ID":"","MS1 Composite Spectrum":"(292.1317, 12713.4)(293.137, 2871.32)(294.1294, 5325.34)(295.1322, 384.95)(310.1434, 1152.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Ala Val +3.575","Annotations":"Cys Ala Val [ C11 H21 N3 O4 S, overall=61.99, db=61.99, METLIN ID=18268 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Ala Val +3.575","Ionization mode":"+","Mass":"291.1247","Retention Time":"3.575","Score":"61.99","KEGG ID":"","MS1 Composite Spectrum":"(292.1319, 17927.78)(293.1381, 3852.99)(294.1317, 7211.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Cys Trp","Annotations":"Cys Cys Trp [ C17 H22 N4 O4 S2, overall=62.67, db=62.67, METLIN ID=23329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Cys Trp","Ionization mode":"+","Mass":"427.1341","Retention Time":"3.139","Score":"62.67","KEGG ID":"","MS1 Composite Spectrum":"(428.1414, 20363.94)(429.1459, 4426.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Gly Asn","Annotations":"Cys Gly Asn [ C9 H16 N4 O5 S, overall=62.84, db=62.84, METLIN ID=20622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Gly Asn","Ionization mode":"-","Mass":"292.0829","Retention Time":"0.96","Score":"62.84","KEGG ID":"","MS1 Composite Spectrum":"(291.0757, 5520.18)(292.0794, 1104.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys His Gly","Annotations":"Cys His Gly [ C11 H17 N5 O4 S, overall=68.17, db=68.17, METLIN ID=22626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys His Gly","Ionization mode":"-","Mass":"315.1032","Retention Time":"5.948","Score":"68.17","KEGG ID":"","MS1 Composite Spectrum":"(314.0959, 11446.37)(315.1002, 1730.77)(316.0953, 956.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N5 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Lys His -4.942","Annotations":"Cys Lys His [ C15 H26 N6 O4 S, overall=36.26, db=36.26, METLIN ID=22280 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Lys His -4.942","Ionization mode":"-","Mass":"386.175","Retention Time":"4.942","Score":"36.26","KEGG ID":"","MS1 Composite Spectrum":"(385.1664, 975.07)(431.174, 1970.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Lys His -6.286","Annotations":"Cys Lys His [ C15 H26 N6 O4 S, overall=43.50, db=43.50, METLIN ID=22280 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Lys His -6.286","Ionization mode":"-","Mass":"386.175","Retention Time":"6.286","Score":"43.5","KEGG ID":"","MS1 Composite Spectrum":"(385.1676, 2086.67)(445.1891, 1337.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Phe Ala","Annotations":"Cys Phe Ala [ C15 H21 N3 O4 S, overall=67.76, db=67.76, METLIN ID=19538 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Phe Ala","Ionization mode":"+","Mass":"356.1528","Retention Time":"3.372","Score":"67.76","KEGG ID":"","MS1 Composite Spectrum":"(357.1601, 5097.67)(358.1631, 1220.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Phe Ile +1.07","Annotations":"Cys Phe Ile [ C18 H27 N3 O4 S, overall=64.68, db=64.68, METLIN ID=17559 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Phe Ile +1.07","Ionization mode":"+","Mass":"403.1528","Retention Time":"1.07","Score":"64.68","KEGG ID":"","MS1 Composite Spectrum":"(404.16, 6886.73)(405.1689, 1532.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Ser Ser","Annotations":"Cys Ser Ser [ C9 H17 N3 O6 S, overall=60.50, db=60.50, METLIN ID=18606 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Ser Ser","Ionization mode":"+","Mass":"312.1102","Retention Time":"3.163","Score":"60.5","KEGG ID":"","MS1 Composite Spectrum":"(313.1175, 3701.19)(314.1276, 676.18)(315.1083, 670.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Thr Met","Annotations":"Cys Thr Met [ C12 H23 N3 O5 S2, overall=84.24, db=84.24, METLIN ID=22271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Thr Met","Ionization mode":"+","Mass":"375.089","Retention Time":"4.469","Score":"84.24","KEGG ID":"","MS1 Composite Spectrum":"(376.0963, 23489.0)(377.0991, 4236.59)(378.1017, 1442.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O5 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Trp Ala","Annotations":"Cys Trp Ala [ C17 H22 N4 O4 S, overall=37.60, db=37.60, METLIN ID=22431 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Trp Ala","Ionization mode":"+","Mass":"189.0669","Retention Time":"6.662","Score":"37.6","KEGG ID":"","MS1 Composite Spectrum":"(207.1005, 1782.66)(396.168, 1787.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cytosine +1.022","Annotations":"Cytosine [ C4 H5 N3 O, overall=46.31, db=46.31, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ]","CAS Number":"71-30-7","ChEBI ID":"","Compound Name":"Cytosine +1.022","Ionization mode":"+","Mass":"129.0539","Retention Time":"1.022","Score":"46.31","KEGG ID":"C00380","MS1 Composite Spectrum":"(112.0501, 5169.16)(130.0624, 1832.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N3 O","Frequency":"1","HMP ID":"HMDB00630","LMP ID":""},{"Metabolite":"D-(+)-Neopterin","Annotations":"D-(+)-Neopterin [ C9 H11 N5 O4, overall=49.06, db=49.06, CAS ID=2009-64-5, KEGG ID=C05926, METLIN ID=43211 ]","CAS Number":"2009-64-5","ChEBI ID":"","Compound Name":"D-(+)-Neopterin","Ionization mode":"+","Mass":"270.1095","Retention Time":"5.264","Score":"49.06","KEGG ID":"C05926","MS1 Composite Spectrum":"(271.1167, 5038.04)(272.1149, 1843.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-(+)-Neopterin -1.386","Annotations":"D-(+)-Neopterin [ C9 H11 N5 O4, overall=53.87, db=53.87, CAS ID=2009-64-5, KEGG ID=C05926, METLIN ID=43211 ]","CAS Number":"2009-64-5","ChEBI ID":"","Compound Name":"D-(+)-Neopterin -1.386","Ionization mode":"-","Mass":"253.0811","Retention Time":"1.386","Score":"53.87","KEGG ID":"C05926","MS1 Composite Spectrum":"(252.0738, 4215.53)(253.0811, 1003.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-(+)-Neopterin -7.167","Annotations":"D-(+)-Neopterin [ C9 H11 N5 O4, overall=81.82, db=81.82, CAS ID=2009-64-5, KEGG ID=C05926, METLIN ID=43211 ]","CAS Number":"2009-64-5","ChEBI ID":"","Compound Name":"D-(+)-Neopterin -7.167","Ionization mode":"-","Mass":"253.0801","Retention Time":"7.167","Score":"81.82","KEGG ID":"C05926","MS1 Composite Spectrum":"(252.0728, 31683.0)(253.076, 4275.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DAHP","Annotations":"DAHP [ C4 H6 N4 O, overall=44.74, db=44.74, CAS ID=56-06-4, METLIN ID=6500, HMP ID=HMDB02128 ]","CAS Number":"56-06-4","ChEBI ID":"","Compound Name":"DAHP","Ionization mode":"-","Mass":"186.0752","Retention Time":"1.392","Score":"44.74","KEGG ID":"","MS1 Composite Spectrum":"(371.1479, 545.72)(185.0678, 6099.23)(186.0749, 1209.44)(187.0666, 2839.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N4 O","Frequency":"1","HMP ID":"HMDB02128","LMP ID":""},{"Metabolite":"Dalpalatin","Annotations":"Dalpalatin [ C18 H14 O8, overall=78.86, db=78.86, Lipid ID=LMPK12050424, METLIN ID=47928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dalpalatin","Ionization mode":"-","Mass":"358.0676","Retention Time":"4.885","Score":"78.86","KEGG ID":"","MS1 Composite Spectrum":"(357.0603, 3545.82)(358.0647, 740.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050424"},{"Metabolite":"DAPT","Annotations":"DAPT [ C23 H26 F2 N2 O4, overall=69.09, db=69.09, CAS ID=208255-80-5, METLIN ID=64803 ]","CAS Number":"208255-80-5","ChEBI ID":"","Compound Name":"DAPT","Ionization mode":"-","Mass":"432.1882","Retention Time":"3.298","Score":"69.09","KEGG ID":"","MS1 Composite Spectrum":"(431.1809, 6904.39)(432.1832, 2157.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 F2 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Darlingine +1.395","Annotations":"Darlingine [ C13 H17 N O2, overall=14.20, db=14.20, CAS ID=58471-10-6, KEGG ID=C10857, METLIN ID=68635 ]","CAS Number":"58471-10-6","ChEBI ID":"","Compound Name":"Darlingine +1.395","Ionization mode":"+","Mass":"219.1229","Retention Time":"1.395","Score":"14.2","KEGG ID":"C10857","MS1 Composite Spectrum":"(242.1116, 5766.18)(237.158, 2505.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Darlingine +3.849","Annotations":"Darlingine [ C13 H17 N O2, overall=39.97, db=39.97, CAS ID=58471-10-6, KEGG ID=C10857, METLIN ID=68635 ]","CAS Number":"58471-10-6","ChEBI ID":"","Compound Name":"Darlingine +3.849","Ionization mode":"+","Mass":"219.1246","Retention Time":"3.849","Score":"39.97","KEGG ID":"C10857","MS1 Composite Spectrum":"(242.1138, 3332.42)(237.1589, 1358.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dauricine","Annotations":"Dauricine [ C38 H44 N2 O6, overall=57.27, db=57.27, CAS ID=524-17-4, KEGG ID=C09419, METLIN ID=67681 ]","CAS Number":"524-17-4","ChEBI ID":"","Compound Name":"Dauricine","Ionization mode":"+","Mass":"624.3152","Retention Time":"6.678","Score":"57.27","KEGG ID":"C09419","MS1 Composite Spectrum":"(625.3225, 2839.55)(626.3266, 1620.36)(627.3384, 1745.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H44 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dauricine +8.084","Annotations":"Dauricine [ C38 H44 N2 O6, overall=36.52, db=36.52, CAS ID=524-17-4, KEGG ID=C09419, METLIN ID=67681 ]","CAS Number":"524-17-4","ChEBI ID":"","Compound Name":"Dauricine +8.084","Ionization mode":"+","Mass":"624.3156","Retention Time":"8.084","Score":"36.52","KEGG ID":"C09419","MS1 Composite Spectrum":"(625.3229, 5126.82)(626.3253, 3150.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H44 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dauricine +8.43","Annotations":"Dauricine [ C38 H44 N2 O6, overall=43.92, db=43.92, CAS ID=524-17-4, KEGG ID=C09419, METLIN ID=67681 ]","CAS Number":"524-17-4","ChEBI ID":"","Compound Name":"Dauricine +8.43","Ionization mode":"+","Mass":"624.3152","Retention Time":"8.43","Score":"43.92","KEGG ID":"C09419","MS1 Composite Spectrum":"(625.3225, 4691.29)(626.3263, 2281.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H44 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Davidigenin","Annotations":"Davidigenin [ C15 H14 O4, overall=47.22, db=47.22, Lipid ID=LMPK12120452, KEGG ID=C09618, METLIN ID=52255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Davidigenin","Ionization mode":"+","Mass":"276.1001","Retention Time":"0.972","Score":"47.22","KEGG ID":"C09618","MS1 Composite Spectrum":"(259.0968, 5240.38)(277.1074, 1777.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120452"},{"Metabolite":"Davidigenin -7.777","Annotations":"Davidigenin [ C15 H14 O4, overall=83.33, db=83.33, Lipid ID=LMPK12120452, KEGG ID=C09618, METLIN ID=52255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Davidigenin -7.777","Ionization mode":"-","Mass":"258.0889","Retention Time":"7.777","Score":"83.33","KEGG ID":"C09618","MS1 Composite Spectrum":"(257.0816, 6134.51)(258.085, 1201.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120452"},{"Metabolite":"d-Dethiobiotin +2.931","Annotations":"d-Dethiobiotin [ C10 H18 N2 O3, overall=83.05, db=83.05, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ]","CAS Number":"533-48-2","ChEBI ID":"","Compound Name":"d-Dethiobiotin +2.931","Ionization mode":"+","Mass":"214.1324","Retention Time":"2.931","Score":"83.05","KEGG ID":"C01909","MS1 Composite Spectrum":"(215.1397, 9600.98)(216.1425, 1400.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"1","HMP ID":"HMDB03581","LMP ID":""},{"Metabolite":"d-Dethiobiotin +3.954","Annotations":"d-Dethiobiotin [ C10 H18 N2 O3, overall=47.96, db=47.96, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ]","CAS Number":"533-48-2","ChEBI ID":"","Compound Name":"d-Dethiobiotin +3.954","Ionization mode":"+","Mass":"214.1324","Retention Time":"3.954","Score":"47.96","KEGG ID":"C01909","MS1 Composite Spectrum":"(215.1396, 5857.05)(216.1344, 1566.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"1","HMP ID":"HMDB03581","LMP ID":""},{"Metabolite":"Deaminohydroxyblasticidin S","Annotations":"Deaminohydroxyblasticidin S [ C17 H25 N7 O6, overall=51.75, db=51.75, KEGG ID=C03860, METLIN ID=66067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deaminohydroxyblasticidin S","Ionization mode":"+","Mass":"423.1832","Retention Time":"5.9","Score":"51.75","KEGG ID":"C03860","MS1 Composite Spectrum":"(424.1905, 5449.52)(425.1931, 1610.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N7 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin -7.816","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=68.68, db=68.68, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin -7.816","Ionization mode":"-","Mass":"638.3299","Retention Time":"7.816","Score":"68.68","KEGG ID":"C05148","MS1 Composite Spectrum":"(637.3226, 4608.68)(638.3258, 1948.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Decanoyl m-Nitroaniline +4.687","Annotations":"Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=74.45, db=74.45, CAS ID=72298-61-4, METLIN ID=64925 ]","CAS Number":"72298-61-4","ChEBI ID":"","Compound Name":"Decanoyl m-Nitroaniline +4.687","Ionization mode":"+","Mass":"309.2052","Retention Time":"4.687","Score":"74.45","KEGG ID":"","MS1 Composite Spectrum":"(310.2125, 6821.22)(311.2147, 1803.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Decanoyl m-Nitroaniline +5.045","Annotations":"Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=47.62, db=47.62, CAS ID=72298-61-4, METLIN ID=64925 ]","CAS Number":"72298-61-4","ChEBI ID":"","Compound Name":"Decanoyl m-Nitroaniline +5.045","Ionization mode":"+","Mass":"292.1788","Retention Time":"5.045","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(315.1685, 1229.38)(293.186, 2860.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"decoquinate","Annotations":"decoquinate [ C24 H35 N O5, overall=61.92, db=61.92, CAS ID=18507-89-6, METLIN ID=3973 ]","CAS Number":"18507-89-6","ChEBI ID":"","Compound Name":"decoquinate","Ionization mode":"+","Mass":"439.2356","Retention Time":"7.323","Score":"61.92","KEGG ID":"","MS1 Composite Spectrum":"(440.2429, 7590.95)(441.2381, 2736.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside -6.619","Annotations":"Decoside [ C30 H42 O9, overall=59.16, db=59.16, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside -6.619","Ionization mode":"-","Mass":"606.3046","Retention Time":"6.619","Score":"59.16","KEGG ID":"C08860","MS1 Composite Spectrum":"(605.2973, 1535.73)(606.3006, 1050.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside -6.717","Annotations":"Decoside [ C30 H42 O9, overall=61.98, db=61.98, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside -6.717","Ionization mode":"-","Mass":"546.2841","Retention Time":"6.717","Score":"61.98","KEGG ID":"C08860","MS1 Composite Spectrum":"(545.2768, 1945.05)(546.2786, 909.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside -8.338","Annotations":"Decoside [ C30 H42 O9, overall=47.27, db=47.27, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside -8.338","Ionization mode":"-","Mass":"592.292","Retention Time":"8.338","Score":"47.27","KEGG ID":"C08860","MS1 Composite Spectrum":"(591.2847, 2378.91)(592.288, 1071.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deethylatrazine","Annotations":"Deethylatrazine [ C6 H10 Cl N5, overall=44.63, db=44.63, CAS ID=6190-65-4, KEGG ID=C06559, METLIN ID=66434 ]","CAS Number":"6190-65-4","ChEBI ID":"","Compound Name":"Deethylatrazine","Ionization mode":"-","Mass":"233.0668","Retention Time":"4.548","Score":"44.63","KEGG ID":"C06559","MS1 Composite Spectrum":"(465.1236, 562.61)(232.0599, 1893.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 Cl N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deethylatrazine -4.721","Annotations":"Deethylatrazine [ C6 H10 Cl N5, overall=39.96, db=39.96, CAS ID=6190-65-4, KEGG ID=C06559, METLIN ID=66434 ]","CAS Number":"6190-65-4","ChEBI ID":"","Compound Name":"Deethylatrazine -4.721","Ionization mode":"-","Mass":"233.0664","Retention Time":"4.721","Score":"39.96","KEGG ID":"C06559","MS1 Composite Spectrum":"(465.1249, 960.49)(232.0594, 2834.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 Cl N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deethylatrazine -4.951","Annotations":"Deethylatrazine [ C6 H10 Cl N5, overall=41.03, db=41.03, CAS ID=6190-65-4, KEGG ID=C06559, METLIN ID=66434 ]","CAS Number":"6190-65-4","ChEBI ID":"","Compound Name":"Deethylatrazine -4.951","Ionization mode":"-","Mass":"233.0665","Retention Time":"4.951","Score":"41.03","KEGG ID":"C06559","MS1 Composite Spectrum":"(465.1249, 1263.65)(232.0595, 2868.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 Cl N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydroandrosterone","Annotations":"Dehydroandrosterone [ C19 H28 O2, overall=47.48, db=47.48, Lipid ID=LMST02020103, METLIN ID=57833 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydroandrosterone","Ionization mode":"+","Mass":"266.2257","Retention Time":"11.814","Score":"47.48","KEGG ID":"","MS1 Composite Spectrum":"(289.2164, 2553.39)(267.2302, 1851.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST02020103"},{"Metabolite":"Dehydrocycloxanthohumol hydrate","Annotations":"Dehydrocycloxanthohumol hydrate [ C21 H22 O6, overall=60.18, db=60.18, Lipid ID=LMPK12120299, METLIN ID=52102 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydrocycloxanthohumol hydrate","Ionization mode":"+","Mass":"370.1412","Retention Time":"1.627","Score":"60.18","KEGG ID":"","MS1 Composite Spectrum":"(371.1485, 5316.96)(372.1547, 1930.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120299"},{"Metabolite":"Dehydrodolineone","Annotations":"Dehydrodolineone [ C19 H10 O6, overall=44.90, db=44.90, Lipid ID=LMPK12060060, METLIN ID=48071 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydrodolineone","Ionization mode":"-","Mass":"288.0448","Retention Time":"0.962","Score":"44.9","KEGG ID":"","MS1 Composite Spectrum":"(287.0395, 3929.24)(333.0414, 4013.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H10 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060060"},{"Metabolite":"Dehydrofalcarinol","Annotations":"Dehydrofalcarinol [ C17 H22 O, overall=99.76, db=99.76, KEGG ID=C17716, METLIN ID=71874 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydrofalcarinol","Ionization mode":"+","Mass":"259.1937","Retention Time":"6.618","Score":"99.76","KEGG ID":"C17716","MS1 Composite Spectrum":"(260.201, 148200.34)(261.2041, 28130.36)(262.2074, 3804.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydrofalcarinone","Annotations":"Dehydrofalcarinone [ C17 H20 O, overall=72.39, db=72.39, CAS ID=4117-05-9, KEGG ID=C08445, METLIN ID=66981 ]","CAS Number":"5/9/4117","ChEBI ID":"","Compound Name":"Dehydrofalcarinone","Ionization mode":"+","Mass":"262.1325","Retention Time":"3.774","Score":"72.39","KEGG ID":"C08445","MS1 Composite Spectrum":"(263.1397, 5753.16)(264.1433, 1519.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydroisoandrosterone 3-glucuronide","Annotations":"Dehydroisoandrosterone 3-glucuronide [ C25 H36 O8, overall=62.51, db=62.51, KEGG ID=C03033, METLIN ID=61649, HMP ID=HMDB10327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydroisoandrosterone 3-glucuronide","Ionization mode":"-","Mass":"464.2406","Retention Time":"8.288","Score":"62.51","KEGG ID":"C03033","MS1 Composite Spectrum":"(463.2333, 2327.96)(464.2353, 952.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O8","Frequency":"1","HMP ID":"HMDB10327","LMP ID":""},{"Metabolite":"Dehydrongaione","Annotations":"Dehydrongaione [ C15 H20 O3, overall=58.28, db=58.28, CAS ID=41059-84-1, KEGG ID=C09660, METLIN ID=67868 ]","CAS Number":"41059-84-1","ChEBI ID":"","Compound Name":"Dehydrongaione","Ionization mode":"+","Mass":"270.1223","Retention Time":"3.216","Score":"58.28","KEGG ID":"C09660","MS1 Composite Spectrum":"(271.1296, 4878.17)(272.1342, 1720.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydronimodipine","Annotations":"Dehydronimodipine [ C21 H24 N2 O7, overall=69.07, db=69.07, CAS ID=85677-93-6, METLIN ID=1543 ]","CAS Number":"85677-93-6","ChEBI ID":"","Compound Name":"Dehydronimodipine","Ionization mode":"+","Mass":"433.1852","Retention Time":"3.445","Score":"69.07","KEGG ID":"","MS1 Composite Spectrum":"(434.1925, 6383.2)(435.197, 2111.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydrotoxicarol","Annotations":"Dehydrotoxicarol [ C23 H20 O7, overall=79.86, db=79.86, Lipid ID=LMPK12060069, METLIN ID=48078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydrotoxicarol","Ionization mode":"-","Mass":"408.12","Retention Time":"7.484","Score":"79.86","KEGG ID":"","MS1 Composite Spectrum":"(407.1127, 3004.5)(408.1168, 672.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H20 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060069"},{"Metabolite":"Deidaclin","Annotations":"Deidaclin [ C12 H17 N O6, overall=51.02, db=51.02, CAS ID=88824-26-4, KEGG ID=C08329, METLIN ID=66908 ]","CAS Number":"88824-26-4","ChEBI ID":"","Compound Name":"Deidaclin","Ionization mode":"+","Mass":"271.1079","Retention Time":"0.933","Score":"51.02","KEGG ID":"C08329","MS1 Composite Spectrum":"(272.1159, 4173.83)(289.1413, 9062.03)(290.1369, 3136.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deisopropylhydroxyatrazine","Annotations":"Deisopropylhydroxyatrazine [ C5 H9 N5 O, overall=39.28, db=39.28, CAS ID=7313-54-4, KEGG ID=C06557, METLIN ID=66432 ]","CAS Number":"7313-54-4","ChEBI ID":"","Compound Name":"Deisopropylhydroxyatrazine","Ionization mode":"+","Mass":"166.0732","Retention Time":"0.998","Score":"39.28","KEGG ID":"C06557","MS1 Composite Spectrum":"(167.0816, 3338.5)(333.1519, 3498.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Delcorine","Annotations":"Delcorine [ C26 H41 N O7, overall=50.12, db=50.12, CAS ID=52358-55-1, KEGG ID=C08675, METLIN ID=67110 ]","CAS Number":"52358-55-1","ChEBI ID":"","Compound Name":"Delcorine","Ionization mode":"+","Mass":"501.2736","Retention Time":"6.198","Score":"50.12","KEGG ID":"C08675","MS1 Composite Spectrum":"(502.2808, 2777.08)(503.2765, 1492.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Delphinidin 3-(2''-galloylgalactoside)","Annotations":"Delphinidin 3-(2''-galloylgalactoside) [ C28 H25 O16, overall=45.23, db=45.23, Lipid ID=LMPK12010265, METLIN ID=47032 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Delphinidin 3-(2''-galloylgalactoside)","Ionization mode":"-","Mass":"558.1048","Retention Time":"5.603","Score":"45.23","KEGG ID":"","MS1 Composite Spectrum":"(557.1025, 897.22)(617.117, 2703.11)(618.1207, 1424.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H25 O16","Frequency":"1","HMP ID":"","LMP ID":"LMPK12010265"},{"Metabolite":"Demethylazelastine","Annotations":"Demethylazelastine [ C21 H22 Cl N3 O, overall=46.95, db=46.95, CAS ID=47491-38-3, METLIN ID=1204 ]","CAS Number":"47491-38-3","ChEBI ID":"","Compound Name":"Demethylazelastine","Ionization mode":"+","Mass":"367.1462","Retention Time":"1.007","Score":"46.95","KEGG ID":"","MS1 Composite Spectrum":"(390.1365, 1701.74)(368.1529, 2727.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxy-5-methylcytidylate","Annotations":"Deoxy-5-methylcytidylate [ C10 H16 N3 O7 P, overall=43.72, db=43.72, KEGG ID=C03495, METLIN ID=65987 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxy-5-methylcytidylate","Ionization mode":"-","Mass":"321.0715","Retention Time":"0.95","Score":"43.72","KEGG ID":"C03495","MS1 Composite Spectrum":"(320.0642, 6047.17)(380.0857, 1176.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N3 O7 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxyanisatin","Annotations":"Deoxyanisatin [ C15 H20 O7, overall=74.40, db=74.40, KEGG ID=C12076, METLIN ID=69293 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxyanisatin","Ionization mode":"-","Mass":"312.1203","Retention Time":"4.461","Score":"74.4","KEGG ID":"C12076","MS1 Composite Spectrum":"(311.1131, 3846.91)(312.1152, 854.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxyanisatin +5.052","Annotations":"Deoxyanisatin [ C15 H20 O7, overall=32.93, db=32.93, KEGG ID=C12076, METLIN ID=69293 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxyanisatin +5.052","Ionization mode":"+","Mass":"312.1235","Retention Time":"5.052","Score":"32.93","KEGG ID":"C12076","MS1 Composite Spectrum":"(335.1124, 3461.7)(313.1278, 1878.74)(330.1585, 2560.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxycytidine","Annotations":"Deoxycytidine [ C9 H13 N3 O4, overall=35.99, db=35.99, CAS ID=951-77-9, KEGG ID=C00881, METLIN ID=3367, HMP ID=HMDB00014 ]","CAS Number":"951-77-9","ChEBI ID":"","Compound Name":"Deoxycytidine","Ionization mode":"+","Mass":"227.0878","Retention Time":"1.2","Score":"35.99","KEGG ID":"C00881","MS1 Composite Spectrum":"(228.0936, 2008.53)(245.1227, 5153.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O4","Frequency":"1","HMP ID":"HMDB00014","LMP ID":""},{"Metabolite":"Deoxycytosine","Annotations":"Deoxycytosine [ C4 H7 N3, overall=27.54, db=27.54, CAS ID=19408-86-7, KEGG ID=C02026, METLIN ID=65704 ]","CAS Number":"19408-86-7","ChEBI ID":"","Compound Name":"Deoxycytosine","Ionization mode":"+","Mass":"97.0655","Retention Time":"1.269","Score":"27.54","KEGG ID":"C02026","MS1 Composite Spectrum":"(120.0551, 2540.93)(217.1185, 1773.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxylapachol","Annotations":"Deoxylapachol [ C15 H14 O2, overall=47.36, db=47.36, CAS ID=3568-90-9, KEGG ID=C10325, METLIN ID=68247 ]","CAS Number":"3568-90-9","ChEBI ID":"","Compound Name":"Deoxylapachol","Ionization mode":"+","Mass":"113.0505","Retention Time":"1.403","Score":"47.36","KEGG ID":"C10325","MS1 Composite Spectrum":"(114.0586, 3928.11)(227.1069, 5642.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Depdecin +3.59","Annotations":"Depdecin [ C11 H16 O5, overall=42.54, db=42.54, Lipid ID=LMFA05000013, METLIN ID=36470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Depdecin +3.59","Ionization mode":"+","Mass":"245.1287","Retention Time":"3.59","Score":"42.54","KEGG ID":"","MS1 Composite Spectrum":"(268.1193, 4130.51)(246.1347, 5198.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000013"},{"Metabolite":"Desacetylcolchicine","Annotations":"Desacetylcolchicine [ C20 H23 N O5, overall=68.35, db=68.35, CAS ID=3476-50-4, KEGG ID=C16712, METLIN ID=1913 ]","CAS Number":"3476-50-4","ChEBI ID":"","Compound Name":"Desacetylcolchicine","Ionization mode":"+","Mass":"374.1851","Retention Time":"4.639","Score":"68.35","KEGG ID":"C16712","MS1 Composite Spectrum":"(375.1924, 5773.2)(376.1953, 1897.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desacetylcolchicine +5.305","Annotations":"Desacetylcolchicine [ C20 H23 N O5, overall=59.42, db=59.42, CAS ID=3476-50-4, KEGG ID=C16712, METLIN ID=1913 ]","CAS Number":"3476-50-4","ChEBI ID":"","Compound Name":"Desacetylcolchicine +5.305","Ionization mode":"+","Mass":"374.1847","Retention Time":"5.305","Score":"59.42","KEGG ID":"C16712","MS1 Composite Spectrum":"(375.192, 2633.78)(376.193, 1027.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desacetylvinblastine","Annotations":"Desacetylvinblastine [ C44 H56 N4 O8, overall=52.12, db=52.12, CAS ID=3352-69-0, METLIN ID=731 ]","CAS Number":"3352-69-0","ChEBI ID":"","Compound Name":"Desacetylvinblastine","Ionization mode":"+","Mass":"785.4329","Retention Time":"0.907","Score":"52.12","KEGG ID":"","MS1 Composite Spectrum":"(786.4402, 10465.71)(787.4622, 3060.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H56 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Descarboethoxyloratadine","Annotations":"Descarboethoxyloratadine [ C19 H19 Cl N2, overall=48.40, db=48.40, CAS ID=100643-71-8, METLIN ID=1022 ]","CAS Number":"100643-71-8","ChEBI ID":"","Compound Name":"Descarboethoxyloratadine","Ionization mode":"+","Mass":"327.1528","Retention Time":"3.16","Score":"48.4","KEGG ID":"","MS1 Composite Spectrum":"(328.16, 5144.66)(329.1568, 2067.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desethylchloroquine","Annotations":"Desethylchloroquine [ C16 H22 Cl N3, overall=45.87, db=45.87, CAS ID=1476-52-4, METLIN ID=1727 ]","CAS Number":"1476-52-4","ChEBI ID":"","Compound Name":"Desethylchloroquine","Ionization mode":"+","Mass":"291.1491","Retention Time":"6.511","Score":"45.87","KEGG ID":"","MS1 Composite Spectrum":"(314.1368, 2826.55)(292.1568, 4663.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 Cl N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"desethyletomidate +4.548","Annotations":"desethyletomidate [ C12 H12 N2 O2, overall=67.73, db=67.73, CAS ID=7036-56-8, METLIN ID=2645 ]","CAS Number":"7036-56-8","ChEBI ID":"","Compound Name":"desethyletomidate +4.548","Ionization mode":"+","Mass":"216.0915","Retention Time":"4.548","Score":"67.73","KEGG ID":"","MS1 Composite Spectrum":"(217.0988, 10640.44)(218.103, 1909.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desethyl-N-acetylprocainamide +1.306","Annotations":"Desethyl-N-acetylprocainamide [ C13 H19 N3 O2, overall=53.72, db=53.72, CAS ID=72040-49-4, METLIN ID=2103 ]","CAS Number":"72040-49-4","ChEBI ID":"","Compound Name":"Desethyl-N-acetylprocainamide +1.306","Ionization mode":"+","Mass":"249.1464","Retention Time":"1.306","Score":"53.72","KEGG ID":"","MS1 Composite Spectrum":"(250.1537, 3811.6)(251.1582, 1511.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desglucomusennin","Annotations":"Desglucomusennin [ C45 H72 O16, overall=40.42, db=40.42, CAS ID=25314-45-8, KEGG ID=C08940, METLIN ID=67288 ]","CAS Number":"25314-45-8","ChEBI ID":"","Compound Name":"Desglucomusennin","Ionization mode":"+","Mass":"885.5148","Retention Time":"5.599","Score":"40.42","KEGG ID":"C08940","MS1 Composite Spectrum":"(886.5221, 6006.52)(887.5234, 2546.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H72 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyl BMPN-benzoic acid glucuronide","Annotations":"Desmethyl BMPN-benzoic acid glucuronide [ C20 H22 N2 O8, overall=71.25, db=71.25, CAS ID=, METLIN ID=681 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyl BMPN-benzoic acid glucuronide","Ionization mode":"-","Mass":"418.1357","Retention Time":"3.298","Score":"71.25","KEGG ID":"","MS1 Composite Spectrum":"(417.1284, 3249.22)(418.1328, 868.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldescarbamoylnovobiocin +5.028","Annotations":"Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=73.59, db=73.59, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyldescarbamoylnovobiocin +5.028","Ionization mode":"+","Mass":"555.21","Retention Time":"5.028","Score":"73.59","KEGG ID":"C12475","MS1 Composite Spectrum":"(556.2173, 10101.05)(557.223, 3203.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H33 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldescarbamoylnovobiocin -7.791","Annotations":"Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=63.49, db=63.49, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyldescarbamoylnovobiocin -7.791","Ionization mode":"-","Mass":"555.2095","Retention Time":"7.791","Score":"63.49","KEGG ID":"C12475","MS1 Composite Spectrum":"(554.2022, 2206.87)(555.2042, 924.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H33 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldeschlorobenzoyl Indomethacin +3.463","Annotations":"Desmethyldeschlorobenzoyl Indomethacin [ C10 H9 N O3, overall=46.74, db=46.74, CAS ID=71982-15-5, METLIN ID=828 ]","CAS Number":"71982-15-5","ChEBI ID":"","Compound Name":"Desmethyldeschlorobenzoyl Indomethacin +3.463","Ionization mode":"+","Mass":"209.0684","Retention Time":"3.463","Score":"46.74","KEGG ID":"","MS1 Composite Spectrum":"(192.0651, 2731.03)(210.0758, 1163.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylnaproxen-6-O-sulfate","Annotations":"Desmethylnaproxen-6-O-sulfate [ C13 H12 O6 S, overall=87.22, db=87.22, CAS ID=69391-09-9, METLIN ID=1465 ]","CAS Number":"69391-09-9","ChEBI ID":"","Compound Name":"Desmethylnaproxen-6-O-sulfate","Ionization mode":"-","Mass":"356.0552","Retention Time":"4.639","Score":"87.22","KEGG ID":"","MS1 Composite Spectrum":"(355.0479, 9332.8)(356.0502, 1267.72)(357.0486, 818.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylnizatidine","Annotations":"Desmethylnizatidine [ C11 H19 N5 O2 S2, overall=73.15, db=73.15, CAS ID=82586-78-5, METLIN ID=1587 ]","CAS Number":"82586-78-5","ChEBI ID":"","Compound Name":"Desmethylnizatidine","Ionization mode":"+","Mass":"334.1244","Retention Time":"3.174","Score":"73.15","KEGG ID":"","MS1 Composite Spectrum":"(335.1316, 33328.62)(336.1396, 4096.71)(337.1376, 1663.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N5 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"desmethylnortriptyline glucuronide -11.437","Annotations":"desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=77.80, db=77.80, CAS ID=, METLIN ID=1613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"desmethylnortriptyline glucuronide -11.437","Ionization mode":"-","Mass":"425.1828","Retention Time":"11.437","Score":"77.8","KEGG ID":"","MS1 Composite Spectrum":"(424.1755, 6609.46)(425.1791, 1458.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylpirenzepine +3.517","Annotations":"Desmethylpirenzepine [ C18 H19 N5 O2, overall=39.99, db=39.99, CAS ID=63257-31-8, METLIN ID=1975 ]","CAS Number":"63257-31-8","ChEBI ID":"","Compound Name":"Desmethylpirenzepine +3.517","Ionization mode":"+","Mass":"354.1803","Retention Time":"3.517","Score":"39.99","KEGG ID":"","MS1 Composite Spectrum":"(355.1876, 3588.51)(356.1843, 1632.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylpirenzepine +4.014","Annotations":"Desmethylpirenzepine [ C18 H19 N5 O2, overall=73.89, db=73.89, CAS ID=63257-31-8, METLIN ID=1975 ]","CAS Number":"63257-31-8","ChEBI ID":"","Compound Name":"Desmethylpirenzepine +4.014","Ionization mode":"+","Mass":"354.1793","Retention Time":"4.014","Score":"73.89","KEGG ID":"","MS1 Composite Spectrum":"(355.1866, 6084.55)(356.191, 1708.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylpirenzepine +4.692","Annotations":"Desmethylpirenzepine [ C18 H19 N5 O2, overall=73.24, db=73.24, CAS ID=63257-31-8, METLIN ID=1975 ]","CAS Number":"63257-31-8","ChEBI ID":"","Compound Name":"Desmethylpirenzepine +4.692","Ionization mode":"+","Mass":"354.1785","Retention Time":"4.692","Score":"73.24","KEGG ID":"","MS1 Composite Spectrum":"(355.1858, 5670.59)(356.1904, 1055.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylpirenzepine +6.45","Annotations":"Desmethylpirenzepine [ C18 H19 N5 O2, overall=82.33, db=82.33, CAS ID=63257-31-8, METLIN ID=1975 ]","CAS Number":"63257-31-8","ChEBI ID":"","Compound Name":"Desmethylpirenzepine +6.45","Ionization mode":"+","Mass":"359.1347","Retention Time":"6.45","Score":"82.33","KEGG ID":"","MS1 Composite Spectrum":"(360.142, 14028.76)(361.1456, 3031.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylsufentanil -3.997","Annotations":"Desmethylsufentanil [ C21 H28 N2 O2 S, overall=69.36, db=69.36, CAS ID=99759-68-9, METLIN ID=2523 ]","CAS Number":"99759-68-9","ChEBI ID":"","Compound Name":"Desmethylsufentanil -3.997","Ionization mode":"-","Mass":"372.1884","Retention Time":"3.997","Score":"69.36","KEGG ID":"","MS1 Composite Spectrum":"(371.1812, 5734.8)(372.1845, 1182.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylsufentanil -4.32","Annotations":"Desmethylsufentanil [ C21 H28 N2 O2 S, overall=64.39, db=64.39, CAS ID=99759-68-9, METLIN ID=2523 ]","CAS Number":"99759-68-9","ChEBI ID":"","Compound Name":"Desmethylsufentanil -4.32","Ionization mode":"-","Mass":"372.1884","Retention Time":"4.32","Score":"64.39","KEGG ID":"","MS1 Composite Spectrum":"(371.1811, 5651.5)(372.1847, 1710.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyltrimeprazine","Annotations":"Desmethyltrimeprazine [ C17 H20 N2 S, overall=29.28, db=29.28, CAS ID=22732-04-3, METLIN ID=2944 ]","CAS Number":"22732-04-3","ChEBI ID":"","Compound Name":"Desmethyltrimeprazine","Ionization mode":"+","Mass":"284.1374","Retention Time":"4.227","Score":"29.28","KEGG ID":"","MS1 Composite Spectrum":"(307.1273, 2226.86)(285.1445, 7973.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyltrimeprazine +1.392","Annotations":"Desmethyltrimeprazine [ C17 H20 N2 S, overall=44.16, db=44.16, CAS ID=22732-04-3, METLIN ID=2944 ]","CAS Number":"22732-04-3","ChEBI ID":"","Compound Name":"Desmethyltrimeprazine +1.392","Ionization mode":"+","Mass":"284.1382","Retention Time":"1.392","Score":"44.16","KEGG ID":"","MS1 Composite Spectrum":"(285.1454, 10708.37)(286.1414, 4037.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyltrimipramine glucuronide","Annotations":"Desmethyltrimipramine glucuronide [ C25 H32 N2 O6, overall=80.27, db=80.27, CAS ID=, METLIN ID=2968 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyltrimipramine glucuronide","Ionization mode":"+","Mass":"456.2262","Retention Time":"6.585","Score":"80.27","KEGG ID":"","MS1 Composite Spectrum":"(457.2334, 7618.55)(458.237, 2248.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyltrimipramine glucuronide -6.806","Annotations":"Desmethyltrimipramine glucuronide [ C25 H32 N2 O6, overall=50.25, db=50.25, CAS ID=, METLIN ID=2968 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyltrimipramine glucuronide -6.806","Ionization mode":"-","Mass":"516.2474","Retention Time":"6.806","Score":"50.25","KEGG ID":"","MS1 Composite Spectrum":"(515.2402, 10104.11)(516.2429, 3238.46)(517.2374, 4941.7)(518.2394, 860.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyltrimipramine glucuronide -6.903","Annotations":"Desmethyltrimipramine glucuronide [ C25 H32 N2 O6, overall=55.99, db=55.99, CAS ID=, METLIN ID=2968 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyltrimipramine glucuronide -6.903","Ionization mode":"-","Mass":"516.2474","Retention Time":"6.903","Score":"55.99","KEGG ID":"","MS1 Composite Spectrum":"(515.2401, 49485.38)(516.2435, 13701.23)(517.2387, 18057.36)(518.2407, 5587.5)(519.2426, 697.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmetryn","Annotations":"Desmetryn [ C8 H15 N5 S, overall=32.07, db=32.07, CAS ID=1014-69-3, KEGG ID=C19100, METLIN ID=72842 ]","CAS Number":"1014-69-3","ChEBI ID":"","Compound Name":"Desmetryn","Ionization mode":"+","Mass":"196.0803","Retention Time":"1.631","Score":"32.07","KEGG ID":"C19100","MS1 Composite Spectrum":"(214.1141, 5761.11)(410.1951, 1407.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desomorphine +1.398","Annotations":"Desomorphine [ C17 H21 N O2, overall=34.97, db=34.97, CAS ID=427-00-9, METLIN ID=85025 ]","CAS Number":"427-00-9","ChEBI ID":"","Compound Name":"Desomorphine +1.398","Ionization mode":"+","Mass":"293.1421","Retention Time":"1.398","Score":"34.97","KEGG ID":"","MS1 Composite Spectrum":"(294.1493, 5634.58)(295.1487, 2152.79)(296.1388, 2919.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desomorphine +4.215","Annotations":"Desomorphine [ C17 H21 N O2, overall=49.69, db=49.69, CAS ID=427-00-9, METLIN ID=85025 ]","CAS Number":"427-00-9","ChEBI ID":"","Compound Name":"Desomorphine +4.215","Ionization mode":"+","Mass":"271.1601","Retention Time":"4.215","Score":"49.69","KEGG ID":"","MS1 Composite Spectrum":"(272.1674, 4124.6)(273.1682, 1569.51)(274.1706, 1061.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"dexbrompheniramine","Annotations":"dexbrompheniramine [ C16 H19 Br N2, overall=34.83, db=34.83, CAS ID=132-21-8, METLIN ID=85033 ]","CAS Number":"132-21-8","ChEBI ID":"","Compound Name":"dexbrompheniramine","Ionization mode":"-","Mass":"318.071","Retention Time":"1.043","Score":"34.83","KEGG ID":"","MS1 Composite Spectrum":"(317.0634, 1116.08)(377.0849, 2812.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 Br N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"dexbrompheniramine -1.06","Annotations":"dexbrompheniramine [ C16 H19 Br N2, overall=57.13, db=57.13, CAS ID=132-21-8, METLIN ID=85033 ]","CAS Number":"132-21-8","ChEBI ID":"","Compound Name":"dexbrompheniramine -1.06","Ionization mode":"-","Mass":"378.0916","Retention Time":"1.06","Score":"57.13","KEGG ID":"","MS1 Composite Spectrum":"(377.0845, 5816.55)(378.0896, 1051.81)(379.0847, 2539.97)(359.0736, 4126.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 Br N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dexmedetomidine","Annotations":"Dexmedetomidine [ C13 H16 N2, overall=57.62, db=57.62, CAS ID=113775-47-6, KEGG ID=C07450, METLIN ID=66647 ]","CAS Number":"113775-47-6","ChEBI ID":"","Compound Name":"Dexmedetomidine","Ionization mode":"+","Mass":"222.1124","Retention Time":"1.06","Score":"57.62","KEGG ID":"C07450","MS1 Composite Spectrum":"(223.1197, 10659.88)(224.1271, 2328.69)(225.1244, 5993.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dexnorfenfluramine +3.889","Annotations":"Dexnorfenfluramine [ C10 H12 F3 N, overall=40.69, db=40.69, CAS ID=19036-73-8, METLIN ID=1957 ]","CAS Number":"19036-73-8","ChEBI ID":"","Compound Name":"Dexnorfenfluramine +3.889","Ionization mode":"+","Mass":"192.1019","Retention Time":"3.889","Score":"40.69","KEGG ID":"","MS1 Composite Spectrum":"(215.0922, 1679.12)(407.1904, 1784.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 F3 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dextromethorphan +3.327","Annotations":"Dextromethorphan [ C18 H25 N O, overall=70.47, db=70.47, CAS ID=6700-34-1, KEGG ID=D00848, METLIN ID=1966, HMP ID=HMDB01920 ]","CAS Number":"6700-34-1","ChEBI ID":"","Compound Name":"Dextromethorphan +3.327","Ionization mode":"+","Mass":"293.1749","Retention Time":"3.327","Score":"70.47","KEGG ID":"D00848","MS1 Composite Spectrum":"(294.1822, 9501.91)(295.1841, 2633.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N O","Frequency":"1","HMP ID":"HMDB01920","LMP ID":""},{"Metabolite":"Dextrorphan sulfate","Annotations":"Dextrorphan sulfate [ C17 H23 N O4 S, overall=40.16, db=40.16, CAS ID=19368-71-9, METLIN ID=1977 ]","CAS Number":"19368-71-9","ChEBI ID":"","Compound Name":"Dextrorphan sulfate","Ionization mode":"+","Mass":"337.1339","Retention Time":"1.618","Score":"40.16","KEGG ID":"","MS1 Composite Spectrum":"(338.1431, 1739.98)(355.167, 2544.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride -1.038","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=72.69, db=72.69, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride -1.038","Ionization mode":"-","Mass":"370.1101","Retention Time":"1.038","Score":"72.69","KEGG ID":"C04420","MS1 Composite Spectrum":"(369.1029, 5629.2)(370.1065, 1182.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride -1.056","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=82.26, db=82.26, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride -1.056","Ionization mode":"-","Mass":"324.1048","Retention Time":"1.056","Score":"82.26","KEGG ID":"C04420","MS1 Composite Spectrum":"(323.0975, 6920.06)(324.1008, 983.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fuconate","Annotations":"D-Fuconate [ C6 H12 O6, overall=47.55, db=47.55, CAS ID=, KEGG ID=C01680, METLIN ID=63168 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fuconate","Ionization mode":"-","Mass":"90.0317","Retention Time":"0.961","Score":"47.55","KEGG ID":"C01680","MS1 Composite Spectrum":"(179.056, 5121.5)(89.0245, 2121.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Annotations":"DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C43 H68 O5, overall=14.71, db=14.71, METLIN ID=58967, HMP ID=HMDB07462 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Ionization mode":"-","Mass":"664.5116","Retention Time":"0.895","Score":"14.71","KEGG ID":"","MS1 Composite Spectrum":"(1374.014, 1190.89)(663.5056, 3343.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H68 O5","Frequency":"1","HMP ID":"HMDB07462","LMP ID":""},{"Metabolite":"D-Gal ? 1-6D-Gal ? 1-6D-Glucose","Annotations":"D-Gal ? 1-6D-Gal ? 1-6D-Glucose [ C18 H32 O16, overall=39.83, db=39.83, CAS ID=13382-86-0, KEGG ID=C05404, METLIN ID=63175 ]","CAS Number":"13382-86-0","ChEBI ID":"","Compound Name":"D-Gal ? 1-6D-Gal ? 1-6D-Glucose","Ionization mode":"-","Mass":"504.167","Retention Time":"1.103","Score":"39.83","KEGG ID":"C05404","MS1 Composite Spectrum":"(503.1598, 1296.26)(549.1652, 1628.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Glucosamine 1-phosphate","Annotations":"D-Glucosamine 1-phosphate [ C6 H14 N O8 P, overall=46.74, db=46.74, CAS ID=2152-75-2, KEGG ID=C06156, METLIN ID=3389 ]","CAS Number":"2152-75-2","ChEBI ID":"","Compound Name":"D-Glucosamine 1-phosphate","Ionization mode":"+","Mass":"138.0356","Retention Time":"3.271","Score":"46.74","KEGG ID":"C06156","MS1 Composite Spectrum":"(156.0685, 1417.39)(277.08, 2671.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N O8 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Glucose oxime","Annotations":"D-Glucose oxime [ C6 H13 N O6, overall=20.20, db=20.20, KEGG ID=C02264, METLIN ID=65741 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Glucose oxime","Ionization mode":"+","Mass":"195.0714","Retention Time":"3.852","Score":"20.2","KEGG ID":"C02264","MS1 Composite Spectrum":"(218.0605, 2047.82)(196.0787, 15328.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Glucosyldihydrosphingosine +14.052","Annotations":"D-Glucosyldihydrosphingosine [ C24 H49 N O7, overall=47.63, db=47.63, KEGG ID=C03858, METLIN ID=66066 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Glucosyldihydrosphingosine +14.052","Ionization mode":"+","Mass":"463.3546","Retention Time":"14.052","Score":"47.63","KEGG ID":"C03858","MS1 Composite Spectrum":"(464.3619, 2724.59)(465.3579, 1439.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H49 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Glutamine +0.929","Annotations":"D-Glutamine [ C5 H10 N2 O3, overall=46.75, db=46.75, CAS ID=5959-95-5, KEGG ID=C00819, METLIN ID=63630 ]","CAS Number":"5959-95-5","ChEBI ID":"","Compound Name":"D-Glutamine +0.929","Ionization mode":"+","Mass":"146.0695","Retention Time":"0.929","Score":"46.75","KEGG ID":"C00819","MS1 Composite Spectrum":"(169.059, 5644.73)(147.0768, 147295.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe","Annotations":"DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C43 H61 N5 O9, overall=64.59, db=64.59, METLIN ID=65478 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe","Ionization mode":"+","Mass":"791.447","Retention Time":"7.002","Score":"64.59","KEGG ID":"","MS1 Composite Spectrum":"(792.4543, 2839.43)(793.4556, 1373.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H61 N5 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Di(2-ethylhexyl) adipate +14.086","Annotations":"Di(2-ethylhexyl) adipate [ C22 H42 O4, overall=83.03, db=83.03, CAS ID=103-23-1, KEGG ID=C14240, METLIN ID=69902 ]","CAS Number":"103-23-1","ChEBI ID":"","Compound Name":"Di(2-ethylhexyl) adipate +14.086","Ionization mode":"+","Mass":"370.3085","Retention Time":"14.086","Score":"83.03","KEGG ID":"C14240","MS1 Composite Spectrum":"(371.3158, 35084.7)(372.3187, 8979.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diacetyl +1.386","Annotations":"Diacetyl [ C4 H6 O2, overall=87.83, db=87.83, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ]","CAS Number":"431-03-8","ChEBI ID":"","Compound Name":"Diacetyl +1.386","Ionization mode":"+","Mass":"86.0369","Retention Time":"1.386","Score":"87.83","KEGG ID":"C00741","MS1 Composite Spectrum":"(87.0444, 3175.34)(104.0707, 191409.4)(105.0739, 8795.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O2","Frequency":"1","HMP ID":"HMDB03407","LMP ID":""},{"Metabolite":"Diacetylaminoazotoluene","Annotations":"Diacetylaminoazotoluene [ C18 H19 N3 O2, overall=46.42, db=46.42, CAS ID=83-63-6, KEGG ID=C17380, METLIN ID=71652 ]","CAS Number":"83-63-6","ChEBI ID":"","Compound Name":"Diacetylaminoazotoluene","Ionization mode":"+","Mass":"309.1491","Retention Time":"1.406","Score":"46.42","KEGG ID":"C17380","MS1 Composite Spectrum":"(332.1395, 7441.16)(310.1556, 8329.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diallyl Trisulfide","Annotations":"Diallyl Trisulfide [ C6 H10 S3, overall=54.64, db=54.64, CAS ID=2050-87-5, METLIN ID=64723 ]","CAS Number":"2050-87-5","ChEBI ID":"","Compound Name":"Diallyl Trisulfide","Ionization mode":"-","Mass":"223.9987","Retention Time":"1.636","Score":"54.64","KEGG ID":"","MS1 Composite Spectrum":"(222.9914, 13480.05)(223.9945, 965.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diamidafos","Annotations":"Diamidafos [ C8 H13 N2 O2 P, overall=43.94, db=43.94, CAS ID=1754-58-1, KEGG ID=C19035, METLIN ID=72786 ]","CAS Number":"1754-58-1","ChEBI ID":"","Compound Name":"Diamidafos","Ionization mode":"+","Mass":"200.0708","Retention Time":"4.319","Score":"43.94","KEGG ID":"C19035","MS1 Composite Spectrum":"(223.0598, 1470.9)(218.1048, 1467.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N2 O2 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dibekacin +6.326","Annotations":"Dibekacin [ C18 H37 N5 O8, overall=43.56, db=43.56, CAS ID=34493-98-6, METLIN ID=44334 ]","CAS Number":"34493-98-6","ChEBI ID":"","Compound Name":"Dibekacin +6.326","Ionization mode":"+","Mass":"451.2612","Retention Time":"6.326","Score":"43.56","KEGG ID":"","MS1 Composite Spectrum":"(452.2687, 1630.01)(469.295, 219485.05)(470.2981, 10830.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dibenz[c,h]acridine","Annotations":"Dibenz[c,h]acridine [ C21 H13 N, overall=72.53, db=72.53, CAS ID=224-53-3, KEGG ID=C20122, METLIN ID=73540 ]","CAS Number":"224-53-3","ChEBI ID":"","Compound Name":"Dibenz[c,h]acridine","Ionization mode":"+","Mass":"296.1317","Retention Time":"3.315","Score":"72.53","KEGG ID":"C20122","MS1 Composite Spectrum":"(297.1389, 12036.79)(298.1381, 3296.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dibenz[c,h]acridine +4.518","Annotations":"Dibenz[c,h]acridine [ C21 H13 N, overall=80.73, db=80.73, CAS ID=224-53-3, KEGG ID=C20122, METLIN ID=73540 ]","CAS Number":"224-53-3","ChEBI ID":"","Compound Name":"Dibenz[c,h]acridine +4.518","Ionization mode":"+","Mass":"301.0874","Retention Time":"4.518","Score":"80.73","KEGG ID":"C20122","MS1 Composite Spectrum":"(302.0947, 9353.04)(303.0993, 2078.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=43.65, db=43.65, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate","Ionization mode":"+","Mass":"230.1528","Retention Time":"6.111","Score":"43.65","KEGG ID":"C19143","MS1 Composite Spectrum":"(253.142, 2902.21)(231.16, 2572.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dichlormid","Annotations":"Dichlormid [ C8 H11 Cl2 N O, overall=31.99, db=31.99, CAS ID=37764-25-3, KEGG ID=C18782, METLIN ID=72552 ]","CAS Number":"37764-25-3","ChEBI ID":"","Compound Name":"Dichlormid","Ionization mode":"-","Mass":"207.0197","Retention Time":"1.024","Score":"31.99","KEGG ID":"C18782","MS1 Composite Spectrum":"(413.0302, 654.07)(206.0125, 2565.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 Cl2 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dicyclohexyl phthalate +3.646","Annotations":"Dicyclohexyl phthalate [ C20 H26 O4, overall=46.87, db=46.87, CAS ID=84-61-7, KEGG ID=C14529, METLIN ID=70130 ]","CAS Number":"84-61-7","ChEBI ID":"","Compound Name":"Dicyclohexyl phthalate +3.646","Ionization mode":"+","Mass":"348.1932","Retention Time":"3.646","Score":"46.87","KEGG ID":"C14529","MS1 Composite Spectrum":"(331.1899, 1973.16)(349.2004, 1955.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dicyclohexyl phthalate -4.953","Annotations":"Dicyclohexyl phthalate [ C20 H26 O4, overall=74.55, db=74.55, CAS ID=84-61-7, KEGG ID=C14529, METLIN ID=70130 ]","CAS Number":"84-61-7","ChEBI ID":"","Compound Name":"Dicyclohexyl phthalate -4.953","Ionization mode":"-","Mass":"330.1841","Retention Time":"4.953","Score":"74.55","KEGG ID":"C14529","MS1 Composite Spectrum":"(329.1769, 4228.7)(330.1803, 650.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Didanosine +1.013","Annotations":"Didanosine [ C10 H12 N4 O3, overall=39.24, db=39.24, CAS ID=69655-05-6, KEGG ID=C06953, METLIN ID=1998 ]","CAS Number":"69655-05-6","ChEBI ID":"","Compound Name":"Didanosine +1.013","Ionization mode":"+","Mass":"118.0448","Retention Time":"1.013","Score":"39.24","KEGG ID":"C06953","MS1 Composite Spectrum":"(141.034, 1432.5)(259.0787, 2610.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Didecyldimethylammonium","Annotations":"Didecyldimethylammonium [ C22 H48 N, overall=7.08, db=7.08, CAS ID=7173-51-5, KEGG ID=C15436, METLIN ID=70905 ]","CAS Number":"7173-51-5","ChEBI ID":"","Compound Name":"Didecyldimethylammonium","Ionization mode":"-","Mass":"303.8804","Retention Time":"0.877","Score":"7.08","KEGG ID":"C15436","MS1 Composite Spectrum":"(652.7564, 2868.42)(653.7564, 2479.64)(302.874, 2813.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H48 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Di-demethylcitalopram +3.652","Annotations":"Di-demethylcitalopram [ C18 H17 F N2 O, overall=32.63, db=32.63, CAS ID=62498-69-5, KEGG ID=C16609, METLIN ID=1783 ]","CAS Number":"62498-69-5","ChEBI ID":"","Compound Name":"Di-demethylcitalopram +3.652","Ionization mode":"+","Mass":"313.1584","Retention Time":"3.652","Score":"32.63","KEGG ID":"C16609","MS1 Composite Spectrum":"(314.1657, 5176.34)(315.1607, 1944.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H17 F N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Didesmethylpheniramine","Annotations":"Didesmethylpheniramine [ C14 H16 N2, overall=81.52, db=81.52, CAS ID=19428-45-6, METLIN ID=1816 ]","CAS Number":"19428-45-6","ChEBI ID":"","Compound Name":"Didesmethylpheniramine","Ionization mode":"+","Mass":"234.1125","Retention Time":"2.122","Score":"81.52","KEGG ID":"","MS1 Composite Spectrum":"(235.1198, 6715.51)(236.1227, 1301.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Didesmethylpheniramine +2.198","Annotations":"Didesmethylpheniramine [ C14 H16 N2, overall=80.76, db=80.76, CAS ID=19428-45-6, METLIN ID=1816 ]","CAS Number":"19428-45-6","ChEBI ID":"","Compound Name":"Didesmethylpheniramine +2.198","Ionization mode":"+","Mass":"234.1123","Retention Time":"2.198","Score":"80.76","KEGG ID":"","MS1 Composite Spectrum":"(235.1196, 8524.56)(236.1244, 1265.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Didesmethyltrimeprazine","Annotations":"Didesmethyltrimeprazine [ C16 H18 N2 S, overall=47.29, db=47.29, CAS ID=89929-17-9, METLIN ID=2945 ]","CAS Number":"89929-17-9","ChEBI ID":"","Compound Name":"Didesmethyltrimeprazine","Ionization mode":"+","Mass":"270.1196","Retention Time":"3.638","Score":"47.29","KEGG ID":"","MS1 Composite Spectrum":"(271.1298, 1563.63)(288.1526, 4149.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Didrovaltratum","Annotations":"Didrovaltratum [ C22 H32 O8, overall=80.60, db=80.60, KEGG ID=C09776, METLIN ID=41153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Didrovaltratum","Ionization mode":"-","Mass":"470.2151","Retention Time":"5.654","Score":"80.6","KEGG ID":"C09776","MS1 Composite Spectrum":"(469.2078, 4637.33)(470.2111, 1050.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dienestrol","Annotations":"Dienestrol [ C18 H18 O2, overall=46.81, db=46.81, CAS ID=84-17-3, KEGG ID=C08090, METLIN ID=1999 ]","CAS Number":"84-17-3","ChEBI ID":"","Compound Name":"Dienestrol","Ionization mode":"+","Mass":"266.1296","Retention Time":"1.395","Score":"46.81","KEGG ID":"C08090","MS1 Composite Spectrum":"(267.1375, 3947.93)(284.1623, 3241.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dienestrol +3.828","Annotations":"Dienestrol [ C18 H18 O2, overall=61.59, db=61.59, CAS ID=84-17-3, KEGG ID=C08090, METLIN ID=1999 ]","CAS Number":"84-17-3","ChEBI ID":"","Compound Name":"Dienestrol +3.828","Ionization mode":"+","Mass":"288.1119","Retention Time":"3.828","Score":"61.59","KEGG ID":"C08090","MS1 Composite Spectrum":"(289.1192, 4900.22)(290.1257, 1531.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethofencarb","Annotations":"Diethofencarb [ C14 H21 N O4, overall=62.51, db=62.51, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ]","CAS Number":"87130-20-9","ChEBI ID":"","Compound Name":"Diethofencarb","Ionization mode":"+","Mass":"267.1477","Retention Time":"4.237","Score":"62.51","KEGG ID":"C11077","MS1 Composite Spectrum":"(268.155, 8413.88)(269.1546, 2158.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethofencarb +1.165","Annotations":"Diethofencarb [ C14 H21 N O4, overall=39.00, db=39.00, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ]","CAS Number":"87130-20-9","ChEBI ID":"","Compound Name":"Diethofencarb +1.165","Ionization mode":"+","Mass":"284.1734","Retention Time":"1.165","Score":"39","KEGG ID":"C11077","MS1 Composite Spectrum":"(285.1806, 5574.9)(286.1784, 2294.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +1.021","Annotations":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=75.75, db=75.75, KEGG ID=C04587, METLIN ID=66217 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +1.021","Ionization mode":"+","Mass":"221.1262","Retention Time":"1.021","Score":"75.75","KEGG ID":"C04587","MS1 Composite Spectrum":"(222.1335, 10462.42)(223.1338, 1402.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +2.999","Annotations":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=25.23, db=25.23, KEGG ID=C04587, METLIN ID=66217 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +2.999","Ionization mode":"+","Mass":"204.1014","Retention Time":"2.999","Score":"25.23","KEGG ID":"C04587","MS1 Composite Spectrum":"(187.0971, 5243.11)(227.0915, 5552.7)(205.1091, 2818.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate +3.306","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=46.42, db=46.42, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate +3.306","Ionization mode":"+","Mass":"202.0845","Retention Time":"3.306","Score":"46.42","KEGG ID":"C04067","MS1 Composite Spectrum":"(185.081, 4442.1)(203.0919, 14232.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate +3.466","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=48.31, db=48.31, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate +3.466","Ionization mode":"+","Mass":"202.0851","Retention Time":"3.466","Score":"48.31","KEGG ID":"C04067","MS1 Composite Spectrum":"(203.0923, 5431.47)(204.0903, 2092.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate -3.622","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=86.11, db=86.11, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate -3.622","Ionization mode":"-","Mass":"202.0839","Retention Time":"3.622","Score":"86.11","KEGG ID":"C04067","MS1 Composite Spectrum":"(201.0766, 16147.3)(202.0802, 1851.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate -4.076","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=84.85, db=84.85, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate -4.076","Ionization mode":"-","Mass":"202.0835","Retention Time":"4.076","Score":"84.85","KEGG ID":"C04067","MS1 Composite Spectrum":"(201.0763, 10899.57)(202.0805, 1150.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylcarbamazine +4.906","Annotations":"Diethylcarbamazine [ C10 H21 N3 O, overall=85.66, db=85.66, CAS ID=90-89-1, KEGG ID=C07968, METLIN ID=2004 ]","CAS Number":"90-89-1","ChEBI ID":"","Compound Name":"Diethylcarbamazine +4.906","Ionization mode":"+","Mass":"199.1691","Retention Time":"4.906","Score":"85.66","KEGG ID":"C07968","MS1 Composite Spectrum":"(200.1764, 22735.94)(201.179, 2853.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +1.626","Annotations":"Diethylene glycol [ C4 H10 O3, overall=47.41, db=47.41, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +1.626","Ionization mode":"+","Mass":"89.0362","Retention Time":"1.626","Score":"47.41","KEGG ID":"C14689","MS1 Composite Spectrum":"(107.0701, 10994.06)(196.105, 1383.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +1.648","Annotations":"Diethylene glycol [ C4 H10 O3, overall=87.03, db=87.03, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +1.648","Ionization mode":"+","Mass":"106.063","Retention Time":"1.648","Score":"87.03","KEGG ID":"C14689","MS1 Composite Spectrum":"(107.0702, 48384.48)(108.0742, 2761.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"diflorasone diacetate","Annotations":"diflorasone diacetate [ C26 H32 F2 O7, overall=32.07, db=32.07, CAS ID=33564-31-7, METLIN ID=3983 ]","CAS Number":"33564-31-7","ChEBI ID":"","Compound Name":"diflorasone diacetate","Ionization mode":"-","Mass":"494.2103","Retention Time":"1.378","Score":"32.07","KEGG ID":"","MS1 Composite Spectrum":"(493.2031, 4558.36)(494.1977, 1971.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 F2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diflubenzuron -4.108","Annotations":"Diflubenzuron [ C14 H9 Cl F2 N2 O2, overall=48.68, db=48.68, CAS ID=35367-38-5, KEGG ID=C14427, METLIN ID=70053 ]","CAS Number":"35367-38-5","ChEBI ID":"","Compound Name":"Diflubenzuron -4.108","Ionization mode":"-","Mass":"356.0348","Retention Time":"4.108","Score":"48.68","KEGG ID":"C14427","MS1 Composite Spectrum":"(355.0276, 4803.79)(356.031, 962.44)(357.0242, 3302.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl F2 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"digitogenin -9.965","Annotations":"digitogenin [ C27 H44 O5, overall=72.88, db=72.88, Lipid ID=LMST01080004, KEGG ID=C08896, METLIN ID=57755 ]","CAS Number":"","ChEBI ID":"","Compound Name":"digitogenin -9.965","Ionization mode":"-","Mass":"448.3168","Retention Time":"9.965","Score":"72.88","KEGG ID":"C08896","MS1 Composite Spectrum":"(447.3096, 3051.08)(448.3137, 920.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST01080004"},{"Metabolite":"digitonin","Annotations":"digitonin [ C56 H92 O29, overall=56.14, db=56.14, Lipid ID=LMST01080003, KEGG ID=C00765, METLIN ID=57754 ]","CAS Number":"","ChEBI ID":"","Compound Name":"digitonin","Ionization mode":"+","Mass":"1245.6017","Retention Time":"9.26","Score":"56.14","KEGG ID":"C00765","MS1 Composite Spectrum":"(1246.609, 3178.02)(1247.6088, 2241.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C56 H92 O29","Frequency":"1","HMP ID":"","LMP ID":"LMST01080003"},{"Metabolite":"Digitoxic acid","Annotations":"Digitoxic acid [ C6 H12 O5, overall=47.57, db=47.57, Lipid ID=LMFA01050098, METLIN ID=35475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Digitoxic acid","Ionization mode":"-","Mass":"164.068","Retention Time":"1.385","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(327.1278, 1349.48)(163.0611, 2165.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050098"},{"Metabolite":"Digitoxigenin","Annotations":"Digitoxigenin [ C23 H34 O4, overall=68.82, db=68.82, Lipid ID=LMST01120001, CAS ID=143-62-4, METLIN ID=2045 ]","CAS Number":"143-62-4","ChEBI ID":"","Compound Name":"Digitoxigenin","Ionization mode":"+","Mass":"374.2459","Retention Time":"6.889","Score":"68.82","KEGG ID":"","MS1 Composite Spectrum":"(375.2532, 13005.0)(376.2554, 4641.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST01120001"},{"Metabolite":"Digoxigenin bisdigitoxoside","Annotations":"Digoxigenin bisdigitoxoside [ C35 H54 O11, overall=66.63, db=66.63, CAS ID=5297-05-2, METLIN ID=2058 ]","CAS Number":"5/2/5297","ChEBI ID":"","Compound Name":"Digoxigenin bisdigitoxoside","Ionization mode":"+","Mass":"650.3682","Retention Time":"8.152","Score":"66.63","KEGG ID":"","MS1 Composite Spectrum":"(651.3755, 3478.52)(652.3778, 1474.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H54 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Digoxigenin bisdigitoxoside -8.157","Annotations":"Digoxigenin bisdigitoxoside [ C35 H54 O11, overall=63.76, db=63.76, CAS ID=5297-05-2, METLIN ID=2058 ]","CAS Number":"5/2/5297","ChEBI ID":"","Compound Name":"Digoxigenin bisdigitoxoside -8.157","Ionization mode":"-","Mass":"650.3664","Retention Time":"8.157","Score":"63.76","KEGG ID":"","MS1 Composite Spectrum":"(649.3591, 1747.52)(650.365, 798.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H54 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihomomethionine","Annotations":"Dihomomethionine [ C7 H15 N O2 S, overall=45.89, db=45.89, CAS ID=, KEGG ID=C17217, METLIN ID=64496 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihomomethionine","Ionization mode":"+","Mass":"212.1183","Retention Time":"1.384","Score":"45.89","KEGG ID":"C17217","MS1 Composite Spectrum":"(195.1156, 13096.82)(213.1249, 7597.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihomomethionine +2.32","Annotations":"Dihomomethionine [ C7 H15 N O2 S, overall=76.39, db=76.39, CAS ID=, KEGG ID=C17217, METLIN ID=64496 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihomomethionine +2.32","Ionization mode":"+","Mass":"177.0829","Retention Time":"2.32","Score":"76.39","KEGG ID":"C17217","MS1 Composite Spectrum":"(178.0902, 16600.46)(179.0932, 1732.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydro-7-Desacetyldeoxygedunin","Annotations":"Dihydro-7-Desacetyldeoxygedunin [ C26 H34 O5, overall=60.96, db=60.96, CAS ID=, METLIN ID=43755 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydro-7-Desacetyldeoxygedunin","Ionization mode":"+","Mass":"426.2405","Retention Time":"6.893","Score":"60.96","KEGG ID":"","MS1 Composite Spectrum":"(427.2477, 2852.07)(428.2512, 1447.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroaceanthrylene +1.363","Annotations":"Dihydroaceanthrylene [ C16 H12, overall=68.10, db=68.10, CAS ID=641-48-5, KEGG ID=C19401, METLIN ID=73104 ]","CAS Number":"641-48-5","ChEBI ID":"","Compound Name":"Dihydroaceanthrylene +1.363","Ionization mode":"+","Mass":"204.0946","Retention Time":"1.363","Score":"68.1","KEGG ID":"C19401","MS1 Composite Spectrum":"(205.1019, 12590.37)(206.1034, 3936.48)(207.1053, 1056.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrocelastrol -9.057","Annotations":"Dihydrocelastrol [ C29 H40 O4, overall=68.60, db=68.60, CAS ID=, METLIN ID=44189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrocelastrol -9.057","Ionization mode":"-","Mass":"452.2935","Retention Time":"9.057","Score":"68.6","KEGG ID":"","MS1 Composite Spectrum":"(451.2863, 3279.56)(452.2907, 1285.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrogambogic Acid","Annotations":"Dihydrogambogic Acid [ C38 H46 O8, overall=66.19, db=66.19, CAS ID=, METLIN ID=43965 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrogambogic Acid","Ionization mode":"-","Mass":"676.3251","Retention Time":"3.493","Score":"66.19","KEGG ID":"","MS1 Composite Spectrum":"(675.3178, 3929.45)(676.3209, 1120.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H46 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=51.03, db=51.03, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","Compound Name":"Dihydrojasmonic Acid, Methyl Ester","Ionization mode":"+","Mass":"226.1583","Retention Time":"7.769","Score":"51.03","KEGG ID":"","MS1 Composite Spectrum":"(227.1656, 5831.54)(228.1639, 2057.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester +6.237","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=58.98, db=58.98, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","Compound Name":"Dihydrojasmonic Acid, Methyl Ester +6.237","Ionization mode":"+","Mass":"226.1571","Retention Time":"6.237","Score":"58.98","KEGG ID":"","MS1 Composite Spectrum":"(227.1643, 3087.49)(228.1681, 1530.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrolevobunolol +9.358","Annotations":"Dihydrolevobunolol [ C17 H27 N O3, overall=77.90, db=77.90, CAS ID=, METLIN ID=939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrolevobunolol +9.358","Ionization mode":"+","Mass":"315.1818","Retention Time":"9.358","Score":"77.9","KEGG ID":"","MS1 Composite Spectrum":"(316.1891, 4948.11)(317.193, 1173.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydromikanolide","Annotations":"Dihydromikanolide [ C15 H16 O6, overall=45.30, db=45.30, CAS ID=23758-04-5, KEGG ID=C09397, METLIN ID=67660 ]","CAS Number":"23758-04-5","ChEBI ID":"","Compound Name":"Dihydromikanolide","Ionization mode":"-","Mass":"292.0936","Retention Time":"4.23","Score":"45.3","KEGG ID":"C09397","MS1 Composite Spectrum":"(291.0866, 1800.01)(337.09, 614.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrotetrabenazine","Annotations":"Dihydrotetrabenazine [ C19 H29 N O3, overall=50.72, db=50.72, CAS ID=3466-75-9, METLIN ID=2801 ]","CAS Number":"3466-75-9","ChEBI ID":"","Compound Name":"Dihydrotetrabenazine","Ionization mode":"+","Mass":"336.2443","Retention Time":"7.795","Score":"50.72","KEGG ID":"","MS1 Composite Spectrum":"(337.2516, 6675.68)(338.2511, 2542.05)(339.2525, 1508.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H29 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +3.293","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.61, db=83.61, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +3.293","Ionization mode":"+","Mass":"324.1688","Retention Time":"3.293","Score":"83.61","KEGG ID":"","MS1 Composite Spectrum":"(325.1761, 17678.83)(326.1789, 3681.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=47.44, db=47.44, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan","Ionization mode":"+","Mass":"268.1434","Retention Time":"4.647","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(291.134, 1906.6)(269.1498, 5432.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +3.331","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=40.43, db=40.43, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +3.331","Ionization mode":"+","Mass":"268.1447","Retention Time":"3.331","Score":"40.43","KEGG ID":"","MS1 Composite Spectrum":"(291.1372, 1529.0)(269.151, 3621.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrozeatin riboside +1.221","Annotations":"Dihydrozeatin riboside [ C15 H23 N5 O5, overall=77.27, db=77.27, CAS ID=, KEGG ID=C16447, METLIN ID=64078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrozeatin riboside +1.221","Ionization mode":"+","Mass":"353.1694","Retention Time":"1.221","Score":"77.27","KEGG ID":"C16447","MS1 Composite Spectrum":"(354.1767, 8744.23)(355.1828, 1779.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diisobutyl phthalate +1.013","Annotations":"Diisobutyl phthalate [ C16 H22 O4, overall=44.36, db=44.36, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ]","CAS Number":"84-69-5","ChEBI ID":"","Compound Name":"Diisobutyl phthalate +1.013","Ionization mode":"+","Mass":"300.1332","Retention Time":"1.013","Score":"44.36","KEGG ID":"C15205","MS1 Composite Spectrum":"(301.1405, 14303.73)(302.1358, 4013.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diisobutyl phthalate +12.048","Annotations":"Diisobutyl phthalate [ C16 H22 O4, overall=42.74, db=42.74, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ]","CAS Number":"84-69-5","ChEBI ID":"","Compound Name":"Diisobutyl phthalate +12.048","Ionization mode":"+","Mass":"278.1528","Retention Time":"12.048","Score":"42.74","KEGG ID":"C15205","MS1 Composite Spectrum":"(301.1422, 6096.63)(279.1599, 5969.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diisopropyl sulfate","Annotations":"Diisopropyl sulfate [ C6 H14 O4 S, overall=46.30, db=46.30, CAS ID=2973-10-6, KEGG ID=C19230, METLIN ID=72953 ]","CAS Number":"10/6/2973","ChEBI ID":"","Compound Name":"Diisopropyl sulfate","Ionization mode":"+","Mass":"91.0304","Retention Time":"1.396","Score":"46.3","KEGG ID":"C19230","MS1 Composite Spectrum":"(109.0644, 1425.49)(200.0946, 5764.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diisopropyl sulfate -3.178","Annotations":"Diisopropyl sulfate [ C6 H14 O4 S, overall=65.19, db=65.19, CAS ID=2973-10-6, KEGG ID=C19230, METLIN ID=72953 ]","CAS Number":"10/6/2973","ChEBI ID":"","Compound Name":"Diisopropyl sulfate -3.178","Ionization mode":"-","Mass":"182.0614","Retention Time":"3.178","Score":"65.19","KEGG ID":"C19230","MS1 Composite Spectrum":"(181.0541, 8870.29)(182.0551, 1198.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dikegulac +2.981","Annotations":"Dikegulac [ C12 H18 O7, overall=80.82, db=80.82, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ]","CAS Number":"18467-77-1","ChEBI ID":"","Compound Name":"Dikegulac +2.981","Ionization mode":"+","Mass":"274.1057","Retention Time":"2.981","Score":"80.82","KEGG ID":"C18825","MS1 Composite Spectrum":"(297.095, 9325.98)(298.0994, 1507.49)(292.1392, 2268.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dikegulac +3.476","Annotations":"Dikegulac [ C12 H18 O7, overall=45.63, db=45.63, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ]","CAS Number":"18467-77-1","ChEBI ID":"","Compound Name":"Dikegulac +3.476","Ionization mode":"+","Mass":"274.1042","Retention Time":"3.476","Score":"45.63","KEGG ID":"C18825","MS1 Composite Spectrum":"(275.1118, 5632.85)(292.137, 1826.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dikegulac +3.815","Annotations":"Dikegulac [ C12 H18 O7, overall=52.79, db=52.79, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ]","CAS Number":"18467-77-1","ChEBI ID":"","Compound Name":"Dikegulac +3.815","Ionization mode":"+","Mass":"296.0842","Retention Time":"3.815","Score":"52.79","KEGG ID":"C18825","MS1 Composite Spectrum":"(297.0915, 9109.83)(298.095, 1805.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimepiperate +1.623","Annotations":"Dimepiperate [ C15 H21 N O S, overall=51.78, db=51.78, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ]","CAS Number":"61432-55-1","ChEBI ID":"","Compound Name":"Dimepiperate +1.623","Ionization mode":"+","Mass":"280.1639","Retention Time":"1.623","Score":"51.78","KEGG ID":"C14571","MS1 Composite Spectrum":"(281.1711, 6412.49)(282.1755, 2920.25)(283.159, 1893.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimepiperate +3.186","Annotations":"Dimepiperate [ C15 H21 N O S, overall=34.18, db=34.18, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ]","CAS Number":"61432-55-1","ChEBI ID":"","Compound Name":"Dimepiperate +3.186","Ionization mode":"+","Mass":"263.1376","Retention Time":"3.186","Score":"34.18","KEGG ID":"C14571","MS1 Composite Spectrum":"(264.1449, 4055.18)(265.1465, 1563.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethachlor +5.565","Annotations":"Dimethachlor [ C13 H18 Cl N O2, overall=84.55, db=84.55, CAS ID=50563-36-5, KEGG ID=C18718, METLIN ID=72494 ]","CAS Number":"50563-36-5","ChEBI ID":"","Compound Name":"Dimethachlor +5.565","Ionization mode":"+","Mass":"255.1039","Retention Time":"5.565","Score":"84.55","KEGG ID":"C18718","MS1 Composite Spectrum":"(256.1112, 10448.84)(257.1149, 1522.29)(258.1092, 3774.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 Cl N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethametryn","Annotations":"Dimethametryn [ C11 H21 N5 S, overall=47.47, db=47.47, CAS ID=22936-75-0, KEGG ID=C18537, METLIN ID=72343 ]","CAS Number":"22936-75-0","ChEBI ID":"","Compound Name":"Dimethametryn","Ionization mode":"+","Mass":"125.0993","Retention Time":"3.827","Score":"47.47","KEGG ID":"C18537","MS1 Composite Spectrum":"(148.0894, 2598.9)(273.1854, 2684.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethoxane +1.395","Annotations":"Dimethoxane [ C8 H14 O4, overall=51.19, db=51.19, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ]","CAS Number":"828-00-2","ChEBI ID":"","Compound Name":"Dimethoxane +1.395","Ionization mode":"+","Mass":"174.0899","Retention Time":"1.395","Score":"51.19","KEGG ID":"C19402","MS1 Composite Spectrum":"(371.1704, 5374.5)(372.1761, 1725.98)(373.1704, 3596.15)(192.1222, 2627.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethoxane -5.862","Annotations":"Dimethoxane [ C8 H14 O4, overall=79.19, db=79.19, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ]","CAS Number":"828-00-2","ChEBI ID":"","Compound Name":"Dimethoxane -5.862","Ionization mode":"-","Mass":"174.089","Retention Time":"5.862","Score":"79.19","KEGG ID":"C19402","MS1 Composite Spectrum":"(173.0817, 6845.16)(174.0852, 977.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyl sulfone","Annotations":"Dimethyl sulfone [ C2 H6 O2 S, overall=77.06, db=77.06, CAS ID=67-71-0, KEGG ID=C11142, METLIN ID=7236, HMP ID=HMDB04983 ]","CAS Number":"67-71-0","ChEBI ID":"","Compound Name":"Dimethyl sulfone","Ionization mode":"-","Mass":"140.0142","Retention Time":"1.05","Score":"77.06","KEGG ID":"C11142","MS1 Composite Spectrum":"(139.0069, 19595.3)(140.0106, 1031.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H6 O2 S","Frequency":"1","HMP ID":"HMDB04983","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate +5.481","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=60.71, db=60.71, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate +5.481","Ionization mode":"+","Mass":"469.258","Retention Time":"5.481","Score":"60.71","KEGG ID":"C13441","MS1 Composite Spectrum":"(470.2652, 3194.03)(471.2661, 1423.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate +9.182","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=71.14, db=71.14, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate +9.182","Ionization mode":"+","Mass":"469.2572","Retention Time":"9.182","Score":"71.14","KEGG ID":"C13441","MS1 Composite Spectrum":"(470.2645, 3237.62)(471.2686, 1229.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate -3.413","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=61.15, db=61.15, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate -3.413","Ionization mode":"-","Mass":"469.2598","Retention Time":"3.413","Score":"61.15","KEGG ID":"C13441","MS1 Composite Spectrum":"(468.2525, 4475.51)(469.2572, 928.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylenetriurea","Annotations":"Dimethylenetriurea [ C5 H12 N6 O3, overall=54.63, db=54.63, KEGG ID=C06385, METLIN ID=66392 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dimethylenetriurea","Ionization mode":"+","Mass":"226.0801","Retention Time":"3.561","Score":"54.63","KEGG ID":"C06385","MS1 Composite Spectrum":"(227.0874, 6934.79)(228.088, 2372.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"dIMP","Annotations":"dIMP [ C10 H13 N4 O7 P, overall=47.35, db=47.35, CAS ID=3393-18-8, KEGG ID=C06196, METLIN ID=58454, HMP ID=HMDB06555 ]","CAS Number":"3393-18-8","ChEBI ID":"","Compound Name":"dIMP","Ionization mode":"-","Mass":"332.0525","Retention Time":"0.959","Score":"47.35","KEGG ID":"C06196","MS1 Composite Spectrum":"(331.0452, 3511.11)(391.0667, 673.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N4 O7 P","Frequency":"1","HMP ID":"HMDB06555","LMP ID":""},{"Metabolite":"Di-n-hexyl phthalate","Annotations":"Di-n-hexyl phthalate [ C20 H30 O4, overall=83.06, db=83.06, CAS ID=84-75-3, KEGG ID=C14504, METLIN ID=70110 ]","CAS Number":"84-75-3","ChEBI ID":"","Compound Name":"Di-n-hexyl phthalate","Ionization mode":"-","Mass":"334.2137","Retention Time":"7.546","Score":"83.06","KEGG ID":"C14504","MS1 Composite Spectrum":"(333.2064, 7146.13)(334.2097, 1455.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Di-n-hexyl phthalate -9.634","Annotations":"Di-n-hexyl phthalate [ C20 H30 O4, overall=76.18, db=76.18, CAS ID=84-75-3, KEGG ID=C14504, METLIN ID=70110 ]","CAS Number":"84-75-3","ChEBI ID":"","Compound Name":"Di-n-hexyl phthalate -9.634","Ionization mode":"-","Mass":"334.2137","Retention Time":"9.634","Score":"76.18","KEGG ID":"C14504","MS1 Composite Spectrum":"(333.2064, 4042.88)(334.2099, 1136.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dinobuton","Annotations":"Dinobuton [ C14 H18 N2 O7, overall=66.55, db=66.55, CAS ID=973-21-7, KEGG ID=C18721, METLIN ID=72497 ]","CAS Number":"973-21-7","ChEBI ID":"","Compound Name":"Dinobuton","Ionization mode":"-","Mass":"326.1141","Retention Time":"3.082","Score":"66.55","KEGG ID":"C18721","MS1 Composite Spectrum":"(325.1068, 14786.49)(326.1103, 2336.27)(327.1037, 1397.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +6.824","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=73.11, db=73.11, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +6.824","Ionization mode":"+","Mass":"588.295","Retention Time":"6.824","Score":"73.11","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3022, 8676.79)(590.3037, 3264.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +6.978","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=54.15, db=54.15, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +6.978","Ionization mode":"+","Mass":"588.2939","Retention Time":"6.978","Score":"54.15","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3011, 8377.63)(590.3077, 5575.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +9.224","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=58.44, db=58.44, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +9.224","Ionization mode":"+","Mass":"588.2936","Retention Time":"9.224","Score":"58.44","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3009, 2298.55)(590.3046, 1482.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin -6.9","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=67.91, db=67.91, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin -6.9","Ionization mode":"-","Mass":"588.2936","Retention Time":"6.9","Score":"67.91","KEGG ID":"C19704","MS1 Composite Spectrum":"(587.2863, 2118.49)(588.2908, 931.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Di-n-propylphthalate +1.005","Annotations":"Di-n-propylphthalate [ C14 H18 O4, overall=46.48, db=46.48, CAS ID=131-16-8, KEGG ID=C14469, METLIN ID=70086 ]","CAS Number":"131-16-8","ChEBI ID":"","Compound Name":"Di-n-propylphthalate +1.005","Ionization mode":"+","Mass":"250.1195","Retention Time":"1.005","Score":"46.48","KEGG ID":"C14469","MS1 Composite Spectrum":"(233.1147, 2334.99)(273.1092, 5397.14)(251.1269, 1153.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dioscin","Annotations":"Dioscin [ C46 H76 O16, overall=47.08, db=47.08, Lipid ID=LMST01080053, METLIN ID=84210 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dioscin","Ionization mode":"-","Mass":"884.509","Retention Time":"9.234","Score":"47.08","KEGG ID":"","MS1 Composite Spectrum":"(883.5017, 2403.01)(884.5061, 1534.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H76 O16","Frequency":"1","HMP ID":"","LMP ID":"LMST01080053"},{"Metabolite":"Dioxacarb +4.915","Annotations":"Dioxacarb [ C11 H13 N O4, overall=62.99, db=62.99, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb +4.915","Ionization mode":"+","Mass":"223.0855","Retention Time":"4.915","Score":"62.99","KEGG ID":"C18953","MS1 Composite Spectrum":"(246.0746, 7788.81)(224.0927, 39485.21)(225.1035, 5558.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenoxylic acid(DPA)","Annotations":"Diphenoxylic acid(DPA) [ C28 H28 N2 O2, overall=86.21, db=86.21, CAS ID=28782-42-5, KEGG ID=C07871, METLIN ID=2330 ]","CAS Number":"28782-42-5","ChEBI ID":"","Compound Name":"Diphenoxylic acid(DPA)","Ionization mode":"+","Mass":"446.1983","Retention Time":"3.838","Score":"86.21","KEGG ID":"C07871","MS1 Composite Spectrum":"(447.2056, 25674.05)(448.2062, 9066.54)(449.2067, 2117.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H28 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylphosphine Acid","Annotations":"Diphenylphosphine Acid [ C17 H19 O3 P, overall=58.07, db=58.07, CAS ID=71140-70-0, METLIN ID=45330 ]","CAS Number":"71140-70-0","ChEBI ID":"","Compound Name":"Diphenylphosphine Acid","Ionization mode":"+","Mass":"319.1334","Retention Time":"3.528","Score":"58.07","KEGG ID":"","MS1 Composite Spectrum":"(320.1407, 13609.1)(321.1462, 4864.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 O3 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylphosphine isopropyl ester","Annotations":"Diphenylphosphine isopropyl ester [ C20 H25 O3 P, overall=63.47, db=63.47, METLIN ID=45301 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diphenylphosphine isopropyl ester","Ionization mode":"+","Mass":"344.1566","Retention Time":"3.117","Score":"63.47","KEGG ID":"","MS1 Composite Spectrum":"(345.1639, 2004.76)(346.1627, 554.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 O3 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dipyrocetyl","Annotations":"Dipyrocetyl [ C11 H10 O6, overall=43.41, db=43.41, CAS ID=486-79-3, METLIN ID=43821 ]","CAS Number":"486-79-3","ChEBI ID":"","Compound Name":"Dipyrocetyl","Ionization mode":"+","Mass":"238.0477","Retention Time":"3.21","Score":"43.41","KEGG ID":"","MS1 Composite Spectrum":"(239.054, 2041.98)(256.0826, 1875.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Discadenine","Annotations":"Discadenine [ C14 H20 N6 O2, overall=46.47, db=46.47, CAS ID=69832-12-8, KEGG ID=C01804, METLIN ID=64088 ]","CAS Number":"69832-12-8","ChEBI ID":"","Compound Name":"Discadenine","Ionization mode":"+","Mass":"321.1941","Retention Time":"5.564","Score":"46.47","KEGG ID":"C01804","MS1 Composite Spectrum":"(322.2014, 3445.04)(323.193, 1865.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Discadenine +4.283","Annotations":"Discadenine [ C14 H20 N6 O2, overall=64.11, db=64.11, CAS ID=69832-12-8, KEGG ID=C01804, METLIN ID=64088 ]","CAS Number":"69832-12-8","ChEBI ID":"","Compound Name":"Discadenine +4.283","Ionization mode":"+","Mass":"304.1659","Retention Time":"4.283","Score":"64.11","KEGG ID":"C01804","MS1 Composite Spectrum":"(305.1732, 6946.73)(306.1731, 1908.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Disinomenine","Annotations":"Disinomenine [ C38 H44 N2 O8, overall=21.62, db=21.62, KEGG ID=C16954, METLIN ID=71457 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Disinomenine","Ionization mode":"+","Mass":"656.3057","Retention Time":"6.331","Score":"21.62","KEGG ID":"C16954","MS1 Composite Spectrum":"(679.296, 1532.66)(657.312, 1630.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H44 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Disinomenine +6.344","Annotations":"Disinomenine [ C38 H44 N2 O8, overall=61.63, db=61.63, KEGG ID=C16954, METLIN ID=71457 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Disinomenine +6.344","Ionization mode":"+","Mass":"678.2895","Retention Time":"6.344","Score":"61.63","KEGG ID":"C16954","MS1 Composite Spectrum":"(679.2968, 5043.71)(680.2986, 1930.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H44 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Disperse Blue 1 +3.152","Annotations":"Disperse Blue 1 [ C14 H12 N4 O2, overall=69.94, db=69.94, CAS ID=2475-45-8, KEGG ID=C19236, METLIN ID=72959 ]","CAS Number":"2475-45-8","ChEBI ID":"","Compound Name":"Disperse Blue 1 +3.152","Ionization mode":"+","Mass":"285.1228","Retention Time":"3.152","Score":"69.94","KEGG ID":"C19236","MS1 Composite Spectrum":"(286.1301, 8603.93)(287.1321, 1816.07)(288.1324, 1466.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Disperse Blue 1 +4.783","Annotations":"Disperse Blue 1 [ C14 H12 N4 O2, overall=47.61, db=47.61, CAS ID=2475-45-8, KEGG ID=C19236, METLIN ID=72959 ]","CAS Number":"2475-45-8","ChEBI ID":"","Compound Name":"Disperse Blue 1 +4.783","Ionization mode":"+","Mass":"268.0955","Retention Time":"4.783","Score":"47.61","KEGG ID":"C19236","MS1 Composite Spectrum":"(291.0853, 4964.94)(269.1, 1525.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Distemonanthin","Annotations":"Distemonanthin [ C17 H10 O9, overall=79.36, db=79.36, Lipid ID=LMPK12113389, METLIN ID=51801 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Distemonanthin","Ionization mode":"-","Mass":"404.0376","Retention Time":"6.194","Score":"79.36","KEGG ID":"","MS1 Composite Spectrum":"(403.0304, 4199.59)(404.0321, 796.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113389"},{"Metabolite":"Disul","Annotations":"Disul [ C8 H8 Cl2 O5 S, overall=51.83, db=51.83, CAS ID=149-26-8, KEGG ID=C19071, METLIN ID=72819 ]","CAS Number":"149-26-8","ChEBI ID":"","Compound Name":"Disul","Ionization mode":"-","Mass":"285.9466","Retention Time":"1.777","Score":"51.83","KEGG ID":"C19071","MS1 Composite Spectrum":"(284.9394, 3221.31)(285.9401, 832.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 Cl2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diterpenoid EF-D +7.712","Annotations":"Diterpenoid EF-D [ C27 H38 O7, overall=70.22, db=70.22, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ]","CAS Number":"25090-73-7","ChEBI ID":"","Compound Name":"Diterpenoid EF-D +7.712","Ionization mode":"+","Mass":"474.2598","Retention Time":"7.712","Score":"70.22","KEGG ID":"C09086","MS1 Composite Spectrum":"(475.267, 8322.17)(476.2738, 2260.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diterpenoid EF-D +8.957","Annotations":"Diterpenoid EF-D [ C27 H38 O7, overall=63.88, db=63.88, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ]","CAS Number":"25090-73-7","ChEBI ID":"","Compound Name":"Diterpenoid EF-D +8.957","Ionization mode":"+","Mass":"474.259","Retention Time":"8.957","Score":"63.88","KEGG ID":"C09086","MS1 Composite Spectrum":"(475.2662, 7230.61)(476.2725, 1812.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diterpenoid EF-D -8.45","Annotations":"Diterpenoid EF-D [ C27 H38 O7, overall=54.52, db=54.52, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ]","CAS Number":"25090-73-7","ChEBI ID":"","Compound Name":"Diterpenoid EF-D -8.45","Ionization mode":"-","Mass":"474.2577","Retention Time":"8.45","Score":"54.52","KEGG ID":"C09086","MS1 Composite Spectrum":"(473.2505, 7220.47)(474.2537, 1865.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diterpenoid EF-D -9.007","Annotations":"Diterpenoid EF-D [ C27 H38 O7, overall=53.32, db=53.32, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ]","CAS Number":"25090-73-7","ChEBI ID":"","Compound Name":"Diterpenoid EF-D -9.007","Ionization mode":"-","Mass":"474.2579","Retention Time":"9.007","Score":"53.32","KEGG ID":"C09086","MS1 Composite Spectrum":"(473.2506, 3484.15)(474.2544, 1178.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dithianon","Annotations":"Dithianon [ C14 H4 N2 O2 S2, overall=57.40, db=57.40, CAS ID=3347-22-6, KEGG ID=C18574, METLIN ID=72377 ]","CAS Number":"3347-22-6","ChEBI ID":"","Compound Name":"Dithianon","Ionization mode":"+","Mass":"295.9711","Retention Time":"0.842","Score":"57.4","KEGG ID":"C18574","MS1 Composite Spectrum":"(296.9784, 10894.96)(297.9795, 4930.1)(298.9729, 5380.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H4 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diuron","Annotations":"Diuron [ C9 H10 Cl2 N2 O, overall=47.02, db=47.02, CAS ID=330-54-1, KEGG ID=C18428, METLIN ID=44240 ]","CAS Number":"330-54-1","ChEBI ID":"","Compound Name":"Diuron","Ionization mode":"-","Mass":"292.0391","Retention Time":"0.963","Score":"47.02","KEGG ID":"C18428","MS1 Composite Spectrum":"(291.0305, 8087.78)(273.0237, 4006.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 Cl2 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diuron -0.961","Annotations":"Diuron [ C9 H10 Cl2 N2 O, overall=55.56, db=55.56, CAS ID=330-54-1, KEGG ID=C18428, METLIN ID=44240 ]","CAS Number":"330-54-1","ChEBI ID":"","Compound Name":"Diuron -0.961","Ionization mode":"-","Mass":"278.0233","Retention Time":"0.961","Score":"55.56","KEGG ID":"C18428","MS1 Composite Spectrum":"(277.0161, 7405.07)(278.0181, 700.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 Cl2 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Divinylchlorophyll a +12.503","Annotations":"Divinylchlorophyll a [ C55 H70 Mg N4 O5, overall=56.85, db=56.85, CAS ID=, KEGG ID=C11850, METLIN ID=63919 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Divinylchlorophyll a +12.503","Ionization mode":"+","Mass":"907.5447","Retention Time":"12.503","Score":"56.85","KEGG ID":"C11850","MS1 Composite Spectrum":"(908.552, 1839.63)(909.5544, 1372.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H70 Mg N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DL-8-hydroxy stearic acid +13.439","Annotations":"DL-8-hydroxy stearic acid [ C18 H36 O3, overall=37.83, db=37.83, Lipid ID=LMFA01050060, METLIN ID=35438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DL-8-hydroxy stearic acid +13.439","Ionization mode":"+","Mass":"300.2652","Retention Time":"13.439","Score":"37.83","KEGG ID":"","MS1 Composite Spectrum":"(323.2539, 2066.51)(318.3003, 1386.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050060"},{"Metabolite":"DL-Methionine sulfoxide +1.398","Annotations":"DL-Methionine sulfoxide [ C5 H11 N O3 S, overall=44.27, db=44.27, CAS ID=62697-73-8, KEGG ID=, METLIN ID=6428, HMP ID=HMDB02005 ]","CAS Number":"62697-73-8","ChEBI ID":"","Compound Name":"DL-Methionine sulfoxide +1.398","Ionization mode":"+","Mass":"160.0909","Retention Time":"1.398","Score":"44.27","KEGG ID":"","MS1 Composite Spectrum":"(183.079, 4413.47)(343.1729, 3670.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3 S","Frequency":"1","HMP ID":"HMDB02005","LMP ID":""},{"Metabolite":"D-Lombricine","Annotations":"D-Lombricine [ C6 H15 N4 O6 P, overall=42.82, db=42.82, CAS ID=, KEGG ID=C01726, METLIN ID=63423 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Lombricine","Ionization mode":"-","Mass":"270.0734","Retention Time":"1.612","Score":"42.82","KEGG ID":"C01726","MS1 Composite Spectrum":"(269.0645, 2002.79)(329.0898, 1379.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N4 O6 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DMPO +3.407","Annotations":"DMPO [ C6 H11 N O, overall=47.56, db=47.56, CAS ID=3317-61-1, METLIN ID=64638 ]","CAS Number":"3317-61-1","ChEBI ID":"","Compound Name":"DMPO +3.407","Ionization mode":"+","Mass":"113.084","Retention Time":"3.407","Score":"47.56","KEGG ID":"","MS1 Composite Spectrum":"(114.0913, 5176.09)(131.1178, 5592.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DMXB-A +4.209","Annotations":"DMXB-A [ C19 H20 N2 O2, overall=19.16, db=19.16, KEGG ID=C19905, METLIN ID=73425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DMXB-A +4.209","Ionization mode":"+","Mass":"308.1504","Retention Time":"4.209","Score":"19.16","KEGG ID":"C19905","MS1 Composite Spectrum":"(331.1407, 2030.74)(309.1562, 2177.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Docosahexaenoyl Glycine","Annotations":"Docosahexaenoyl Glycine [ C24 H35 N O3, overall=78.08, db=78.08, CAS ID=132850-40-9, METLIN ID=62993 ]","CAS Number":"132850-40-9","ChEBI ID":"","Compound Name":"Docosahexaenoyl Glycine","Ionization mode":"+","Mass":"407.2442","Retention Time":"5.437","Score":"78.08","KEGG ID":"","MS1 Composite Spectrum":"(408.2515, 10060.61)(409.2562, 2263.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dodeca-2(e),4(e)-dienoic acid isobutylamide","Annotations":"Dodeca-2(e),4(e)-dienoic acid isobutylamide [ C16 H29 N O, overall=83.65, db=83.65, CAS ID=, METLIN ID=84957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dodeca-2(e),4(e)-dienoic acid isobutylamide","Ionization mode":"+","Mass":"268.2515","Retention Time":"7.471","Score":"83.65","KEGG ID":"","MS1 Composite Spectrum":"(269.2588, 12288.13)(270.2625, 2657.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dodeca-2(e),4(e)-dienoic acid isobutylamide +8.194","Annotations":"Dodeca-2(e),4(e)-dienoic acid isobutylamide [ C16 H29 N O, overall=97.25, db=97.25, CAS ID=, METLIN ID=84957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dodeca-2(e),4(e)-dienoic acid isobutylamide +8.194","Ionization mode":"+","Mass":"268.2521","Retention Time":"8.194","Score":"97.25","KEGG ID":"","MS1 Composite Spectrum":"(269.2594, 112009.61)(270.2628, 19028.51)(271.2663, 2495.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol +6.132","Annotations":"Doisynoestrol [ C19 H22 O3, overall=69.77, db=69.77, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol +6.132","Ionization mode":"+","Mass":"298.1551","Retention Time":"6.132","Score":"69.77","KEGG ID":"C15453","MS1 Composite Spectrum":"(299.1624, 9503.56)(300.169, 2378.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol +6.63","Annotations":"Doisynoestrol [ C19 H22 O3, overall=73.42, db=73.42, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol +6.63","Ionization mode":"+","Mass":"298.157","Retention Time":"6.63","Score":"73.42","KEGG ID":"C15453","MS1 Composite Spectrum":"(299.1642, 6665.55)(300.1684, 1937.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol +6.968","Annotations":"Doisynoestrol [ C19 H22 O3, overall=72.78, db=72.78, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol +6.968","Ionization mode":"+","Mass":"298.1586","Retention Time":"6.968","Score":"72.78","KEGG ID":"C15453","MS1 Composite Spectrum":"(299.1658, 4641.32)(300.1678, 1172.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dolasetron","Annotations":"Dolasetron [ C19 H20 N2 O3, overall=45.66, db=45.66, CAS ID=115956-12-2, KEGG ID=C07866, METLIN ID=2347 ]","CAS Number":"115956-12-2","ChEBI ID":"","Compound Name":"Dolasetron","Ionization mode":"+","Mass":"324.1497","Retention Time":"1.62","Score":"45.66","KEGG ID":"C07866","MS1 Composite Spectrum":"(325.159, 2371.9)(342.182, 2592.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"dolichodial","Annotations":"dolichodial [ C10 H14 O2, overall=46.59, db=46.59, KEGG ID=C09777, METLIN ID=53306 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dolichodial","Ionization mode":"-","Mass":"166.0991","Retention Time":"5.244","Score":"46.59","KEGG ID":"C09777","MS1 Composite Spectrum":"(165.0924, 1031.11)(225.1128, 4063.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dolichyl b-D-glucosyl phosphate -10.616","Annotations":"Dolichyl b-D-glucosyl phosphate [ C21 H39 O9 P, overall=34.05, db=34.05, CAS ID=220496-27-5, KEGG ID=C01246, METLIN ID=5969, HMP ID=HMDB01054 ]","CAS Number":"220496-27-5","ChEBI ID":"","Compound Name":"Dolichyl b-D-glucosyl phosphate -10.616","Ionization mode":"-","Mass":"526.2506","Retention Time":"10.616","Score":"34.05","KEGG ID":"C01246","MS1 Composite Spectrum":"(525.2433, 2793.95)(526.2448, 1129.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 O9 P","Frequency":"1","HMP ID":"HMDB01054","LMP ID":""},{"Metabolite":"Dolichyl diphosphate","Annotations":"Dolichyl diphosphate [ C12 H26 O7 P2, overall=37.71, db=37.71, CAS ID=37247-98-6, KEGG ID=C00621, METLIN ID=6290, HMP ID=HMDB01513 ]","CAS Number":"37247-98-6","ChEBI ID":"","Compound Name":"Dolichyl diphosphate","Ionization mode":"+","Mass":"344.1129","Retention Time":"4.32","Score":"37.71","KEGG ID":"C00621","MS1 Composite Spectrum":"(367.1027, 1907.9)(345.1195, 1788.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O7 P2","Frequency":"1","HMP ID":"HMDB01513","LMP ID":""},{"Metabolite":"dolichyl D-xylosyl phosphates +12.33","Annotations":"dolichyl D-xylosyl phosphates [ C30 H53 O8 P, overall=63.61, db=63.61, Lipid ID=LMPR03080011, KEGG ID=C01191, METLIN ID=53859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dolichyl D-xylosyl phosphates +12.33","Ionization mode":"+","Mass":"572.351","Retention Time":"12.33","Score":"63.61","KEGG ID":"C01191","MS1 Composite Spectrum":"(573.3583, 8734.24)(574.3609, 2744.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H53 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMPR03080011"},{"Metabolite":"Domoic acid","Annotations":"Domoic acid [ C15 H21 N O6, overall=31.17, db=31.17, CAS ID=14277-97-5, KEGG ID=C13732, METLIN ID=69666 ]","CAS Number":"14277-97-5","ChEBI ID":"","Compound Name":"Domoic acid","Ionization mode":"+","Mass":"329.1499","Retention Time":"3.104","Score":"31.17","KEGG ID":"C13732","MS1 Composite Spectrum":"(312.1466, 4239.52)(330.157, 1210.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dopamine 3-O-sulfate","Annotations":"Dopamine 3-O-sulfate [ C8 H11 N O5 S, overall=43.99, db=43.99, CAS ID=51317-41-0, KEGG ID=C13690, METLIN ID=58380, HMP ID=HMDB06275 ]","CAS Number":"51317-41-0","ChEBI ID":"","Compound Name":"Dopamine 3-O-sulfate","Ionization mode":"+","Mass":"233.0368","Retention Time":"3.042","Score":"43.99","KEGG ID":"C13690","MS1 Composite Spectrum":"(256.0261, 1154.32)(234.044, 3021.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O5 S","Frequency":"1","HMP ID":"HMDB06275","LMP ID":""},{"Metabolite":"Dopamine quinone","Annotations":"Dopamine quinone [ C8 H9 N O2, overall=47.57, db=47.57, CAS ID=50673-96-6, KEGG ID=C17755, METLIN ID=64470 ]","CAS Number":"50673-96-6","ChEBI ID":"","Compound Name":"Dopamine quinone","Ionization mode":"+","Mass":"134.0369","Retention Time":"1.041","Score":"47.57","KEGG ID":"C17755","MS1 Composite Spectrum":"(152.0707, 6327.08)(286.1068, 1358.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dopamine quinone +1.625","Annotations":"Dopamine quinone [ C8 H9 N O2, overall=47.57, db=47.57, CAS ID=50673-96-6, KEGG ID=C17755, METLIN ID=64470 ]","CAS Number":"50673-96-6","ChEBI ID":"","Compound Name":"Dopamine quinone +1.625","Ionization mode":"+","Mass":"129.081","Retention Time":"1.625","Score":"47.57","KEGG ID":"C17755","MS1 Composite Spectrum":"(152.0707, 3221.53)(281.1479, 1762.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dorzolamide","Annotations":"Dorzolamide [ C10 H16 N2 O4 S3, overall=60.96, db=60.96, CAS ID=120279-96-1, KEGG ID=C06969, METLIN ID=2393 ]","CAS Number":"120279-96-1","ChEBI ID":"","Compound Name":"Dorzolamide","Ionization mode":"-","Mass":"370.0347","Retention Time":"4.16","Score":"60.96","KEGG ID":"C06969","MS1 Composite Spectrum":"(369.0274, 24024.82)(370.0308, 4357.74)(371.0304, 1840.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dorzolamide -4.452","Annotations":"Dorzolamide [ C10 H16 N2 O4 S3, overall=49.37, db=49.37, CAS ID=120279-96-1, KEGG ID=C06969, METLIN ID=2393 ]","CAS Number":"120279-96-1","ChEBI ID":"","Compound Name":"Dorzolamide -4.452","Ionization mode":"-","Mass":"370.0346","Retention Time":"4.452","Score":"49.37","KEGG ID":"C06969","MS1 Composite Spectrum":"(369.0273, 20973.1)(370.0306, 3580.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dothistromin -4.458","Annotations":"Dothistromin [ C18 H12 O9, overall=70.17, db=70.17, CAS ID=31456-72-1, KEGG ID=C10334, METLIN ID=68254 ]","CAS Number":"31456-72-1","ChEBI ID":"","Compound Name":"Dothistromin -4.458","Ionization mode":"-","Mass":"372.0477","Retention Time":"4.458","Score":"70.17","KEGG ID":"C10334","MS1 Composite Spectrum":"(371.0404, 3245.66)(372.041, 793.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H12 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Doxapram","Annotations":"Doxapram [ C24 H30 N2 O2, overall=45.64, db=45.64, CAS ID=309-29-5, METLIN ID=2435 ]","CAS Number":"309-29-5","ChEBI ID":"","Compound Name":"Doxapram","Ionization mode":"+","Mass":"378.23","Retention Time":"13.729","Score":"45.64","KEGG ID":"","MS1 Composite Spectrum":"(401.2191, 2234.34)(396.2643, 1478.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Doxapram -10.004","Annotations":"Doxapram [ C24 H30 N2 O2, overall=60.04, db=60.04, CAS ID=309-29-5, METLIN ID=2435 ]","CAS Number":"309-29-5","ChEBI ID":"","Compound Name":"Doxapram -10.004","Ionization mode":"-","Mass":"424.2368","Retention Time":"10.004","Score":"60.04","KEGG ID":"","MS1 Composite Spectrum":"(423.2295, 4325.91)(424.2342, 1523.96)(425.2284, 1484.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Doxepin +5.049","Annotations":"Doxepin [ C19 H21 N O, overall=70.35, db=70.35, CAS ID=1668-19-5, KEGG ID=C06971, METLIN ID=2463 ]","CAS Number":"1668-19-5","ChEBI ID":"","Compound Name":"Doxepin +5.049","Ionization mode":"+","Mass":"301.145","Retention Time":"5.049","Score":"70.35","KEGG ID":"C06971","MS1 Composite Spectrum":"(302.1524, 58363.38)(303.1544, 7473.78)(603.2957, 6569.17)(604.2984, 2737.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Pantethine","Annotations":"D-Pantethine [ C22 H42 N4 O8 S2, overall=47.47, db=47.47, CAS ID=16816-67-4, KEGG ID=C12661, METLIN ID=58175, HMP ID=HMDB03828 ]","CAS Number":"16816-67-4","ChEBI ID":"","Compound Name":"D-Pantethine","Ionization mode":"+","Mass":"554.2445","Retention Time":"5.134","Score":"47.47","KEGG ID":"C12661","MS1 Composite Spectrum":"(577.2345, 1495.47)(555.2514, 2969.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 N4 O8 S2","Frequency":"1","HMP ID":"HMDB03828","LMP ID":""},{"Metabolite":"D-Phenyllactic acid +1.635","Annotations":"D-Phenyllactic acid [ C9 H10 O3, overall=20.12, db=20.12, METLIN ID=5547, HMP ID=HMDB00563 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phenyllactic acid +1.635","Ionization mode":"+","Mass":"166.0607","Retention Time":"1.635","Score":"20.12","KEGG ID":"","MS1 Composite Spectrum":"(184.0941, 3158.16)(333.1295, 2861.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O3","Frequency":"1","HMP ID":"HMDB00563","LMP ID":""},{"Metabolite":"DPPP","Annotations":"DPPP [ C28 H19 P, overall=62.74, db=62.74, CAS ID=110231-30-6, METLIN ID=64850 ]","CAS Number":"110231-30-6","ChEBI ID":"","Compound Name":"DPPP","Ionization mode":"-","Mass":"432.1252","Retention Time":"1.15","Score":"62.74","KEGG ID":"","MS1 Composite Spectrum":"(431.1179, 3270.73)(432.1211, 1092.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H19 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DPPP -3.193","Annotations":"DPPP [ C28 H19 P, overall=65.94, db=65.94, CAS ID=110231-30-6, METLIN ID=64850 ]","CAS Number":"110231-30-6","ChEBI ID":"","Compound Name":"DPPP -3.193","Ionization mode":"-","Mass":"432.1255","Retention Time":"3.193","Score":"65.94","KEGG ID":"","MS1 Composite Spectrum":"(431.1182, 2352.65)(432.1247, 813.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H19 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Thevetose +1.554","Annotations":"D-Thevetose [ C7 H14 O5, overall=43.02, db=43.02, KEGG ID=C16287, METLIN ID=71174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Thevetose +1.554","Ionization mode":"+","Mass":"178.0849","Retention Time":"1.554","Score":"43.02","KEGG ID":"C16287","MS1 Composite Spectrum":"(201.0743, 7982.52)(179.0917, 4302.91)(196.1187, 3143.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"dTMP","Annotations":"dTMP [ C10 H15 N2 O8 P, overall=57.42, db=57.42, CAS ID=365-07-1, KEGG ID=C00364, METLIN ID=3451 ]","CAS Number":"365-07-1","ChEBI ID":"","Compound Name":"dTMP","Ionization mode":"-","Mass":"322.0565","Retention Time":"1.397","Score":"57.42","KEGG ID":"C00364","MS1 Composite Spectrum":"(321.0492, 3354.18)(322.054, 817.72)(323.0474, 764.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N2 O8 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Urobilin","Annotations":"D-Urobilin [ C33 H40 N4 O6, overall=58.06, db=58.06, CAS ID=3947-38-4, KEGG ID=C05795, METLIN ID=58223, HMP ID=HMDB04161 ]","CAS Number":"3947-38-4","ChEBI ID":"","Compound Name":"D-Urobilin","Ionization mode":"-","Mass":"634.3002","Retention Time":"7.163","Score":"58.06","KEGG ID":"C05795","MS1 Composite Spectrum":"(633.2929, 1836.77)(634.2943, 1115.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"1","HMP ID":"HMDB04161","LMP ID":""},{"Metabolite":"dXTP","Annotations":"dXTP [ C10 H15 N4 O14 P3, overall=82.84, db=82.84, KEGG ID=C01348, METLIN ID=65585 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dXTP","Ionization mode":"+","Mass":"507.9799","Retention Time":"6.232","Score":"82.84","KEGG ID":"C01348","MS1 Composite Spectrum":"(508.9872, 10828.44)(509.9898, 1516.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N4 O14 P3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dyphylline +1.191","Annotations":"Dyphylline [ C10 H14 N4 O4, overall=83.63, db=83.63, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ]","CAS Number":"479-18-5","ChEBI ID":"","Compound Name":"Dyphylline +1.191","Ionization mode":"+","Mass":"276.0828","Retention Time":"1.191","Score":"83.63","KEGG ID":"C07819","MS1 Composite Spectrum":"(277.09, 60622.96)(278.0939, 7255.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Echitovenine -7.5","Annotations":"Echitovenine [ C23 H28 N2 O4, overall=42.45, db=42.45, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Echitovenine -7.5","Ionization mode":"-","Mass":"396.2039","Retention Time":"7.5","Score":"42.45","KEGG ID":"C11784","MS1 Composite Spectrum":"(395.1962, 2035.64)(441.2035, 765.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ecklonialactone A","Annotations":"Ecklonialactone A [ C18 H26 O3, overall=61.63, db=61.63, METLIN ID=65409 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ecklonialactone A","Ionization mode":"+","Mass":"312.1679","Retention Time":"6.994","Score":"61.63","KEGG ID":"","MS1 Composite Spectrum":"(313.1752, 4881.36)(314.1819, 1305.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ecklonialactone A +4.672","Annotations":"Ecklonialactone A [ C18 H26 O3, overall=68.17, db=68.17, METLIN ID=65409 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ecklonialactone A +4.672","Ionization mode":"+","Mass":"312.1681","Retention Time":"4.672","Score":"68.17","KEGG ID":"","MS1 Composite Spectrum":"(313.1754, 8280.11)(314.1781, 1925.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ectocarpen","Annotations":"Ectocarpen [ C11 H16, overall=47.58, db=47.58, CAS ID=33156-93-3, KEGG ID=C16993, METLIN ID=71487 ]","CAS Number":"33156-93-3","ChEBI ID":"","Compound Name":"Ectocarpen","Ionization mode":"+","Mass":"170.1066","Retention Time":"1.622","Score":"47.58","KEGG ID":"C16993","MS1 Composite Spectrum":"(171.1145, 2799.22)(341.2183, 2259.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"edetate -0.961","Annotations":"edetate [ C10 H16 N2 O8, overall=83.03, db=83.03, CAS ID=, KEGG ID=C00284, METLIN ID=4007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"edetate -0.961","Ionization mode":"-","Mass":"292.0897","Retention Time":"0.961","Score":"83.03","KEGG ID":"C00284","MS1 Composite Spectrum":"(291.0824, 15849.93)(292.0854, 1190.03)(293.0849, 1021.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Eicosapentaenoic Acid ethyl ester","Annotations":"Eicosapentaenoic Acid ethyl ester [ C22 H34 O2, overall=82.13, db=82.13, KEGG ID=C16184, METLIN ID=45153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Eicosapentaenoic Acid ethyl ester","Ionization mode":"+","Mass":"352.2393","Retention Time":"9.992","Score":"82.13","KEGG ID":"C16184","MS1 Composite Spectrum":"(353.2466, 16490.82)(354.2507, 4599.62)(355.2448, 1152.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Elaeokanine C +5.514","Annotations":"Elaeokanine C [ C12 H21 N O2, overall=46.66, db=46.66, CAS ID=33023-03-9, KEGG ID=C10592, METLIN ID=68413 ]","CAS Number":"33023-03-9","ChEBI ID":"","Compound Name":"Elaeokanine C +5.514","Ionization mode":"+","Mass":"211.157","Retention Time":"5.514","Score":"46.66","KEGG ID":"C10592","MS1 Composite Spectrum":"(212.1651, 1616.82)(229.1906, 4954.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Elaeokanine C +7.209","Annotations":"Elaeokanine C [ C12 H21 N O2, overall=60.10, db=60.10, CAS ID=33023-03-9, KEGG ID=C10592, METLIN ID=68413 ]","CAS Number":"33023-03-9","ChEBI ID":"","Compound Name":"Elaeokanine C +7.209","Ionization mode":"+","Mass":"211.1581","Retention Time":"7.209","Score":"60.1","KEGG ID":"C10592","MS1 Composite Spectrum":"(212.1654, 11451.82)(213.1616, 2705.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Elatin(flavonoid)","Annotations":"Elatin(flavonoid) [ C27 H30 O15, overall=64.03, db=64.03, Lipid ID=LMPK12110501, METLIN ID=48932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Elatin(flavonoid)","Ionization mode":"-","Mass":"594.1562","Retention Time":"8.34","Score":"64.03","KEGG ID":"","MS1 Composite Spectrum":"(593.1492, 2463.69)(594.1528, 903.15)(639.1538, 1089.84)(640.1582, 796.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O15","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110501"},{"Metabolite":"Enantiomultijugin","Annotations":"Enantiomultijugin [ C24 H22 O7, overall=75.38, db=75.38, Lipid ID=LMPK12110156, METLIN ID=48589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Enantiomultijugin","Ionization mode":"-","Mass":"422.1356","Retention Time":"7.682","Score":"75.38","KEGG ID":"","MS1 Composite Spectrum":"(421.1283, 4274.49)(422.1323, 1321.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110156"},{"Metabolite":"Endomorphin-1","Annotations":"Endomorphin-1 [ C34 H38 N6 O5, overall=33.58, db=33.58, CAS ID=189388-22-5, KEGG ID=, METLIN ID=58308, HMP ID=HMDB05773 ]","CAS Number":"189388-22-5","ChEBI ID":"","Compound Name":"Endomorphin-1","Ionization mode":"+","Mass":"610.2927","Retention Time":"6.927","Score":"33.58","KEGG ID":"","MS1 Composite Spectrum":"(611.2999, 5176.07)(612.3072, 3454.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N6 O5","Frequency":"1","HMP ID":"HMDB05773","LMP ID":""},{"Metabolite":"Endothal -1.386","Annotations":"Endothal [ C8 H10 O5, overall=12.92, db=12.92, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -1.386","Ionization mode":"-","Mass":"186.0555","Retention Time":"1.386","Score":"12.92","KEGG ID":"C18724","MS1 Composite Spectrum":"(185.0471, 2046.79)(231.0545, 2226.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal -1.388","Annotations":"Endothal [ C8 H10 O5, overall=37.65, db=37.65, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -1.388","Ionization mode":"-","Mass":"232.0595","Retention Time":"1.388","Score":"37.65","KEGG ID":"C18724","MS1 Composite Spectrum":"(231.0525, 2114.82)(213.041, 1513.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal -1.617","Annotations":"Endothal [ C8 H10 O5, overall=46.90, db=46.90, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -1.617","Ionization mode":"-","Mass":"232.0605","Retention Time":"1.617","Score":"46.9","KEGG ID":"C18724","MS1 Composite Spectrum":"(231.0514, 1589.51)(291.0768, 1256.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal -4.026","Annotations":"Endothal [ C8 H10 O5, overall=78.25, db=78.25, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -4.026","Ionization mode":"-","Mass":"186.0529","Retention Time":"4.026","Score":"78.25","KEGG ID":"C18724","MS1 Composite Spectrum":"(185.0456, 4221.11)(186.0508, 522.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine +1.622","Annotations":"Enicoflavine [ C10 H13 N O4, overall=20.56, db=20.56, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine +1.622","Ionization mode":"+","Mass":"211.0873","Retention Time":"1.622","Score":"20.56","KEGG ID":"C09946","MS1 Composite Spectrum":"(212.0945, 9769.94)(213.0912, 1779.86)(229.1212, 12719.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine +1.666","Annotations":"Enicoflavine [ C10 H13 N O4, overall=73.12, db=73.12, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine +1.666","Ionization mode":"+","Mass":"211.0861","Retention Time":"1.666","Score":"73.12","KEGG ID":"C09946","MS1 Composite Spectrum":"(212.0934, 22332.93)(213.0958, 3222.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ent-8-epi-15-D2c-IsoP","Annotations":"ent-8-epi-15-D2c-IsoP [ C20 H32 O5, overall=62.48, db=62.48, Lipid ID=LMFA03110128, METLIN ID=75171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-8-epi-15-D2c-IsoP","Ionization mode":"-","Mass":"352.2243","Retention Time":"6.914","Score":"62.48","KEGG ID":"","MS1 Composite Spectrum":"(351.217, 2278.02)(352.2193, 799.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03110128"},{"Metabolite":"Entacapone","Annotations":"Entacapone [ C15 H16 N2 O5, overall=41.48, db=41.48, CAS ID=130929-57-6, KEGG ID=C07943, METLIN ID=62873, HMP ID=HMDB12226 ]","CAS Number":"130929-57-6","ChEBI ID":"","Compound Name":"Entacapone","Ionization mode":"-","Mass":"175.0564","Retention Time":"1.628","Score":"41.48","KEGG ID":"C07943","MS1 Composite Spectrum":"(349.1055, 2688.59)(174.049, 1015.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 N2 O5","Frequency":"1","HMP ID":"HMDB12226","LMP ID":""},{"Metabolite":"ent-Corey PG-Lactone Diol","Annotations":"ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=24.99, db=24.99, METLIN ID=64780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Corey PG-Lactone Diol","Ionization mode":"+","Mass":"290.1479","Retention Time":"1.722","Score":"24.99","KEGG ID":"","MS1 Composite Spectrum":"(291.1552, 9031.08)(292.1538, 4377.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ent-Corey PG-Lactone Diol +5.711","Annotations":"ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=43.42, db=43.42, METLIN ID=64780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Corey PG-Lactone Diol +5.711","Ionization mode":"+","Mass":"268.1685","Retention Time":"5.711","Score":"43.42","KEGG ID":"","MS1 Composite Spectrum":"(251.1655, 1583.27)(269.1758, 5360.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ent-Epifisetinidol-4beta-ol","Annotations":"ent-Epifisetinidol-4beta-ol [ C15 H14 O6, overall=70.16, db=70.16, Lipid ID=LMPK12020182, METLIN ID=47398 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Epifisetinidol-4beta-ol","Ionization mode":"-","Mass":"290.0783","Retention Time":"4.334","Score":"70.16","KEGG ID":"","MS1 Composite Spectrum":"(289.0711, 2883.02)(290.0749, 744.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020182"},{"Metabolite":"ent-Epifisetinidol-4beta-ol -5.232","Annotations":"ent-Epifisetinidol-4beta-ol [ C15 H14 O6, overall=65.60, db=65.60, Lipid ID=LMPK12020182, METLIN ID=47398 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Epifisetinidol-4beta-ol -5.232","Ionization mode":"-","Mass":"290.0814","Retention Time":"5.232","Score":"65.6","KEGG ID":"","MS1 Composite Spectrum":"(289.0742, 7358.81)(290.0784, 1051.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020182"},{"Metabolite":"EPA","Annotations":"EPA [ C10 H13 N O, overall=24.64, db=24.64, CAS ID=5465-00-9, KEGG ID=C11487, METLIN ID=69063 ]","CAS Number":"5465-00-9","ChEBI ID":"","Compound Name":"EPA","Ionization mode":"+","Mass":"163.1014","Retention Time":"5.811","Score":"24.64","KEGG ID":"C11487","MS1 Composite Spectrum":"(186.0913, 3135.55)(164.1069, 1653.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ephedroxane","Annotations":"Ephedroxane [ C11 H13 N O2, overall=71.39, db=71.39, CAS ID=16251-46-0, KEGG ID=C17902, METLIN ID=71935 ]","CAS Number":"16251-46-0","ChEBI ID":"","Compound Name":"Ephedroxane","Ionization mode":"+","Mass":"191.0954","Retention Time":"3.201","Score":"71.39","KEGG ID":"C17902","MS1 Composite Spectrum":"(192.1019, 1834.69)(209.1292, 41934.96)(210.1303, 8182.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Epibatidine +1.186","Annotations":"Epibatidine [ C11 H13 Cl N2, overall=49.56, db=49.56, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ]","CAS Number":"140111-52-0","ChEBI ID":"","Compound Name":"Epibatidine +1.186","Ionization mode":"+","Mass":"208.0781","Retention Time":"1.186","Score":"49.56","KEGG ID":"C11690","MS1 Composite Spectrum":"(209.0853, 8821.21)(210.0853, 2434.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Epibatidine +3.444","Annotations":"Epibatidine [ C11 H13 Cl N2, overall=43.53, db=43.53, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ]","CAS Number":"140111-52-0","ChEBI ID":"","Compound Name":"Epibatidine +3.444","Ionization mode":"+","Mass":"208.0771","Retention Time":"3.444","Score":"43.53","KEGG ID":"C11690","MS1 Composite Spectrum":"(226.1115, 3233.38)(434.1861, 1351.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Epibatidine +5.808","Annotations":"Epibatidine [ C11 H13 Cl N2, overall=44.29, db=44.29, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ]","CAS Number":"140111-52-0","ChEBI ID":"","Compound Name":"Epibatidine +5.808","Ionization mode":"+","Mass":"208.0753","Retention Time":"5.808","Score":"44.29","KEGG ID":"C11690","MS1 Composite Spectrum":"(209.0809, 1502.53)(226.1097, 3401.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Epigallocatechin 3-O-p-coumarate","Annotations":"Epigallocatechin 3-O-p-coumarate [ C24 H20 O9, overall=73.47, db=73.47, Lipid ID=LMPK12020117, METLIN ID=47333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epigallocatechin 3-O-p-coumarate","Ionization mode":"-","Mass":"452.1094","Retention Time":"6.192","Score":"73.47","KEGG ID":"","MS1 Composite Spectrum":"(451.1021, 3195.69)(452.1047, 915.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H20 O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020117"},{"Metabolite":"Epigallocatechin-(4beta-8)-epicatechin-3-O-gallate ester","Annotations":"Epigallocatechin-(4beta-8)-epicatechin-3-O-gallate ester [ C37 H30 O17, overall=40.66, db=40.66, Lipid ID=LMPK12030008, KEGG ID=C10223, METLIN ID=47506 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epigallocatechin-(4beta-8)-epicatechin-3-O-gallate ester","Ionization mode":"+","Mass":"768.1341","Retention Time":"6.64","Score":"40.66","KEGG ID":"C10223","MS1 Composite Spectrum":"(769.1413, 12145.99)(770.1396, 1218.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H30 O17","Frequency":"1","HMP ID":"","LMP ID":"LMPK12030008"},{"Metabolite":"Epinine","Annotations":"Epinine [ C9 H13 N O2, overall=55.47, db=55.47, CAS ID=501-15-5, KEGG ID=C07453, METLIN ID=66649 ]","CAS Number":"501-15-5","ChEBI ID":"","Compound Name":"Epinine","Ionization mode":"+","Mass":"167.0946","Retention Time":"3.321","Score":"55.47","KEGG ID":"C07453","MS1 Composite Spectrum":"(168.1018, 6118.79)(169.0992, 1207.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Epithienamycin B","Annotations":"Epithienamycin B [ C13 H16 N2 O5 S, overall=97.12, db=97.12, KEGG ID=C17396, METLIN ID=71661 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epithienamycin B","Ionization mode":"+","Mass":"312.0784","Retention Time":"4.161","Score":"97.12","KEGG ID":"C17396","MS1 Composite Spectrum":"(335.0677, 19656.59)(336.0711, 3606.53)(313.0857, 46470.01)(314.0885, 7568.82)(315.087, 3146.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Epithienamycin D","Annotations":"Epithienamycin D [ C13 H16 N2 O5 S, overall=68.25, db=68.25, CAS ID=65322-98-7, KEGG ID=C17398, METLIN ID=71663 ]","CAS Number":"65322-98-7","ChEBI ID":"","Compound Name":"Epithienamycin D","Ionization mode":"-","Mass":"312.077","Retention Time":"4.152","Score":"68.25","KEGG ID":"C17398","MS1 Composite Spectrum":"(311.0697, 6110.29)(312.0736, 1256.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"epi-Tulipinolide diepoxide","Annotations":"epi-Tulipinolide diepoxide [ C17 H22 O6, overall=58.70, db=58.70, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ]","CAS Number":"39815-40-2","ChEBI ID":"","Compound Name":"epi-Tulipinolide diepoxide","Ionization mode":"+","Mass":"322.1448","Retention Time":"3.049","Score":"58.7","KEGG ID":"C09568","MS1 Composite Spectrum":"(323.1521, 6984.99)(324.1544, 1796.73)(325.1449, 1690.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"epi-Tulipinolide diepoxide +4.98","Annotations":"epi-Tulipinolide diepoxide [ C17 H22 O6, overall=82.79, db=82.79, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ]","CAS Number":"39815-40-2","ChEBI ID":"","Compound Name":"epi-Tulipinolide diepoxide +4.98","Ionization mode":"+","Mass":"339.1689","Retention Time":"4.98","Score":"82.79","KEGG ID":"C09568","MS1 Composite Spectrum":"(340.1762, 6949.85)(341.1799, 1347.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"epi-Tulipinolide diepoxide +6.958","Annotations":"epi-Tulipinolide diepoxide [ C17 H22 O6, overall=65.62, db=65.62, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ]","CAS Number":"39815-40-2","ChEBI ID":"","Compound Name":"epi-Tulipinolide diepoxide +6.958","Ionization mode":"+","Mass":"339.1689","Retention Time":"6.958","Score":"65.62","KEGG ID":"C09568","MS1 Composite Spectrum":"(340.1761, 6630.39)(341.1805, 1976.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Epothilone A","Annotations":"Epothilone A [ C26 H39 N O6 S, overall=62.10, db=62.10, Lipid ID=LMPK04000040, KEGG ID=C12153, METLIN ID=41005 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epothilone A","Ionization mode":"-","Mass":"493.2489","Retention Time":"6.587","Score":"62.1","KEGG ID":"C12153","MS1 Composite Spectrum":"(492.2417, 2676.3)(493.2456, 1086.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H39 N O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000040"},{"Metabolite":"Epoxycandidone","Annotations":"Epoxycandidone [ C22 H24 O5, overall=71.41, db=71.41, Lipid ID=LMPK12140181, METLIN ID=52670 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epoxycandidone","Ionization mode":"-","Mass":"368.1647","Retention Time":"7.077","Score":"71.41","KEGG ID":"","MS1 Composite Spectrum":"(367.1574, 3173.42)(368.1597, 740.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140181"},{"Metabolite":"Equilin sulfate","Annotations":"Equilin sulfate [ C18 H20 O5 S, overall=46.01, db=46.01, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ]","CAS Number":"16680-47-0","ChEBI ID":"","Compound Name":"Equilin sulfate","Ionization mode":"-","Mass":"348.1038","Retention Time":"1.042","Score":"46.01","KEGG ID":"C13416","MS1 Composite Spectrum":"(347.0966, 3395.99)(407.1176, 1485.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Equilin sulfate +1.336","Annotations":"Equilin sulfate [ C18 H20 O5 S, overall=45.61, db=45.61, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ]","CAS Number":"16680-47-0","ChEBI ID":"","Compound Name":"Equilin sulfate +1.336","Ionization mode":"+","Mass":"326.1185","Retention Time":"1.336","Score":"45.61","KEGG ID":"C13416","MS1 Composite Spectrum":"(349.1096, 2625.35)(344.1494, 1677.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Equilin sulfate +1.629","Annotations":"Equilin sulfate [ C18 H20 O5 S, overall=44.19, db=44.19, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ]","CAS Number":"16680-47-0","ChEBI ID":"","Compound Name":"Equilin sulfate +1.629","Ionization mode":"+","Mass":"348.1041","Retention Time":"1.629","Score":"44.19","KEGG ID":"C13416","MS1 Composite Spectrum":"(349.1115, 7192.9)(366.1367, 1337.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Equilin sulfate -1.064","Annotations":"Equilin sulfate [ C18 H20 O5 S, overall=76.13, db=76.13, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ]","CAS Number":"16680-47-0","ChEBI ID":"","Compound Name":"Equilin sulfate -1.064","Ionization mode":"-","Mass":"348.1042","Retention Time":"1.064","Score":"76.13","KEGG ID":"C13416","MS1 Composite Spectrum":"(347.097, 4391.23)(348.1004, 982.28)(349.0991, 757.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ergine","Annotations":"Ergine [ C16 H17 N3 O, overall=54.28, db=54.28, CAS ID=478-94-4, KEGG ID=C09160, METLIN ID=67474 ]","CAS Number":"478-94-4","ChEBI ID":"","Compound Name":"Ergine","Ionization mode":"-","Mass":"313.1435","Retention Time":"7.616","Score":"54.28","KEGG ID":"C09160","MS1 Composite Spectrum":"(312.1362, 3332.5)(313.1429, 1001.87)(314.1351, 1244.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ergoline-1-carboxaldehyde, 8-(hydroxymethyl)-10-methoxy-6-methyl-, (8b)-","Annotations":"Ergoline-1-carboxaldehyde, 8-(hydroxymethyl)-10-methoxy-6-methyl-, (8b)- [ C18 H22 N2 O3, overall=81.07, db=81.07, CAS ID=105115-77-3, METLIN ID=1520 ]","CAS Number":"105115-77-3","ChEBI ID":"","Compound Name":"Ergoline-1-carboxaldehyde, 8-(hydroxymethyl)-10-methoxy-6-methyl-, (8b)-","Ionization mode":"+","Mass":"314.163","Retention Time":"3.656","Score":"81.07","KEGG ID":"","MS1 Composite Spectrum":"(315.1703, 5264.59)(316.1733, 1316.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Erioflorin methacrylate +1.39","Annotations":"Erioflorin methacrylate [ C23 H28 O7, overall=31.16, db=31.16, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ]","CAS Number":"50816-66-5","ChEBI ID":"","Compound Name":"Erioflorin methacrylate +1.39","Ionization mode":"+","Mass":"416.1858","Retention Time":"1.39","Score":"31.16","KEGG ID":"C09413","MS1 Composite Spectrum":"(417.1936, 2246.74)(434.2186, 1486.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Erioflorin methacrylate +1.618","Annotations":"Erioflorin methacrylate [ C23 H28 O7, overall=50.08, db=50.08, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ]","CAS Number":"50816-66-5","ChEBI ID":"","Compound Name":"Erioflorin methacrylate +1.618","Ionization mode":"+","Mass":"416.187","Retention Time":"1.618","Score":"50.08","KEGG ID":"C09413","MS1 Composite Spectrum":"(417.1951, 1661.43)(434.2205, 3913.59)(435.2086, 1633.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Erioflorin methacrylate -6.391","Annotations":"Erioflorin methacrylate [ C23 H28 O7, overall=76.59, db=76.59, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ]","CAS Number":"50816-66-5","ChEBI ID":"","Compound Name":"Erioflorin methacrylate -6.391","Ionization mode":"-","Mass":"416.1849","Retention Time":"6.391","Score":"76.59","KEGG ID":"C09413","MS1 Composite Spectrum":"(415.1776, 3433.69)(416.1803, 945.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Erioflorin methacrylate -7.404","Annotations":"Erioflorin methacrylate [ C23 H28 O7, overall=68.92, db=68.92, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ]","CAS Number":"50816-66-5","ChEBI ID":"","Compound Name":"Erioflorin methacrylate -7.404","Ionization mode":"-","Mass":"416.1859","Retention Time":"7.404","Score":"68.92","KEGG ID":"C09413","MS1 Composite Spectrum":"(415.1786, 1977.02)(416.1806, 549.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Eriosemaone C","Annotations":"Eriosemaone C [ C31 H30 O8, overall=60.02, db=60.02, Lipid ID=LMPK12140004, METLIN ID=52494 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Eriosemaone C","Ionization mode":"-","Mass":"576.1995","Retention Time":"7.183","Score":"60.02","KEGG ID":"","MS1 Composite Spectrum":"(575.1909, 2574.9)(576.192, 1052.79)(557.187, 865.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H30 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140004"},{"Metabolite":"Erosnin","Annotations":"Erosnin [ C18 H8 O6, overall=79.15, db=79.15, Lipid ID=LMPK12090021, METLIN ID=48335 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosnin","Ionization mode":"-","Mass":"320.0317","Retention Time":"0.961","Score":"79.15","KEGG ID":"","MS1 Composite Spectrum":"(319.0244, 3969.55)(320.0275, 966.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H8 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12090021"},{"Metabolite":"Erosone -1.384","Annotations":"Erosone [ C20 H16 O6, overall=54.25, db=54.25, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone -1.384","Ionization mode":"-","Mass":"370.1022","Retention Time":"1.384","Score":"54.25","KEGG ID":"","MS1 Composite Spectrum":"(369.0962, 589.6)(351.0842, 5096.61)(352.0869, 1363.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Erosone -1.607","Annotations":"Erosone [ C20 H16 O6, overall=50.61, db=50.61, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone -1.607","Ionization mode":"-","Mass":"352.0925","Retention Time":"1.607","Score":"50.61","KEGG ID":"","MS1 Composite Spectrum":"(351.0852, 4617.16)(352.0912, 552.25)(353.0882, 696.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Erosone -1.612","Annotations":"Erosone [ C20 H16 O6, overall=70.78, db=70.78, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone -1.612","Ionization mode":"-","Mass":"370.1032","Retention Time":"1.612","Score":"70.78","KEGG ID":"","MS1 Composite Spectrum":"(369.0957, 698.44)(351.0854, 4095.59)(352.0893, 1046.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Eruberin C","Annotations":"Eruberin C [ C31 H42 O15, overall=55.78, db=55.78, Lipid ID=LMPK12020172, METLIN ID=47388 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Eruberin C","Ionization mode":"-","Mass":"714.2697","Retention Time":"4.004","Score":"55.78","KEGG ID":"","MS1 Composite Spectrum":"(713.2624, 1973.8)(714.2686, 682.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H42 O15","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020172"},{"Metabolite":"Erybraedin E","Annotations":"Erybraedin E [ C22 H20 O4, overall=78.22, db=78.22, Lipid ID=LMPK12070010, METLIN ID=48099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erybraedin E","Ionization mode":"+","Mass":"366.1458","Retention Time":"0.945","Score":"78.22","KEGG ID":"","MS1 Composite Spectrum":"(349.1425, 37771.79)(350.1458, 6115.03)(351.1531, 2911.12)(367.1528, 3010.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12070010"},{"Metabolite":"Erythroxanthin sulfate","Annotations":"Erythroxanthin sulfate [ C40 H54 O7 S, overall=50.73, db=50.73, Lipid ID=LMPR01070147, METLIN ID=41402 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erythroxanthin sulfate","Ionization mode":"+","Mass":"678.3565","Retention Time":"13.833","Score":"50.73","KEGG ID":"","MS1 Composite Spectrum":"(679.3638, 3949.04)(680.3655, 1781.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H54 O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMPR01070147"},{"Metabolite":"Eseridine","Annotations":"Eseridine [ C15 H21 N3 O3, overall=62.50, db=62.50, CAS ID=25573-43-7, KEGG ID=C09176, METLIN ID=67489 ]","CAS Number":"25573-43-7","ChEBI ID":"","Compound Name":"Eseridine","Ionization mode":"+","Mass":"308.1853","Retention Time":"3.887","Score":"62.5","KEGG ID":"C09176","MS1 Composite Spectrum":"(309.1926, 3711.14)(310.1942, 1215.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Esmolol","Annotations":"Esmolol [ C16 H25 N O4, overall=62.73, db=62.73, CAS ID=103598-03-4, KEGG ID=C06980, METLIN ID=2576 ]","CAS Number":"103598-03-4","ChEBI ID":"","Compound Name":"Esmolol","Ionization mode":"+","Mass":"317.159","Retention Time":"3.081","Score":"62.73","KEGG ID":"C06980","MS1 Composite Spectrum":"(318.1663, 6837.79)(319.1722, 2077.24)(320.1713, 1813.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Esprocarb","Annotations":"Esprocarb [ C15 H23 N O S, overall=49.63, db=49.63, CAS ID=85785-20-2, KEGG ID=C14526, METLIN ID=70127 ]","CAS Number":"85785-20-2","ChEBI ID":"","Compound Name":"Esprocarb","Ionization mode":"+","Mass":"265.1528","Retention Time":"1.398","Score":"49.63","KEGG ID":"C14526","MS1 Composite Spectrum":"(248.1495, 13484.89)(249.1452, 4308.84)(288.1428, 5048.38)(266.1592, 4472.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate","Annotations":"Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate [ C18 H25 O5 P, overall=47.28, db=47.28, KEGG ID=C15424, METLIN ID=70893 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate","Ionization mode":"+","Mass":"352.1439","Retention Time":"6.841","Score":"47.28","KEGG ID":"C15424","MS1 Composite Spectrum":"(375.1347, 1524.12)(353.1509, 4503.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.333","Annotations":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=73.02, db=73.02, KEGG ID=C15382, METLIN ID=70852 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.333","Ionization mode":"+","Mass":"436.1857","Retention Time":"10.333","Score":"73.02","KEGG ID":"C15382","MS1 Composite Spectrum":"(437.193, 8283.12)(438.1971, 2808.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.682","Annotations":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=65.56, db=65.56, KEGG ID=C15382, METLIN ID=70852 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.682","Ionization mode":"+","Mass":"436.1863","Retention Time":"10.682","Score":"65.56","KEGG ID":"C15382","MS1 Composite Spectrum":"(437.1936, 4472.85)(438.1965, 1796.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.966","Annotations":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=80.85, db=80.85, KEGG ID=C15382, METLIN ID=70852 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.966","Ionization mode":"+","Mass":"436.1868","Retention Time":"10.966","Score":"80.85","KEGG ID":"C15382","MS1 Composite Spectrum":"(437.194, 4872.19)(438.1976, 1328.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +9.992","Annotations":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=62.64, db=62.64, KEGG ID=C15382, METLIN ID=70852 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +9.992","Ionization mode":"+","Mass":"436.1861","Retention Time":"9.992","Score":"62.64","KEGG ID":"C15382","MS1 Composite Spectrum":"(437.1934, 4360.8)(438.1968, 1933.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estradiol acetate","Annotations":"Estradiol acetate [ C20 H26 O3, overall=43.21, db=43.21, CAS ID=4245-41-4, METLIN ID=43499 ]","CAS Number":"4245-41-4","ChEBI ID":"","Compound Name":"Estradiol acetate","Ionization mode":"+","Mass":"332.1983","Retention Time":"5.982","Score":"43.21","KEGG ID":"","MS1 Composite Spectrum":"(315.1943, 1944.88)(333.2061, 1860.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estradiol-17-phenylpropionate","Annotations":"Estradiol-17-phenylpropionate [ C27 H32 O3, overall=58.24, db=58.24, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ]","CAS Number":"26443-03-8","ChEBI ID":"","Compound Name":"Estradiol-17-phenylpropionate","Ionization mode":"+","Mass":"426.2204","Retention Time":"1.622","Score":"58.24","KEGG ID":"C14645","MS1 Composite Spectrum":"(427.2277, 11334.32)(428.231, 2746.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estradiol-17-phenylpropionate +9.99","Annotations":"Estradiol-17-phenylpropionate [ C27 H32 O3, overall=85.42, db=85.42, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ]","CAS Number":"26443-03-8","ChEBI ID":"","Compound Name":"Estradiol-17-phenylpropionate +9.99","Ionization mode":"+","Mass":"404.2354","Retention Time":"9.99","Score":"85.42","KEGG ID":"C14645","MS1 Composite Spectrum":"(427.2247, 48365.63)(428.2279, 12480.85)(429.2275, 4879.1)(430.2299, 695.6)(831.4505, 2278.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estramustine phosphate","Annotations":"Estramustine phosphate [ C23 H32 Cl2 N O6 P, overall=32.35, db=32.35, CAS ID=52205-73-9, KEGG ID=C13031, METLIN ID=69525 ]","CAS Number":"52205-73-9","ChEBI ID":"","Compound Name":"Estramustine phosphate","Ionization mode":"+","Mass":"519.134","Retention Time":"13.15","Score":"32.35","KEGG ID":"C13031","MS1 Composite Spectrum":"(520.1413, 3713.24)(521.1375, 2627.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32 Cl2 N O6 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Estriol Methyl Ether +3.882","Annotations":"Estriol Methyl Ether [ C19 H26 O3, overall=29.93, db=29.93, CAS ID=1474-53-9, KEGG ID=C15216, METLIN ID=43542 ]","CAS Number":"1474-53-9","ChEBI ID":"","Compound Name":"Estriol Methyl Ether +3.882","Ionization mode":"+","Mass":"302.1851","Retention Time":"3.882","Score":"29.93","KEGG ID":"C15216","MS1 Composite Spectrum":"(325.1749, 3999.9)(303.1908, 2433.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"estrone 3-sulfate","Annotations":"estrone 3-sulfate [ C18 H22 O5 S, overall=47.20, db=47.20, Lipid ID=LMST02010043, CAS ID=481-97-0, KEGG ID=C02538, METLIN ID=3556, HMP ID=HMDB01425 ]","CAS Number":"481-97-0","ChEBI ID":"","Compound Name":"estrone 3-sulfate","Ionization mode":"+","Mass":"350.1198","Retention Time":"1.118","Score":"47.2","KEGG ID":"C02538","MS1 Composite Spectrum":"(351.1257, 2632.4)(368.1558, 1710.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O5 S","Frequency":"1","HMP ID":"HMDB01425","LMP ID":"LMST02010043"},{"Metabolite":"Etacelasil","Annotations":"Etacelasil [ C11 H25 Cl O6 Si, overall=36.73, db=36.73, CAS ID=37894-46-5, KEGG ID=C19131, METLIN ID=72873 ]","CAS Number":"37894-46-5","ChEBI ID":"","Compound Name":"Etacelasil","Ionization mode":"-","Mass":"316.1138","Retention Time":"1.387","Score":"36.73","KEGG ID":"C19131","MS1 Composite Spectrum":"(315.1048, 1055.62)(361.1122, 3428.25)(362.1123, 930.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H25 Cl O6 Si","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethacrynic acid M1","Annotations":"Ethacrynic acid M1 [ C16 H21 N O6 S, overall=91.07, db=91.07, CAS ID=, METLIN ID=2585 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ethacrynic acid M1","Ionization mode":"-","Mass":"355.1075","Retention Time":"6.428","Score":"91.07","KEGG ID":"","MS1 Composite Spectrum":"(354.1002, 8466.53)(355.1034, 1645.66)(356.1025, 785.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethacrynic acid M1 -6.495","Annotations":"Ethacrynic acid M1 [ C16 H21 N O6 S, overall=94.51, db=94.51, CAS ID=, METLIN ID=2585 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ethacrynic acid M1 -6.495","Ionization mode":"-","Mass":"355.1078","Retention Time":"6.495","Score":"94.51","KEGG ID":"","MS1 Composite Spectrum":"(354.1006, 30213.25)(355.1035, 5606.71)(356.1013, 1498.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethadione +1.394","Annotations":"Ethadione [ C7 H11 N O3, overall=6.67, db=6.67, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ]","CAS Number":"520-77-4","ChEBI ID":"","Compound Name":"Ethadione +1.394","Ionization mode":"+","Mass":"157.0762","Retention Time":"1.394","Score":"6.67","KEGG ID":"C17724","MS1 Composite Spectrum":"(180.0665, 1718.68)(158.0835, 2717.64)(315.1591, 4026.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethadione +2.143","Annotations":"Ethadione [ C7 H11 N O3, overall=47.31, db=47.31, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ]","CAS Number":"520-77-4","ChEBI ID":"","Compound Name":"Ethadione +2.143","Ionization mode":"+","Mass":"157.0748","Retention Time":"2.143","Score":"47.31","KEGG ID":"C17724","MS1 Composite Spectrum":"(180.0659, 1819.21)(158.0814, 2634.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethambutol","Annotations":"Ethambutol [ C10 H24 N2 O2, overall=82.50, db=82.50, CAS ID=74-55-5, KEGG ID=C06984, METLIN ID=2587 ]","CAS Number":"74-55-5","ChEBI ID":"","Compound Name":"Ethambutol","Ionization mode":"+","Mass":"204.1842","Retention Time":"0.926","Score":"82.5","KEGG ID":"C06984","MS1 Composite Spectrum":"(205.1915, 15724.46)(206.1956, 2218.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethidimuron","Annotations":"Ethidimuron [ C7 H12 N4 O3 S2, overall=53.10, db=53.10, CAS ID=30043-49-3, KEGG ID=C19092, METLIN ID=72834 ]","CAS Number":"30043-49-3","ChEBI ID":"","Compound Name":"Ethidimuron","Ionization mode":"-","Mass":"264.0334","Retention Time":"0.964","Score":"53.1","KEGG ID":"C19092","MS1 Composite Spectrum":"(263.0262, 10585.58)(264.0325, 1419.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N4 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethionamide","Annotations":"Ethionamide [ C8 H10 N2 S, overall=88.37, db=88.37, CAS ID=536-33-4, KEGG ID=C07665, METLIN ID=2591 ]","CAS Number":"536-33-4","ChEBI ID":"","Compound Name":"Ethionamide","Ionization mode":"-","Mass":"166.0553","Retention Time":"5.601","Score":"88.37","KEGG ID":"C07665","MS1 Composite Spectrum":"(165.0481, 110911.51)(166.0513, 12396.44)(167.0538, 1467.06)(211.0528, 1553.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethirimol","Annotations":"Ethirimol [ C11 H19 N3 O, overall=58.29, db=58.29, CAS ID=23947-60-6, KEGG ID=C18828, METLIN ID=72593 ]","CAS Number":"23947-60-6","ChEBI ID":"","Compound Name":"Ethirimol","Ionization mode":"+","Mass":"209.1528","Retention Time":"4.229","Score":"58.29","KEGG ID":"C18828","MS1 Composite Spectrum":"(210.1601, 5864.92)(211.1605, 1519.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethirimol +0.936","Annotations":"Ethirimol [ C11 H19 N3 O, overall=28.29, db=28.29, CAS ID=23947-60-6, KEGG ID=C18828, METLIN ID=72593 ]","CAS Number":"23947-60-6","ChEBI ID":"","Compound Name":"Ethirimol +0.936","Ionization mode":"+","Mass":"209.1504","Retention Time":"0.936","Score":"28.29","KEGG ID":"C18828","MS1 Composite Spectrum":"(232.1387, 1712.67)(210.1578, 11979.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethopropazine +3.226","Annotations":"Ethopropazine [ C19 H24 N2 S, overall=59.47, db=59.47, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ]","CAS Number":"1094-08-2","ChEBI ID":"","Compound Name":"Ethopropazine +3.226","Ionization mode":"+","Mass":"312.1678","Retention Time":"3.226","Score":"59.47","KEGG ID":"D03276","MS1 Composite Spectrum":"(313.1751, 5892.48)(314.1733, 1682.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethopropazine +3.655","Annotations":"Ethopropazine [ C19 H24 N2 S, overall=45.86, db=45.86, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ]","CAS Number":"1094-08-2","ChEBI ID":"","Compound Name":"Ethopropazine +3.655","Ionization mode":"+","Mass":"312.1681","Retention Time":"3.655","Score":"45.86","KEGG ID":"D03276","MS1 Composite Spectrum":"(313.1753, 3803.52)(314.1701, 2333.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethosuximide","Annotations":"Ethosuximide [ C7 H11 N O2, overall=47.49, db=47.49, CAS ID=77-67-8, KEGG ID=C07505, METLIN ID=2595 ]","CAS Number":"77-67-8","ChEBI ID":"","Compound Name":"Ethosuximide","Ionization mode":"+","Mass":"141.0789","Retention Time":"3.579","Score":"47.49","KEGG ID":"C07505","MS1 Composite Spectrum":"(142.0864, 14650.9)(283.1603, 1890.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethoxyquin","Annotations":"Ethoxyquin [ C14 H19 N O, overall=70.17, db=70.17, CAS ID=91-53-2, METLIN ID=44287 ]","CAS Number":"91-53-2","ChEBI ID":"","Compound Name":"Ethoxyquin","Ionization mode":"+","Mass":"239.1286","Retention Time":"3.037","Score":"70.17","KEGG ID":"","MS1 Composite Spectrum":"(240.1359, 25687.1)(241.137, 5946.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethoxyquin +3.666","Annotations":"Ethoxyquin [ C14 H19 N O, overall=60.39, db=60.39, CAS ID=91-53-2, METLIN ID=44287 ]","CAS Number":"91-53-2","ChEBI ID":"","Compound Name":"Ethoxyquin +3.666","Ionization mode":"+","Mass":"239.1277","Retention Time":"3.666","Score":"60.39","KEGG ID":"","MS1 Composite Spectrum":"(240.135, 6505.19)(241.1423, 1737.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate","Annotations":"Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate [ C14 H15 N O4, overall=52.10, db=52.10, CAS ID=57056-57-2, METLIN ID=44535 ]","CAS Number":"57056-57-2","ChEBI ID":"","Compound Name":"Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate","Ionization mode":"+","Mass":"261.1005","Retention Time":"0.975","Score":"52.1","KEGG ID":"","MS1 Composite Spectrum":"(262.1078, 10149.24)(263.1215, 2215.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate +3.328","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=79.77, db=79.77, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ]","CAS Number":"52304-36-6","ChEBI ID":"","Compound Name":"Ethyl 3-(N-butylacetamido)propionate +3.328","Ionization mode":"+","Mass":"215.1525","Retention Time":"3.328","Score":"79.77","KEGG ID":"C18830","MS1 Composite Spectrum":"(216.1598, 11634.57)(217.1615, 1893.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate +3.631","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=60.48, db=60.48, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ]","CAS Number":"52304-36-6","ChEBI ID":"","Compound Name":"Ethyl 3-(N-butylacetamido)propionate +3.631","Ionization mode":"+","Mass":"215.1546","Retention Time":"3.631","Score":"60.48","KEGG ID":"C18830","MS1 Composite Spectrum":"(238.1443, 18291.12)(239.1474, 2234.53)(216.1587, 2914.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl isobutyl ketone -6.946","Annotations":"Ethyl isobutyl ketone [ C7 H14 O, overall=47.50, db=47.50, CAS ID=623-56-3, METLIN ID=58329, HMP ID=HMDB05841 ]","CAS Number":"623-56-3","ChEBI ID":"","Compound Name":"Ethyl isobutyl ketone -6.946","Ionization mode":"-","Mass":"114.1046","Retention Time":"6.946","Score":"47.5","KEGG ID":"","MS1 Composite Spectrum":"(113.0971, 805.33)(159.1028, 3330.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O","Frequency":"1","HMP ID":"HMDB05841","LMP ID":""},{"Metabolite":"Ethyl methanesulfonate","Annotations":"Ethyl methanesulfonate [ C3 H8 O3 S, overall=98.53, db=98.53, CAS ID=62-50-0, KEGG ID=C19239, METLIN ID=72962 ]","CAS Number":"62-50-0","ChEBI ID":"","Compound Name":"Ethyl methanesulfonate","Ionization mode":"-","Mass":"170.0251","Retention Time":"1.384","Score":"98.53","KEGG ID":"C19239","MS1 Composite Spectrum":"(169.0178, 44456.54)(170.0207, 2803.5)(171.0164, 1972.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl phenothiazine-2-carbamate","Annotations":"Ethyl phenothiazine-2-carbamate [ C15 H14 N2 O2 S, overall=42.45, db=42.45, CAS ID=37711-29-8, METLIN ID=1352 ]","CAS Number":"37711-29-8","ChEBI ID":"","Compound Name":"Ethyl phenothiazine-2-carbamate","Ionization mode":"-","Mass":"286.0764","Retention Time":"1.386","Score":"42.45","KEGG ID":"","MS1 Composite Spectrum":"(571.1458, 1004.13)(285.0691, 1429.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl syringate +5.005","Annotations":"Ethyl syringate [ C11 H14 O5, overall=42.90, db=42.90, CAS ID=3943-80-4, METLIN ID=84963 ]","CAS Number":"3943-80-4","ChEBI ID":"","Compound Name":"Ethyl syringate +5.005","Ionization mode":"+","Mass":"226.0853","Retention Time":"5.005","Score":"42.9","KEGG ID":"","MS1 Composite Spectrum":"(249.0744, 6799.31)(244.1194, 2230.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-imidazole carboxylate +1.708","Annotations":"Ethyl-imidazole carboxylate [ C6 H8 N2 O2, overall=47.60, db=47.60, CAS ID=23785-21-9, METLIN ID=2646 ]","CAS Number":"23785-21-9","ChEBI ID":"","Compound Name":"Ethyl-imidazole carboxylate +1.708","Ionization mode":"+","Mass":"123.0324","Retention Time":"1.708","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(141.0658, 5391.02)(264.1011, 2622.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-L-NIO +1.399","Annotations":"Ethyl-L-NIO [ C9 H19 N3 O2, overall=44.24, db=44.24, CAS ID=150403-97-7, METLIN ID=45488 ]","CAS Number":"150403-97-7","ChEBI ID":"","Compound Name":"Ethyl-L-NIO +1.399","Ionization mode":"+","Mass":"201.147","Retention Time":"1.399","Score":"44.24","KEGG ID":"","MS1 Composite Spectrum":"(224.1361, 6275.63)(202.1544, 6227.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-p-coumarate +5.081","Annotations":"Ethyl-p-coumarate [ C11 H12 O3, overall=51.35, db=51.35, CAS ID=2979-06-8, METLIN ID=84964 ]","CAS Number":"6/8/2979","ChEBI ID":"","Compound Name":"Ethyl-p-coumarate +5.081","Ionization mode":"+","Mass":"192.0795","Retention Time":"5.081","Score":"51.35","KEGG ID":"","MS1 Composite Spectrum":"(193.0858, 1436.03)(210.1133, 34766.8)(211.123, 6856.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Euchretin A","Annotations":"Euchretin A [ C30 H30 O7, overall=60.73, db=60.73, Lipid ID=LMPK12160011, METLIN ID=53190 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Euchretin A","Ionization mode":"-","Mass":"562.2172","Retention Time":"7.863","Score":"60.73","KEGG ID":"","MS1 Composite Spectrum":"(561.2099, 2318.78)(562.2152, 698.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H30 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12160011"},{"Metabolite":"Euchretin B","Annotations":"Euchretin B [ C25 H24 O7, overall=79.88, db=79.88, Lipid ID=LMPK12160007, METLIN ID=53186 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Euchretin B","Ionization mode":"-","Mass":"436.153","Retention Time":"4.336","Score":"79.88","KEGG ID":"","MS1 Composite Spectrum":"(435.1457, 3810.81)(436.1488, 940.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12160007"},{"Metabolite":"Euphornin -6.55","Annotations":"Euphornin [ C33 H44 O9, overall=84.33, db=84.33, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ]","CAS Number":"80454-47-3","ChEBI ID":"","Compound Name":"Euphornin -6.55","Ionization mode":"-","Mass":"584.3007","Retention Time":"6.55","Score":"84.33","KEGG ID":"C19991","MS1 Composite Spectrum":"(583.2934, 7967.4)(584.2964, 2681.09)(585.2951, 1023.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Euphornin -7.081","Annotations":"Euphornin [ C33 H44 O9, overall=62.49, db=62.49, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ]","CAS Number":"80454-47-3","ChEBI ID":"","Compound Name":"Euphornin -7.081","Ionization mode":"-","Mass":"584.3011","Retention Time":"7.081","Score":"62.49","KEGG ID":"C19991","MS1 Composite Spectrum":"(583.2938, 3017.39)(584.295, 1237.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Euxanthone -6.659","Annotations":"Euxanthone [ C13 H8 O4, overall=85.12, db=85.12, CAS ID=529-61-3, KEGG ID=C10061, METLIN ID=68103 ]","CAS Number":"529-61-3","ChEBI ID":"","Compound Name":"Euxanthone -6.659","Ionization mode":"-","Mass":"228.042","Retention Time":"6.659","Score":"85.12","KEGG ID":"C10061","MS1 Composite Spectrum":"(227.0347, 5699.99)(228.0378, 920.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Evadol +0.93","Annotations":"Evadol [ C16 H19 N O3, overall=47.34, db=47.34, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ]","CAS Number":"5934-19-0","ChEBI ID":"","Compound Name":"Evadol +0.93","Ionization mode":"+","Mass":"128.0558","Retention Time":"0.93","Score":"47.34","KEGG ID":"C15360","MS1 Composite Spectrum":"(151.0489, 1393.48)(129.0638, 2577.97)(274.1435, 3111.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Evadol +3.74","Annotations":"Evadol [ C16 H19 N O3, overall=66.67, db=66.67, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ]","CAS Number":"5934-19-0","ChEBI ID":"","Compound Name":"Evadol +3.74","Ionization mode":"+","Mass":"273.1365","Retention Time":"3.74","Score":"66.67","KEGG ID":"C15360","MS1 Composite Spectrum":"(296.1233, 1618.85)(291.1707, 8468.46)(292.1649, 1913.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Evadol +7.802","Annotations":"Evadol [ C16 H19 N O3, overall=78.10, db=78.10, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ]","CAS Number":"5934-19-0","ChEBI ID":"","Compound Name":"Evadol +7.802","Ionization mode":"+","Mass":"273.1379","Retention Time":"7.802","Score":"78.1","KEGG ID":"C15360","MS1 Composite Spectrum":"(274.1451, 8832.46)(275.1482, 1836.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Evasterioside A","Annotations":"Evasterioside A [ C33 H56 O12 S, overall=63.91, db=63.91, Lipid ID=LMST05050012, METLIN ID=84932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Evasterioside A","Ionization mode":"-","Mass":"676.349","Retention Time":"5.5","Score":"63.91","KEGG ID":"","MS1 Composite Spectrum":"(675.3417, 3895.24)(676.3464, 1461.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H56 O12 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05050012"},{"Metabolite":"Evasterioside C","Annotations":"Evasterioside C [ C31 H52 O12 S, overall=55.53, db=55.53, Lipid ID=LMST05050008, METLIN ID=84928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Evasterioside C","Ionization mode":"+","Mass":"670.3019","Retention Time":"6.942","Score":"55.53","KEGG ID":"","MS1 Composite Spectrum":"(671.3091, 3208.0)(672.3078, 1431.64)(673.3165, 1328.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H52 O12 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05050008"},{"Metabolite":"Evasterioside E","Annotations":"Evasterioside E [ C37 H64 O13, overall=63.97, db=63.97, Lipid ID=LMST05050010, METLIN ID=84930 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Evasterioside E","Ionization mode":"+","Mass":"716.435","Retention Time":"6.386","Score":"63.97","KEGG ID":"","MS1 Composite Spectrum":"(717.4423, 8173.26)(718.4457, 1984.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H64 O13","Frequency":"1","HMP ID":"","LMP ID":"LMST05050010"},{"Metabolite":"F4-Neuroprostane (7-series) +7.082","Annotations":"F4-Neuroprostane (7-series) [ C22 H34 O5, overall=29.50, db=29.50, KEGG ID=C13819, METLIN ID=69717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"F4-Neuroprostane (7-series) +7.082","Ionization mode":"+","Mass":"378.2384","Retention Time":"7.082","Score":"29.5","KEGG ID":"C13819","MS1 Composite Spectrum":"(401.2305, 1176.29)(396.2716, 2678.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fabianine","Annotations":"Fabianine [ C14 H21 N O, overall=83.53, db=83.53, CAS ID=6871-51-8, KEGG ID=C09949, METLIN ID=68036 ]","CAS Number":"6871-51-8","ChEBI ID":"","Compound Name":"Fabianine","Ionization mode":"+","Mass":"241.1435","Retention Time":"4.223","Score":"83.53","KEGG ID":"C09949","MS1 Composite Spectrum":"(242.1508, 16176.94)(243.1543, 2137.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine +1.611","Annotations":"Fagomine [ C6 H13 N O3, overall=47.42, db=47.42, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +1.611","Ionization mode":"+","Mass":"147.0896","Retention Time":"1.611","Score":"47.42","KEGG ID":"C10144","MS1 Composite Spectrum":"(317.1677, 1986.33)(148.097, 4151.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Famciclovir +1.622","Annotations":"Famciclovir [ C14 H19 N5 O4, overall=27.54, db=27.54, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ]","CAS Number":"104227-87-4","ChEBI ID":"","Compound Name":"Famciclovir +1.622","Ionization mode":"+","Mass":"321.1438","Retention Time":"1.622","Score":"27.54","KEGG ID":"C06993","MS1 Composite Spectrum":"(322.1511, 5292.36)(323.1496, 1972.13)(324.1452, 2253.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Famciclovir +3.053","Annotations":"Famciclovir [ C14 H19 N5 O4, overall=55.11, db=55.11, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ]","CAS Number":"104227-87-4","ChEBI ID":"","Compound Name":"Famciclovir +3.053","Ionization mode":"+","Mass":"343.1258","Retention Time":"3.053","Score":"55.11","KEGG ID":"C06993","MS1 Composite Spectrum":"(344.1331, 3305.09)(345.1339, 1671.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Famciclovir +7.872","Annotations":"Famciclovir [ C14 H19 N5 O4, overall=45.70, db=45.70, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ]","CAS Number":"104227-87-4","ChEBI ID":"","Compound Name":"Famciclovir +7.872","Ionization mode":"+","Mass":"316.1871","Retention Time":"7.872","Score":"45.7","KEGG ID":"C06993","MS1 Composite Spectrum":"(339.1783, 2180.36)(334.219, 2026.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Farfugin A +3.318","Annotations":"Farfugin A [ C15 H18 O, overall=73.20, db=73.20, METLIN ID=53416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Farfugin A +3.318","Ionization mode":"+","Mass":"236.1167","Retention Time":"3.318","Score":"73.2","KEGG ID":"","MS1 Composite Spectrum":"(237.1239, 13560.09)(238.1272, 3091.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Farnesyl Thiosalicylic Acid","Annotations":"Farnesyl Thiosalicylic Acid [ C22 H30 O2 S, overall=45.63, db=45.63, CAS ID=162520-00-5, METLIN ID=45270 ]","CAS Number":"162520-00-5","ChEBI ID":"","Compound Name":"Farnesyl Thiosalicylic Acid","Ionization mode":"+","Mass":"358.1959","Retention Time":"1.026","Score":"45.63","KEGG ID":"","MS1 Composite Spectrum":"(381.1867, 2800.63)(359.2014, 2062.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Farnesyl Thiosalicylic Acid +0.95","Annotations":"Farnesyl Thiosalicylic Acid [ C22 H30 O2 S, overall=65.11, db=65.11, CAS ID=162520-00-5, METLIN ID=45270 ]","CAS Number":"162520-00-5","ChEBI ID":"","Compound Name":"Farnesyl Thiosalicylic Acid +0.95","Ionization mode":"+","Mass":"380.1788","Retention Time":"0.95","Score":"65.11","KEGG ID":"","MS1 Composite Spectrum":"(381.186, 4709.46)(382.187, 1422.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fasoracetam","Annotations":"Fasoracetam [ C10 H16 N2 O2, overall=45.60, db=45.60, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ]","CAS Number":"110958-19-5","ChEBI ID":"","Compound Name":"Fasoracetam","Ionization mode":"+","Mass":"196.1215","Retention Time":"1.396","Score":"45.6","KEGG ID":"C13311","MS1 Composite Spectrum":"(415.2293, 1143.98)(197.1291, 3117.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fasoracetam +1.398","Annotations":"Fasoracetam [ C10 H16 N2 O2, overall=46.12, db=46.12, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ]","CAS Number":"110958-19-5","ChEBI ID":"","Compound Name":"Fasoracetam +1.398","Ionization mode":"+","Mass":"87.0701","Retention Time":"1.398","Score":"46.12","KEGG ID":"C13311","MS1 Composite Spectrum":"(110.0602, 1551.8)(197.1279, 2980.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fasoracetam +3.599","Annotations":"Fasoracetam [ C10 H16 N2 O2, overall=70.57, db=70.57, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ]","CAS Number":"110958-19-5","ChEBI ID":"","Compound Name":"Fasoracetam +3.599","Ionization mode":"+","Mass":"196.1217","Retention Time":"3.599","Score":"70.57","KEGG ID":"C13311","MS1 Composite Spectrum":"(197.129, 15531.2)(198.1293, 2798.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fasoracetam +3.893","Annotations":"Fasoracetam [ C10 H16 N2 O2, overall=67.06, db=67.06, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ]","CAS Number":"110958-19-5","ChEBI ID":"","Compound Name":"Fasoracetam +3.893","Ionization mode":"+","Mass":"196.1213","Retention Time":"3.893","Score":"67.06","KEGG ID":"C13311","MS1 Composite Spectrum":"(197.1286, 10451.84)(198.1263, 1861.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Felbamate monocarboxylate -3.113","Annotations":"Felbamate monocarboxylate [ C10 H11 N O4, overall=69.41, db=69.41, CAS ID=139262-66-1, KEGG ID=C16591, METLIN ID=2658 ]","CAS Number":"139262-66-1","ChEBI ID":"","Compound Name":"Felbamate monocarboxylate -3.113","Ionization mode":"-","Mass":"255.0739","Retention Time":"3.113","Score":"69.41","KEGG ID":"C16591","MS1 Composite Spectrum":"(254.0666, 4891.99)(255.0726, 941.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenamisal","Annotations":"Fenamisal [ C13 H11 N O3, overall=52.32, db=52.32, CAS ID=133-11-9, METLIN ID=43838 ]","CAS Number":"133-11-9","ChEBI ID":"","Compound Name":"Fenamisal","Ionization mode":"-","Mass":"229.076","Retention Time":"1.383","Score":"52.32","KEGG ID":"","MS1 Composite Spectrum":"(228.0688, 2764.5)(229.0772, 986.16)(230.0675, 2476.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenbufen","Annotations":"Fenbufen [ C16 H14 O3, overall=64.52, db=64.52, CAS ID=36330-85-5, METLIN ID=2677 ]","CAS Number":"36330-85-5","ChEBI ID":"","Compound Name":"Fenbufen","Ionization mode":"+","Mass":"254.0917","Retention Time":"5.037","Score":"64.52","KEGG ID":"","MS1 Composite Spectrum":"(277.0796, 2767.9)(255.0993, 7956.59)(256.1036, 1791.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenbufen +1.237","Annotations":"Fenbufen [ C16 H14 O3, overall=36.89, db=36.89, CAS ID=36330-85-5, METLIN ID=2677 ]","CAS Number":"36330-85-5","ChEBI ID":"","Compound Name":"Fenbufen +1.237","Ionization mode":"+","Mass":"254.0959","Retention Time":"1.237","Score":"36.89","KEGG ID":"","MS1 Composite Spectrum":"(255.1033, 4521.48)(272.1293, 3976.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenclorim","Annotations":"Fenclorim [ C10 H6 Cl2 N2, overall=53.82, db=53.82, CAS ID=3740-92-9, KEGG ID=C18832, METLIN ID=72597 ]","CAS Number":"3740-92-9","ChEBI ID":"","Compound Name":"Fenclorim","Ionization mode":"-","Mass":"223.992","Retention Time":"0.799","Score":"53.82","KEGG ID":"C18832","MS1 Composite Spectrum":"(222.9847, 12814.77)(223.9872, 801.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H6 Cl2 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenofibrate","Annotations":"Fenofibrate [ C20 H21 Cl O4, overall=52.36, db=52.36, CAS ID=49562-28-9, KEGG ID=C07586, METLIN ID=417 ]","CAS Number":"49562-28-9","ChEBI ID":"","Compound Name":"Fenofibrate","Ionization mode":"-","Mass":"420.1373","Retention Time":"1.39","Score":"52.36","KEGG ID":"C07586","MS1 Composite Spectrum":"(419.13, 4042.39)(420.1335, 1341.01)(421.1247, 924.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 Cl O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenothiocarb","Annotations":"Fenothiocarb [ C13 H19 N O2 S, overall=46.05, db=46.05, CAS ID=62850-32-2, KEGG ID=C11084, METLIN ID=68826 ]","CAS Number":"62850-32-2","ChEBI ID":"","Compound Name":"Fenothiocarb","Ionization mode":"+","Mass":"253.113","Retention Time":"1.624","Score":"46.05","KEGG ID":"C11084","MS1 Composite Spectrum":"(254.1203, 7751.39)(507.2323, 1551.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenothiocarb sulfoxide","Annotations":"Fenothiocarb sulfoxide [ C13 H19 N O3 S, overall=56.14, db=56.14, CAS ID=103614-75-1, KEGG ID=C11085, METLIN ID=68827 ]","CAS Number":"103614-75-1","ChEBI ID":"","Compound Name":"Fenothiocarb sulfoxide","Ionization mode":"+","Mass":"269.1098","Retention Time":"1.319","Score":"56.14","KEGG ID":"C11085","MS1 Composite Spectrum":"(270.117, 5321.41)(271.1246, 1639.03)(272.1154, 8110.58)(273.1144, 1342.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenpropathrin","Annotations":"Fenpropathrin [ C22 H23 N O3, overall=58.72, db=58.72, CAS ID=39515-41-8, KEGG ID=C18411, METLIN ID=72219 ]","CAS Number":"39515-41-8","ChEBI ID":"","Compound Name":"Fenpropathrin","Ionization mode":"+","Mass":"349.1659","Retention Time":"3.456","Score":"58.72","KEGG ID":"C18411","MS1 Composite Spectrum":"(350.1731, 6686.16)(351.1762, 2375.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenuron","Annotations":"Fenuron [ C9 H12 N2 O, overall=35.47, db=35.47, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ]","CAS Number":"101-42-8","ChEBI ID":"","Compound Name":"Fenuron","Ionization mode":"+","Mass":"186.0749","Retention Time":"3.22","Score":"35.47","KEGG ID":"C11224","MS1 Composite Spectrum":"(187.0826, 4923.15)(373.1554, 2687.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenuron +3.262","Annotations":"Fenuron [ C9 H12 N2 O, overall=75.96, db=75.96, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ]","CAS Number":"101-42-8","ChEBI ID":"","Compound Name":"Fenuron +3.262","Ionization mode":"+","Mass":"181.1216","Retention Time":"3.262","Score":"75.96","KEGG ID":"C11224","MS1 Composite Spectrum":"(182.1289, 17856.53)(183.1292, 2670.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenuron +5.245","Annotations":"Fenuron [ C9 H12 N2 O, overall=66.47, db=66.47, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ]","CAS Number":"101-42-8","ChEBI ID":"","Compound Name":"Fenuron +5.245","Ionization mode":"+","Mass":"164.0953","Retention Time":"5.245","Score":"66.47","KEGG ID":"C11224","MS1 Composite Spectrum":"(165.1026, 10012.75)(166.0983, 1672.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ferimzone +4.844","Annotations":"Ferimzone [ C15 H18 N4, overall=80.91, db=80.91, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ]","CAS Number":"89269-64-7","ChEBI ID":"","Compound Name":"Ferimzone +4.844","Ionization mode":"+","Mass":"254.1523","Retention Time":"4.844","Score":"80.91","KEGG ID":"C18579","MS1 Composite Spectrum":"(255.1595, 13390.44)(256.1644, 2389.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Feruloylputrescine +3.099","Annotations":"Feruloylputrescine [ C14 H20 N2 O3, overall=35.68, db=35.68, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ]","CAS Number":"501-13-3","ChEBI ID":"","Compound Name":"Feruloylputrescine +3.099","Ionization mode":"+","Mass":"264.1454","Retention Time":"3.099","Score":"35.68","KEGG ID":"C10497","MS1 Composite Spectrum":"(265.1528, 5313.23)(282.179, 2237.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Feruloylputrescine +3.663","Annotations":"Feruloylputrescine [ C14 H20 N2 O3, overall=38.81, db=38.81, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ]","CAS Number":"501-13-3","ChEBI ID":"","Compound Name":"Feruloylputrescine +3.663","Ionization mode":"+","Mass":"264.148","Retention Time":"3.663","Score":"38.81","KEGG ID":"C10497","MS1 Composite Spectrum":"(265.1552, 5400.7)(266.1501, 2192.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Feruloylputrescine +6.213","Annotations":"Feruloylputrescine [ C14 H20 N2 O3, overall=61.79, db=61.79, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ]","CAS Number":"501-13-3","ChEBI ID":"","Compound Name":"Feruloylputrescine +6.213","Ionization mode":"+","Mass":"281.1743","Retention Time":"6.213","Score":"61.79","KEGG ID":"C10497","MS1 Composite Spectrum":"(282.1816, 6557.55)(283.1813, 1778.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"F-Honaucin A","Annotations":"F-Honaucin A [ C8 H9 F O4, overall=71.74, db=71.74, METLIN ID=65489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"F-Honaucin A","Ionization mode":"+","Mass":"205.0756","Retention Time":"3.187","Score":"71.74","KEGG ID":"","MS1 Composite Spectrum":"(206.0828, 8639.71)(207.0861, 1502.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 F O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"F-Honaucin A +3.178","Annotations":"F-Honaucin A [ C8 H9 F O4, overall=47.44, db=47.44, METLIN ID=65489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"F-Honaucin A +3.178","Ionization mode":"+","Mass":"183.0923","Retention Time":"3.178","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(206.0825, 2948.79)(184.0981, 1687.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 F O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"F-Honaucin A -0.951","Annotations":"F-Honaucin A [ C8 H9 F O4, overall=47.44, db=47.44, METLIN ID=65489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"F-Honaucin A -0.951","Ionization mode":"-","Mass":"234.0526","Retention Time":"0.951","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(233.0465, 2565.13)(293.0652, 2037.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 F O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Filicin +6.9","Annotations":"Filicin [ C36 H44 O12, overall=54.81, db=54.81, CAS ID=4482-83-1, KEGG ID=C10693, METLIN ID=68501 ]","CAS Number":"4482-83-1","ChEBI ID":"","Compound Name":"Filicin +6.9","Ionization mode":"+","Mass":"668.2864","Retention Time":"6.9","Score":"54.81","KEGG ID":"C10693","MS1 Composite Spectrum":"(669.2937, 3366.36)(670.2922, 1628.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H44 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"FIPI","Annotations":"FIPI [ C23 H24 F N5 O2, overall=77.44, db=77.44, CAS ID=939055-18-2, METLIN ID=45560 ]","CAS Number":"939055-18-2","ChEBI ID":"","Compound Name":"FIPI","Ionization mode":"+","Mass":"421.1918","Retention Time":"5.134","Score":"77.44","KEGG ID":"","MS1 Composite Spectrum":"(422.199, 6306.98)(423.2031, 1980.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 F N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"FK-409 +1.29","Annotations":"FK-409 [ C8 H13 N3 O4, overall=49.96, db=49.96, CAS ID=138472-01-2, METLIN ID=62986 ]","CAS Number":"138472-01-2","ChEBI ID":"","Compound Name":"FK-409 +1.29","Ionization mode":"+","Mass":"232.1174","Retention Time":"1.29","Score":"49.96","KEGG ID":"","MS1 Composite Spectrum":"(233.1246, 3248.75)(234.1376, 611.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flavokawin A +6.652","Annotations":"Flavokawin A [ C18 H18 O5, overall=39.73, db=39.73, Lipid ID=LMPK12120321, METLIN ID=52124 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flavokawin A +6.652","Ionization mode":"+","Mass":"314.1171","Retention Time":"6.652","Score":"39.73","KEGG ID":"","MS1 Composite Spectrum":"(315.1243, 2396.2)(332.151, 1667.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120321"},{"Metabolite":"Flavoxate","Annotations":"Flavoxate [ C24 H25 N O4, overall=32.20, db=32.20, CAS ID=15301-69-6, KEGG ID=C07809, METLIN ID=66745 ]","CAS Number":"15301-69-6","ChEBI ID":"","Compound Name":"Flavoxate","Ionization mode":"+","Mass":"391.182","Retention Time":"1.631","Score":"32.2","KEGG ID":"C07809","MS1 Composite Spectrum":"(414.1702, 1690.58)(392.1909, 1634.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H25 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flavoxate +3.421","Annotations":"Flavoxate [ C24 H25 N O4, overall=78.65, db=78.65, CAS ID=15301-69-6, KEGG ID=C07809, METLIN ID=66745 ]","CAS Number":"15301-69-6","ChEBI ID":"","Compound Name":"Flavoxate +3.421","Ionization mode":"+","Mass":"391.1773","Retention Time":"3.421","Score":"78.65","KEGG ID":"C07809","MS1 Composite Spectrum":"(392.1845, 2633.73)(393.1877, 738.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H25 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fleroxacin","Annotations":"Fleroxacin [ C17 H18 F3 N3 O3, overall=83.06, db=83.06, CAS ID=79660-72-3, KEGG ID=C13179, METLIN ID=69548 ]","CAS Number":"79660-72-3","ChEBI ID":"","Compound Name":"Fleroxacin","Ionization mode":"+","Mass":"386.1555","Retention Time":"4.245","Score":"83.06","KEGG ID":"C13179","MS1 Composite Spectrum":"(387.1628, 13195.34)(388.1662, 2581.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 F3 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flindersine","Annotations":"Flindersine [ C14 H13 N O2, overall=61.25, db=61.25, CAS ID=523-64-8, KEGG ID=C10679, METLIN ID=68488 ]","CAS Number":"523-64-8","ChEBI ID":"","Compound Name":"Flindersine","Ionization mode":"+","Mass":"227.0957","Retention Time":"3.76","Score":"61.25","KEGG ID":"C10679","MS1 Composite Spectrum":"(228.1038, 6749.57)(229.1056, 1606.48)(455.1956, 4159.21)(456.2003, 1451.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flindersine +1.614","Annotations":"Flindersine [ C14 H13 N O2, overall=38.53, db=38.53, CAS ID=523-64-8, KEGG ID=C10679, METLIN ID=68488 ]","CAS Number":"523-64-8","ChEBI ID":"","Compound Name":"Flindersine +1.614","Ionization mode":"+","Mass":"227.0929","Retention Time":"1.614","Score":"38.53","KEGG ID":"C10679","MS1 Composite Spectrum":"(228.1004, 9054.56)(472.2166, 1288.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flindersine +3.88","Annotations":"Flindersine [ C14 H13 N O2, overall=83.17, db=83.17, CAS ID=523-64-8, KEGG ID=C10679, METLIN ID=68488 ]","CAS Number":"523-64-8","ChEBI ID":"","Compound Name":"Flindersine +3.88","Ionization mode":"+","Mass":"227.0953","Retention Time":"3.88","Score":"83.17","KEGG ID":"C10679","MS1 Composite Spectrum":"(228.1026, 23210.12)(229.1056, 2974.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluacrypyrim","Annotations":"Fluacrypyrim [ C20 H21 F3 N2 O5, overall=79.33, db=79.33, CAS ID=229977-93-9, KEGG ID=C18595, METLIN ID=72396 ]","CAS Number":"229977-93-9","ChEBI ID":"","Compound Name":"Fluacrypyrim","Ionization mode":"+","Mass":"426.1411","Retention Time":"3.831","Score":"79.33","KEGG ID":"C18595","MS1 Composite Spectrum":"(427.1483, 15008.33)(428.1525, 3767.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 F3 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fludrocortisone acetate","Annotations":"Fludrocortisone acetate [ C23 H31 F O6, overall=75.37, db=75.37, Lipid ID=LMST02030122, CAS ID=514-36-3, KEGG ID=C08186, METLIN ID=4029 ]","CAS Number":"514-36-3","ChEBI ID":"","Compound Name":"Fludrocortisone acetate","Ionization mode":"-","Mass":"468.2172","Retention Time":"7.251","Score":"75.37","KEGG ID":"C08186","MS1 Composite Spectrum":"(467.2099, 3215.0)(468.2128, 955.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 F O6","Frequency":"1","HMP ID":"","LMP ID":"LMST02030122"},{"Metabolite":"Fluenetil","Annotations":"Fluenetil [ C16 H15 F O2, overall=59.15, db=59.15, CAS ID=4301-50-2, KEGG ID=C19031, METLIN ID=72782 ]","CAS Number":"4301-50-2","ChEBI ID":"","Compound Name":"Fluenetil","Ionization mode":"+","Mass":"275.1352","Retention Time":"1.11","Score":"59.15","KEGG ID":"C19031","MS1 Composite Spectrum":"(276.1425, 10824.23)(277.1416, 1965.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 F O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"flumethasone pivalate","Annotations":"flumethasone pivalate [ C27 H36 F2 O6, overall=27.56, db=27.56, CAS ID=2002-29-1, METLIN ID=4030 ]","CAS Number":"2002-29-1","ChEBI ID":"","Compound Name":"flumethasone pivalate","Ionization mode":"+","Mass":"494.2518","Retention Time":"6.268","Score":"27.56","KEGG ID":"","MS1 Composite Spectrum":"(517.2415, 4850.21)(518.2477, 1690.62)(495.2581, 4679.0)(496.2646, 1598.3)(512.2859, 6789.73)(513.2992, 1446.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"flumethasone pivalate +6.615","Annotations":"flumethasone pivalate [ C27 H36 F2 O6, overall=28.81, db=28.81, CAS ID=2002-29-1, METLIN ID=4030 ]","CAS Number":"2002-29-1","ChEBI ID":"","Compound Name":"flumethasone pivalate +6.615","Ionization mode":"+","Mass":"494.2512","Retention Time":"6.615","Score":"28.81","KEGG ID":"","MS1 Composite Spectrum":"(517.2401, 7298.74)(518.2454, 2883.28)(495.2586, 7929.5)(496.2625, 2489.36)(512.2852, 11223.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"flumethasone pivalate -6.117","Annotations":"flumethasone pivalate [ C27 H36 F2 O6, overall=75.51, db=75.51, CAS ID=2002-29-1, METLIN ID=4030 ]","CAS Number":"2002-29-1","ChEBI ID":"","Compound Name":"flumethasone pivalate -6.117","Ionization mode":"-","Mass":"554.2684","Retention Time":"6.117","Score":"75.51","KEGG ID":"","MS1 Composite Spectrum":"(553.2611, 2798.04)(554.2663, 771.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flunarizine 4-oxide","Annotations":"Flunarizine 4-oxide [ C26 H26 F2 N2 O, overall=82.25, db=82.25, CAS ID=123375-94-0, METLIN ID=2732 ]","CAS Number":"123375-94-0","ChEBI ID":"","Compound Name":"Flunarizine 4-oxide","Ionization mode":"+","Mass":"437.2276","Retention Time":"5.144","Score":"82.25","KEGG ID":"","MS1 Composite Spectrum":"(438.2348, 6263.76)(439.2384, 1662.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 F2 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluoroureidopropionic acid","Annotations":"Fluoroureidopropionic acid [ C4 H7 F N2 O3, overall=73.51, db=73.51, CAS ID=5006-64-4, KEGG ID=C16631, METLIN ID=688 ]","CAS Number":"5006-64-4","ChEBI ID":"","Compound Name":"Fluoroureidopropionic acid","Ionization mode":"+","Mass":"167.0702","Retention Time":"0.912","Score":"73.51","KEGG ID":"C16631","MS1 Composite Spectrum":"(168.0775, 79418.17)(169.0859, 7395.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 F N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluoxetine","Annotations":"Fluoxetine [ C17 H18 F3 N O, overall=59.34, db=59.34, CAS ID=54910-89-3, KEGG ID=C07008, METLIN ID=2767 ]","CAS Number":"54910-89-3","ChEBI ID":"","Compound Name":"Fluoxetine","Ionization mode":"+","Mass":"326.159","Retention Time":"1.191","Score":"59.34","KEGG ID":"C07008","MS1 Composite Spectrum":"(327.1663, 5082.83)(328.1731, 1574.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 F3 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol sulfoxide","Annotations":"Flupenthixol sulfoxide [ C23 H26 F3 N3 O2 S, overall=64.09, db=64.09, CAS ID=, METLIN ID=2775 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol sulfoxide","Ionization mode":"+","Mass":"482.1972","Retention Time":"3.193","Score":"64.09","KEGG ID":"","MS1 Composite Spectrum":"(483.2044, 4718.15)(484.2057, 1681.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 F3 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol sulfoxide +3.418","Annotations":"Flupenthixol sulfoxide [ C23 H26 F3 N3 O2 S, overall=46.84, db=46.84, CAS ID=, METLIN ID=2775 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol sulfoxide +3.418","Ionization mode":"+","Mass":"241.0976","Retention Time":"3.418","Score":"46.84","KEGG ID":"","MS1 Composite Spectrum":"(242.1039, 1462.24)(483.2042, 2946.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 F3 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol sulfoxide +8.489","Annotations":"Flupenthixol sulfoxide [ C23 H26 F3 N3 O2 S, overall=67.01, db=67.01, CAS ID=, METLIN ID=2775 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol sulfoxide +8.489","Ionization mode":"+","Mass":"465.168","Retention Time":"8.489","Score":"67.01","KEGG ID":"","MS1 Composite Spectrum":"(466.1753, 15399.17)(467.1783, 4058.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 F3 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol-O-glucuronide","Annotations":"Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=63.04, db=63.04, CAS ID=, METLIN ID=2773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol-O-glucuronide","Ionization mode":"+","Mass":"642.2355","Retention Time":"3.14","Score":"63.04","KEGG ID":"","MS1 Composite Spectrum":"(643.2428, 25258.77)(644.2455, 7572.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 F3 N3 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluperlapine","Annotations":"Fluperlapine [ C19 H20 F N3, overall=35.24, db=35.24, CAS ID=67121-76-0, KEGG ID=C10967, METLIN ID=68729 ]","CAS Number":"67121-76-0","ChEBI ID":"","Compound Name":"Fluperlapine","Ionization mode":"+","Mass":"309.1635","Retention Time":"3.779","Score":"35.24","KEGG ID":"C10967","MS1 Composite Spectrum":"(332.1513, 4675.64)(310.1734, 1573.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 F N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluphenazine","Annotations":"Fluphenazine [ C22 H26 F3 N3 O S, overall=47.59, db=47.59, CAS ID=69-23-8, KEGG ID=C07010, METLIN ID=2776 ]","CAS Number":"69-23-8","ChEBI ID":"","Compound Name":"Fluphenazine","Ionization mode":"+","Mass":"437.1754","Retention Time":"1.622","Score":"47.59","KEGG ID":"C07010","MS1 Composite Spectrum":"(897.3416, 1348.99)(455.2088, 2343.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 F3 N3 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluprostenol methyl ester","Annotations":"Fluprostenol methyl ester [ C24 H31 F3 O6, overall=68.52, db=68.52, CAS ID=73275-76-0, METLIN ID=45218 ]","CAS Number":"73275-76-0","ChEBI ID":"","Compound Name":"Fluprostenol methyl ester","Ionization mode":"+","Mass":"494.187","Retention Time":"7.591","Score":"68.52","KEGG ID":"","MS1 Composite Spectrum":"(495.1943, 6076.54)(496.2012, 1835.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 F3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluprostenol methyl ester -7.649","Annotations":"Fluprostenol methyl ester [ C24 H31 F3 O6, overall=80.62, db=80.62, CAS ID=73275-76-0, METLIN ID=45218 ]","CAS Number":"73275-76-0","ChEBI ID":"","Compound Name":"Fluprostenol methyl ester -7.649","Ionization mode":"-","Mass":"472.2082","Retention Time":"7.649","Score":"80.62","KEGG ID":"","MS1 Composite Spectrum":"(471.2009, 6564.88)(472.2042, 1706.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 F3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flurazepam","Annotations":"Flurazepam [ C21 H23 Cl F N3 O, overall=59.08, db=59.08, CAS ID=17617-23-1, KEGG ID=C07012, METLIN ID=2798 ]","CAS Number":"17617-23-1","ChEBI ID":"","Compound Name":"Flurazepam","Ionization mode":"-","Mass":"433.1566","Retention Time":"3.411","Score":"59.08","KEGG ID":"C07012","MS1 Composite Spectrum":"(432.1493, 2311.15)(433.1521, 877.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 Cl F N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flusilazole","Annotations":"Flusilazole [ C16 H15 F2 N3 Si, overall=48.52, db=48.52, CAS ID=85509-19-9, KEGG ID=C18733, METLIN ID=72508 ]","CAS Number":"85509-19-9","ChEBI ID":"","Compound Name":"Flusilazole","Ionization mode":"+","Mass":"315.0968","Retention Time":"1.633","Score":"48.52","KEGG ID":"C18733","MS1 Composite Spectrum":"(316.102, 1337.42)(333.1311, 5166.01)(334.1439, 2827.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 F2 N3 Si","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fonofos -0.964","Annotations":"Fonofos [ C10 H15 O P S2, overall=41.83, db=41.83, CAS ID=944-22-9, KEGG ID=C18987, METLIN ID=72746 ]","CAS Number":"944-22-9","ChEBI ID":"","Compound Name":"Fonofos -0.964","Ionization mode":"-","Mass":"246.0278","Retention Time":"0.964","Score":"41.83","KEGG ID":"C18987","MS1 Composite Spectrum":"(245.0217, 15544.0)(305.0393, 8740.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 O P S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Formimino-L-glutamic acid","Annotations":"Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=83.36, db=83.36, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ]","CAS Number":"816-90-0","ChEBI ID":"","Compound Name":"Formimino-L-glutamic acid","Ionization mode":"-","Mass":"174.0642","Retention Time":"1.241","Score":"83.36","KEGG ID":"C00439","MS1 Composite Spectrum":"(173.057, 9001.9)(174.0591, 939.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Formimino-L-glutamic acid -1.294","Annotations":"Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=83.90, db=83.90, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ]","CAS Number":"816-90-0","ChEBI ID":"","Compound Name":"Formimino-L-glutamic acid -1.294","Ionization mode":"-","Mass":"174.064","Retention Time":"1.294","Score":"83.9","KEGG ID":"C00439","MS1 Composite Spectrum":"(173.0567, 9911.4)(174.0585, 953.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Formylisoglutamine","Annotations":"Formylisoglutamine [ C6 H10 N2 O4, overall=34.79, db=34.79, CAS ID=, KEGG ID=C16674, METLIN ID=63495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Formylisoglutamine","Ionization mode":"+","Mass":"174.0654","Retention Time":"1.298","Score":"34.79","KEGG ID":"C16674","MS1 Composite Spectrum":"(197.0527, 2288.24)(175.073, 3512.07)(349.1421, 2029.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fridamycin E","Annotations":"Fridamycin E [ C19 H16 O7, overall=42.16, db=42.16, CAS ID=, KEGG ID=C12451, METLIN ID=63765 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fridamycin E","Ionization mode":"-","Mass":"356.091","Retention Time":"5.594","Score":"42.16","KEGG ID":"C12451","MS1 Composite Spectrum":"(355.0837, 1884.48)(401.0892, 2003.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fructoselysine","Annotations":"Fructoselysine [ C12 H24 N2 O7, overall=47.60, db=47.60, KEGG ID=C16488, METLIN ID=71227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fructoselysine","Ionization mode":"+","Mass":"308.1583","Retention Time":"0.922","Score":"47.6","KEGG ID":"C16488","MS1 Composite Spectrum":"(331.1467, 1566.59)(309.1657, 7854.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fuberidazole +3.83","Annotations":"Fuberidazole [ C11 H8 N2 O, overall=67.22, db=67.22, CAS ID=3878-19-1, KEGG ID=C18737, METLIN ID=72512 ]","CAS Number":"3878-19-1","ChEBI ID":"","Compound Name":"Fuberidazole +3.83","Ionization mode":"+","Mass":"184.0643","Retention Time":"3.83","Score":"67.22","KEGG ID":"C18737","MS1 Composite Spectrum":"(185.0716, 44880.76)(186.0826, 5650.69)(202.0994, 2166.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fulvine","Annotations":"Fulvine [ C16 H23 N O5, overall=50.51, db=50.51, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ]","CAS Number":"6029-87-4","ChEBI ID":"","Compound Name":"Fulvine","Ionization mode":"+","Mass":"326.1831","Retention Time":"3.553","Score":"50.51","KEGG ID":"C10304","MS1 Composite Spectrum":"(327.1904, 7499.1)(328.1904, 2298.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fulvine +4.112","Annotations":"Fulvine [ C16 H23 N O5, overall=57.96, db=57.96, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ]","CAS Number":"6029-87-4","ChEBI ID":"","Compound Name":"Fulvine +4.112","Ionization mode":"+","Mass":"326.1844","Retention Time":"4.112","Score":"57.96","KEGG ID":"C10304","MS1 Composite Spectrum":"(327.1916, 4954.29)(328.1926, 1728.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fulvine -5.731","Annotations":"Fulvine [ C16 H23 N O5, overall=83.18, db=83.18, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ]","CAS Number":"6029-87-4","ChEBI ID":"","Compound Name":"Fulvine -5.731","Ionization mode":"-","Mass":"309.1568","Retention Time":"5.731","Score":"83.18","KEGG ID":"C10304","MS1 Composite Spectrum":"(308.1495, 7542.53)(309.153, 1233.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fulvinervin B +1.395","Annotations":"Fulvinervin B [ C25 H22 O4, overall=81.77, db=81.77, Lipid ID=LMPK12110179, METLIN ID=48612 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fulvinervin B +1.395","Ionization mode":"+","Mass":"386.1518","Retention Time":"1.395","Score":"81.77","KEGG ID":"","MS1 Composite Spectrum":"(387.1591, 32642.18)(388.1629, 7838.95)(389.1604, 3362.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110179"},{"Metabolite":"Fulvinervin B +1.617","Annotations":"Fulvinervin B [ C25 H22 O4, overall=80.46, db=80.46, Lipid ID=LMPK12110179, METLIN ID=48612 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fulvinervin B +1.617","Ionization mode":"+","Mass":"386.152","Retention Time":"1.617","Score":"80.46","KEGG ID":"","MS1 Composite Spectrum":"(387.1592, 17049.95)(388.1639, 4489.13)(389.1602, 1909.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110179"},{"Metabolite":"Funtumine","Annotations":"Funtumine [ C21 H35 N O, overall=72.35, db=72.35, CAS ID=474-45-3, KEGG ID=C10806, METLIN ID=68594 ]","CAS Number":"474-45-3","ChEBI ID":"","Compound Name":"Funtumine","Ionization mode":"+","Mass":"339.2519","Retention Time":"4.917","Score":"72.35","KEGG ID":"C10806","MS1 Composite Spectrum":"(340.2592, 8192.4)(341.2616, 1909.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H35 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline +2.611","Annotations":"Furafylline [ C12 H12 N4 O3, overall=46.76, db=46.76, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline +2.611","Ionization mode":"+","Mass":"260.0904","Retention Time":"2.611","Score":"46.76","KEGG ID":"","MS1 Composite Spectrum":"(283.0794, 2850.77)(278.1243, 5199.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline +3.194","Annotations":"Furafylline [ C12 H12 N4 O3, overall=13.03, db=13.03, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline +3.194","Ionization mode":"+","Mass":"260.094","Retention Time":"3.194","Score":"13.03","KEGG ID":"","MS1 Composite Spectrum":"(283.0813, 1448.81)(278.1287, 1938.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline -1.618","Annotations":"Furafylline [ C12 H12 N4 O3, overall=33.58, db=33.58, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline -1.618","Ionization mode":"-","Mass":"260.0889","Retention Time":"1.618","Score":"33.58","KEGG ID":"","MS1 Composite Spectrum":"(259.0817, 1628.17)(319.1025, 752.95)(305.0871, 3528.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furano[2'',3'':6,7]aurone","Annotations":"Furano[2'',3'':6,7]aurone [ C17 H10 O3, overall=79.20, db=79.20, Lipid ID=LMPK12130001, METLIN ID=52416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Furano[2'',3'':6,7]aurone","Ionization mode":"-","Mass":"262.0619","Retention Time":"3.019","Score":"79.2","KEGG ID":"","MS1 Composite Spectrum":"(261.0547, 6003.46)(262.0572, 1210.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK12130001"},{"Metabolite":"Furanodiene","Annotations":"Furanodiene [ C15 H20 O, overall=47.58, db=47.58, CAS ID=19912-61-9, KEGG ID=C16959, METLIN ID=71462 ]","CAS Number":"19912-61-9","ChEBI ID":"","Compound Name":"Furanodiene","Ionization mode":"+","Mass":"234.1621","Retention Time":"6.08","Score":"47.58","KEGG ID":"C16959","MS1 Composite Spectrum":"(217.1586, 2713.83)(235.1697, 2427.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furanodienone","Annotations":"Furanodienone [ C15 H18 O2, overall=71.53, db=71.53, CAS ID=24268-41-5, KEGG ID=C16960, METLIN ID=71463 ]","CAS Number":"24268-41-5","ChEBI ID":"","Compound Name":"Furanodienone","Ionization mode":"+","Mass":"252.1132","Retention Time":"5.767","Score":"71.53","KEGG ID":"C16960","MS1 Composite Spectrum":"(253.1205, 10341.33)(254.1277, 1382.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furathiocarb","Annotations":"Furathiocarb [ C18 H26 N2 O5 S, overall=40.74, db=40.74, CAS ID=65907-30-4, KEGG ID=C18650, METLIN ID=72436 ]","CAS Number":"65907-30-4","ChEBI ID":"","Compound Name":"Furathiocarb","Ionization mode":"+","Mass":"382.158","Retention Time":"6.648","Score":"40.74","KEGG ID":"C18650","MS1 Composite Spectrum":"(405.1471, 2660.84)(383.1656, 1586.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 N2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=46.83, db=46.83, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal","Ionization mode":"+","Mass":"170.0944","Retention Time":"1.629","Score":"46.83","KEGG ID":"C14280","MS1 Composite Spectrum":"(363.1754, 2279.56)(188.1285, 4256.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal +1.388","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=31.20, db=31.20, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal +1.388","Ionization mode":"+","Mass":"170.0924","Retention Time":"1.388","Score":"31.2","KEGG ID":"C14280","MS1 Composite Spectrum":"(363.1739, 1826.78)(188.1262, 3325.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal +4.964","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=81.65, db=81.65, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal +4.964","Ionization mode":"+","Mass":"170.095","Retention Time":"4.964","Score":"81.65","KEGG ID":"C14280","MS1 Composite Spectrum":"(193.0841, 4255.83)(171.1024, 7750.89)(172.1045, 826.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal +5.075","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=79.67, db=79.67, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal +5.075","Ionization mode":"+","Mass":"170.0952","Retention Time":"5.075","Score":"79.67","KEGG ID":"C14280","MS1 Composite Spectrum":"(193.0852, 2301.29)(171.1022, 9618.28)(172.1055, 547.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal -4.46","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=99.03, db=99.03, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal -4.46","Ionization mode":"-","Mass":"216.0994","Retention Time":"4.46","Score":"99.03","KEGG ID":"C14280","MS1 Composite Spectrum":"(215.0922, 30760.07)(216.0956, 3697.84)(217.1004, 650.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal -4.578","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=80.00, db=80.00, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal -4.578","Ionization mode":"-","Mass":"170.0936","Retention Time":"4.578","Score":"80","KEGG ID":"C14280","MS1 Composite Spectrum":"(169.0858, 1046.2)(215.0918, 10352.69)(216.0961, 1523.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal -5.27","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=82.67, db=82.67, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal -5.27","Ionization mode":"-","Mass":"216.0992","Retention Time":"5.27","Score":"82.67","KEGG ID":"C14280","MS1 Composite Spectrum":"(215.0919, 13039.18)(216.0953, 1814.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furmecyclox +4.057","Annotations":"Furmecyclox [ C14 H21 N O3, overall=84.38, db=84.38, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ]","CAS Number":"60568-05-0","ChEBI ID":"","Compound Name":"Furmecyclox +4.057","Ionization mode":"+","Mass":"251.1525","Retention Time":"4.057","Score":"84.38","KEGG ID":"C18912","MS1 Composite Spectrum":"(252.1597, 12342.69)(253.163, 2290.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furmecyclox +5.825","Annotations":"Furmecyclox [ C14 H21 N O3, overall=65.69, db=65.69, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ]","CAS Number":"60568-05-0","ChEBI ID":"","Compound Name":"Furmecyclox +5.825","Ionization mode":"+","Mass":"251.1528","Retention Time":"5.825","Score":"65.69","KEGG ID":"C18912","MS1 Composite Spectrum":"(252.16, 3399.49)(253.1559, 762.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fursultiamine","Annotations":"Fursultiamine [ C17 H26 N4 O3 S2, overall=35.85, db=35.85, CAS ID=2105-43-3, KEGG ID=C18376, METLIN ID=72188 ]","CAS Number":"2105-43-3","ChEBI ID":"","Compound Name":"Fursultiamine","Ionization mode":"+","Mass":"398.1426","Retention Time":"3.57","Score":"35.85","KEGG ID":"C18376","MS1 Composite Spectrum":"(421.1316, 5357.02)(416.177, 2441.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fursultiamine +1.623","Annotations":"Fursultiamine [ C17 H26 N4 O3 S2, overall=46.13, db=46.13, CAS ID=2105-43-3, KEGG ID=C18376, METLIN ID=72188 ]","CAS Number":"2105-43-3","ChEBI ID":"","Compound Name":"Fursultiamine +1.623","Ionization mode":"+","Mass":"398.1456","Retention Time":"1.623","Score":"46.13","KEGG ID":"C18376","MS1 Composite Spectrum":"(421.1331, 2931.29)(416.1821, 1590.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fursultiamine +3.613","Annotations":"Fursultiamine [ C17 H26 N4 O3 S2, overall=34.02, db=34.02, CAS ID=2105-43-3, KEGG ID=C18376, METLIN ID=72188 ]","CAS Number":"2105-43-3","ChEBI ID":"","Compound Name":"Fursultiamine +3.613","Ionization mode":"+","Mass":"398.1422","Retention Time":"3.613","Score":"34.02","KEGG ID":"C18376","MS1 Composite Spectrum":"(421.1314, 2163.77)(416.1761, 1330.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fursultiamine -3.415","Annotations":"Fursultiamine [ C17 H26 N4 O3 S2, overall=44.02, db=44.02, CAS ID=2105-43-3, KEGG ID=C18376, METLIN ID=72188 ]","CAS Number":"2105-43-3","ChEBI ID":"","Compound Name":"Fursultiamine -3.415","Ionization mode":"-","Mass":"229.0825","Retention Time":"3.415","Score":"44.02","KEGG ID":"C18376","MS1 Composite Spectrum":"(457.1573, 1970.71)(228.0755, 1131.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin H","Annotations":"Fusicoccin H [ C26 H42 O8, overall=91.40, db=91.40, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ]","CAS Number":"50906-51-9","ChEBI ID":"","Compound Name":"Fusicoccin H","Ionization mode":"+","Mass":"482.2876","Retention Time":"6.847","Score":"91.4","KEGG ID":"C09093","MS1 Composite Spectrum":"(505.2767, 28321.05)(506.28, 7967.1)(507.2845, 1948.78)(483.2952, 9507.46)(484.2986, 2803.14)(500.3215, 36345.63)(501.3244, 11161.07)(502.3208, 2754.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin H -6.86","Annotations":"Fusicoccin H [ C26 H42 O8, overall=92.22, db=92.22, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ]","CAS Number":"50906-51-9","ChEBI ID":"","Compound Name":"Fusicoccin H -6.86","Ionization mode":"-","Mass":"482.2861","Retention Time":"6.86","Score":"92.22","KEGG ID":"C09093","MS1 Composite Spectrum":"(481.2788, 35711.5)(482.2822, 9810.08)(483.2849, 2256.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +1.222","Annotations":"Gabaculine [ C7 H9 N O2, overall=46.62, db=46.62, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +1.222","Ionization mode":"+","Mass":"117.081","Retention Time":"1.222","Score":"46.62","KEGG ID":"C12110","MS1 Composite Spectrum":"(140.0702, 2612.32)(257.1511, 1259.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine -2.993","Annotations":"Gabaculine [ C7 H9 N O2, overall=73.36, db=73.36, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine -2.993","Ionization mode":"-","Mass":"139.0634","Retention Time":"2.993","Score":"73.36","KEGG ID":"C12110","MS1 Composite Spectrum":"(138.0561, 4080.92)(139.0602, 612.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gabapentin +5.569","Annotations":"Gabapentin [ C9 H17 N O2, overall=73.92, db=73.92, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ]","CAS Number":"60142-96-3","ChEBI ID":"","Compound Name":"Gabapentin +5.569","Ionization mode":"+","Mass":"171.1266","Retention Time":"5.569","Score":"73.92","KEGG ID":"C07018","MS1 Composite Spectrum":"(172.1338, 12380.44)(173.1352, 1966.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O2","Frequency":"1","HMP ID":"HMDB05015","LMP ID":""},{"Metabolite":"Gal?1-4GlcNAc?-Sp","Annotations":"Gal?1-4GlcNAc?-Sp [ C16 H28 N4 O11, overall=63.68, db=63.68, CAS ID=338971-38-3, METLIN ID=3568 ]","CAS Number":"338971-38-3","ChEBI ID":"","Compound Name":"Gal?1-4GlcNAc?-Sp","Ionization mode":"-","Mass":"498.1822","Retention Time":"9.058","Score":"63.68","KEGG ID":"","MS1 Composite Spectrum":"(497.1749, 3147.84)(498.1788, 978.6)(499.174, 1130.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Galabiosylceramide (d18:1/12:0)","Annotations":"Galabiosylceramide (d18:1/12:0) [ C42 H79 N O13, overall=83.52, db=83.52, CAS ID=, METLIN ID=7090, HMP ID=HMDB04831 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Galabiosylceramide (d18:1/12:0)","Ionization mode":"+","Mass":"805.5551","Retention Time":"9.724","Score":"83.52","KEGG ID":"","MS1 Composite Spectrum":"(806.5623, 11344.55)(807.5689, 4565.81)(808.5715, 2045.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H79 N O13","Frequency":"1","HMP ID":"HMDB04831","LMP ID":""},{"Metabolite":"Galactose-beta-1,4-xylose","Annotations":"Galactose-beta-1,4-xylose [ C11 H20 O10, overall=47.37, db=47.37, METLIN ID=62416, HMP ID=HMDB11677 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Galactose-beta-1,4-xylose","Ionization mode":"-","Mass":"312.1052","Retention Time":"1.081","Score":"47.37","KEGG ID":"","MS1 Composite Spectrum":"(311.0981, 2170.54)(293.0871, 1189.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O10","Frequency":"1","HMP ID":"HMDB11677","LMP ID":""},{"Metabolite":"Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/18:0)","Annotations":"Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/18:0) [ C60 H111 N O22, overall=34.40, db=34.40, Lipid ID=LMSP0505DI02, METLIN ID=55660 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/18:0)","Ionization mode":"+","Mass":"1214.7933","Retention Time":"9.874","Score":"34.4","KEGG ID":"","MS1 Composite Spectrum":"(1215.8007, 2656.02)(1216.805, 2089.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C60 H111 N O22","Frequency":"1","HMP ID":"","LMP ID":"LMSP0505DI02"},{"Metabolite":"Galbeta-Cer(d18:1/16:0)","Annotations":"Galbeta-Cer(d18:1/16:0) [ C40 H77 N O8, overall=40.00, db=40.00, Lipid ID=LMSP0501AC01, METLIN ID=53999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Galbeta-Cer(d18:1/16:0)","Ionization mode":"-","Mass":"699.5672","Retention Time":"0.886","Score":"40","KEGG ID":"","MS1 Composite Spectrum":"(698.5599, 2979.45)(699.5526, 1520.63)(700.5563, 2078.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H77 N O8","Frequency":"1","HMP ID":"","LMP ID":"LMSP0501AC01"},{"Metabolite":"Gallocatechin-4beta-ol","Annotations":"Gallocatechin-4beta-ol [ C15 H14 O8, overall=71.29, db=71.29, Lipid ID=LMPK12020209, KEGG ID=C05909, METLIN ID=47425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gallocatechin-4beta-ol","Ionization mode":"-","Mass":"322.0684","Retention Time":"0.949","Score":"71.29","KEGG ID":"C05909","MS1 Composite Spectrum":"(321.061, 6159.83)(322.0637, 1462.72)(323.0665, 1280.84)(381.0826, 2245.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020209"},{"Metabolite":"GalNAc?1-4[Fuc?1-3]GlcNAc?-Sp","Annotations":"GalNAc?1-4[Fuc?1-3]GlcNAc?-Sp [ C24 H41 N5 O15, overall=48.56, db=48.56, CAS ID=, METLIN ID=3634 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GalNAc?1-4[Fuc?1-3]GlcNAc?-Sp","Ionization mode":"+","Mass":"639.2604","Retention Time":"6.97","Score":"48.56","KEGG ID":"","MS1 Composite Spectrum":"(640.2676, 2981.49)(641.264, 1388.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N5 O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gambieric acid B","Annotations":"Gambieric acid B [ C60 H94 O16, overall=27.05, db=27.05, CAS ID=141363-65-7, KEGG ID=C16886, METLIN ID=71408 ]","CAS Number":"141363-65-7","ChEBI ID":"","Compound Name":"Gambieric acid B","Ionization mode":"+","Mass":"1070.6519","Retention Time":"8.482","Score":"27.05","KEGG ID":"C16886","MS1 Composite Spectrum":"(1071.6656, 1670.31)(1088.682, 2228.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C60 H94 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gardoside","Annotations":"Gardoside [ C16 H22 O10, overall=36.61, db=36.61, KEGG ID=C16963, METLIN ID=71465 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gardoside","Ionization mode":"-","Mass":"374.1187","Retention Time":"1.309","Score":"36.61","KEGG ID":"C16963","MS1 Composite Spectrum":"(373.1105, 909.82)(419.1174, 1660.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gardoside -3.683","Annotations":"Gardoside [ C16 H22 O10, overall=73.84, db=73.84, KEGG ID=C16963, METLIN ID=71465 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gardoside -3.683","Ionization mode":"-","Mass":"374.1201","Retention Time":"3.683","Score":"73.84","KEGG ID":"C16963","MS1 Composite Spectrum":"(373.1128, 3736.91)(374.1159, 849.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gatifloxacin","Annotations":"Gatifloxacin [ C19 H22 F N3 O4, overall=47.52, db=47.52, CAS ID=160738-57-8, KEGG ID=C07661, METLIN ID=43873 ]","CAS Number":"160738-57-8","ChEBI ID":"","Compound Name":"Gatifloxacin","Ionization mode":"+","Mass":"375.159","Retention Time":"1.403","Score":"47.52","KEGG ID":"C07661","MS1 Composite Spectrum":"(376.1669, 3319.66)(393.1921, 2154.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 F N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gatifloxacin +1.633","Annotations":"Gatifloxacin [ C19 H22 F N3 O4, overall=47.35, db=47.35, CAS ID=160738-57-8, KEGG ID=C07661, METLIN ID=43873 ]","CAS Number":"160738-57-8","ChEBI ID":"","Compound Name":"Gatifloxacin +1.633","Ionization mode":"+","Mass":"375.1586","Retention Time":"1.633","Score":"47.35","KEGG ID":"C07661","MS1 Composite Spectrum":"(376.1664, 2686.22)(393.1905, 1890.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 F N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gelsemicine +4.235","Annotations":"Gelsemicine [ C20 H26 N2 O4, overall=71.03, db=71.03, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ]","CAS Number":"6887-28-1","ChEBI ID":"","Compound Name":"Gelsemicine +4.235","Ionization mode":"+","Mass":"380.17","Retention Time":"4.235","Score":"71.03","KEGG ID":"C09203","MS1 Composite Spectrum":"(381.1773, 15480.75)(382.1899, 3992.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gelsemicine -7.107","Annotations":"Gelsemicine [ C20 H26 N2 O4, overall=70.94, db=70.94, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ]","CAS Number":"6887-28-1","ChEBI ID":"","Compound Name":"Gelsemicine -7.107","Ionization mode":"-","Mass":"358.1879","Retention Time":"7.107","Score":"70.94","KEGG ID":"C09203","MS1 Composite Spectrum":"(357.1807, 2675.89)(358.1836, 793.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gemfibrozil, metabolite II","Annotations":"Gemfibrozil, metabolite II [ C15 H22 O3, overall=76.79, db=76.79, CAS ID=, METLIN ID=3025 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gemfibrozil, metabolite II","Ionization mode":"+","Mass":"250.1574","Retention Time":"4.969","Score":"76.79","KEGG ID":"","MS1 Composite Spectrum":"(233.1543, 3660.87)(251.1647, 9441.56)(252.1628, 1635.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gemfibrozil, metabolite II +5.396","Annotations":"Gemfibrozil, metabolite II [ C15 H22 O3, overall=72.79, db=72.79, CAS ID=, METLIN ID=3025 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gemfibrozil, metabolite II +5.396","Ionization mode":"+","Mass":"250.157","Retention Time":"5.396","Score":"72.79","KEGG ID":"","MS1 Composite Spectrum":"(233.1552, 1606.4)(251.1641, 12876.06)(252.165, 2810.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gemfibrozil, metabolite II +6.588","Annotations":"Gemfibrozil, metabolite II [ C15 H22 O3, overall=43.33, db=43.33, CAS ID=, METLIN ID=3025 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gemfibrozil, metabolite II +6.588","Ionization mode":"+","Mass":"250.1573","Retention Time":"6.588","Score":"43.33","KEGG ID":"","MS1 Composite Spectrum":"(251.1645, 8451.44)(252.172, 3255.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gemifloxacin","Annotations":"Gemifloxacin [ C18 H20 F N5 O4, overall=69.40, db=69.40, CAS ID=204519-64-2, METLIN ID=44180 ]","CAS Number":"204519-64-2","ChEBI ID":"","Compound Name":"Gemifloxacin","Ionization mode":"-","Mass":"449.1708","Retention Time":"1.391","Score":"69.4","KEGG ID":"","MS1 Composite Spectrum":"(448.1635, 3653.62)(449.1665, 1291.65)(450.1712, 1201.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 F N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Genipin 1-beta-gentiobioside","Annotations":"Genipin 1-beta-gentiobioside [ C23 H34 O15, overall=48.59, db=48.59, CAS ID=29307-60-6, KEGG ID=C16965, METLIN ID=71467 ]","CAS Number":"29307-60-6","ChEBI ID":"","Compound Name":"Genipin 1-beta-gentiobioside","Ionization mode":"-","Mass":"596.1909","Retention Time":"6.536","Score":"48.59","KEGG ID":"C16965","MS1 Composite Spectrum":"(595.1837, 4539.58)(596.1874, 1446.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin","Annotations":"Gentamicin [ C21 H43 N5 O7, overall=78.38, db=78.38, CAS ID=1403-66-3, KEGG ID=C00505, METLIN ID=3041 ]","CAS Number":"1403-66-3","ChEBI ID":"","Compound Name":"Gentamicin","Ionization mode":"+","Mass":"477.3146","Retention Time":"12.049","Score":"78.38","KEGG ID":"C00505","MS1 Composite Spectrum":"(478.3218, 30814.91)(479.3261, 11121.46)(480.33, 3063.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H43 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin C1a +4.741","Annotations":"Gentamicin C1a [ C19 H39 N5 O7, overall=75.66, db=75.66, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ]","CAS Number":"26098-04-4","ChEBI ID":"","Compound Name":"Gentamicin C1a +4.741","Ionization mode":"+","Mass":"471.2669","Retention Time":"4.741","Score":"75.66","KEGG ID":"C00908","MS1 Composite Spectrum":"(472.2742, 6214.52)(473.2735, 1308.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin X2 -9.657","Annotations":"Gentamicin X2 [ C19 H38 N4 O10, overall=59.34, db=59.34, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ]","CAS Number":"36889-17-5","ChEBI ID":"","Compound Name":"Gentamicin X2 -9.657","Ionization mode":"-","Mass":"528.2653","Retention Time":"9.657","Score":"59.34","KEGG ID":"C17702","MS1 Composite Spectrum":"(527.258, 4346.36)(528.2612, 1843.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N4 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gentisein","Annotations":"Gentisein [ C13 H8 O5, overall=80.92, db=80.92, CAS ID=529-49-7, KEGG ID=C10065, METLIN ID=68107 ]","CAS Number":"529-49-7","ChEBI ID":"","Compound Name":"Gentisein","Ionization mode":"-","Mass":"244.0369","Retention Time":"5.828","Score":"80.92","KEGG ID":"C10065","MS1 Composite Spectrum":"(243.0296, 6255.15)(244.0328, 1171.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"geodisterol-O-sulfite","Annotations":"geodisterol-O-sulfite [ C28 H42 O6 S, overall=69.38, db=69.38, Lipid ID=LMST01040193, METLIN ID=84129 ]","CAS Number":"","ChEBI ID":"","Compound Name":"geodisterol-O-sulfite","Ionization mode":"-","Mass":"566.289","Retention Time":"6.846","Score":"69.38","KEGG ID":"","MS1 Composite Spectrum":"(565.2818, 3928.79)(566.2863, 1215.55)(567.2942, 934.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMST01040193"},{"Metabolite":"Geranylhydroquinone","Annotations":"Geranylhydroquinone [ C16 H22 O2, overall=66.26, db=66.26, CAS ID=10457-66-6, KEGG ID=C10793, METLIN ID=64006 ]","CAS Number":"10457-66-6","ChEBI ID":"","Compound Name":"Geranylhydroquinone","Ionization mode":"+","Mass":"268.1435","Retention Time":"3.852","Score":"66.26","KEGG ID":"C10793","MS1 Composite Spectrum":"(269.1508, 7596.15)(270.1501, 1734.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Geranylhydroquinone +1.4","Annotations":"Geranylhydroquinone [ C16 H22 O2, overall=40.10, db=40.10, CAS ID=10457-66-6, KEGG ID=C10793, METLIN ID=64006 ]","CAS Number":"10457-66-6","ChEBI ID":"","Compound Name":"Geranylhydroquinone +1.4","Ionization mode":"+","Mass":"246.1605","Retention Time":"1.4","Score":"40.1","KEGG ID":"C10793","MS1 Composite Spectrum":"(269.1498, 5392.6)(247.1672, 1549.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Geranylhydroquinone +1.629","Annotations":"Geranylhydroquinone [ C16 H22 O2, overall=19.89, db=19.89, CAS ID=10457-66-6, KEGG ID=C10793, METLIN ID=64006 ]","CAS Number":"10457-66-6","ChEBI ID":"","Compound Name":"Geranylhydroquinone +1.629","Ionization mode":"+","Mass":"246.159","Retention Time":"1.629","Score":"19.89","KEGG ID":"C10793","MS1 Composite Spectrum":"(269.1487, 1770.96)(247.1661, 2887.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"gibberellin A2 O-beta-D-glucoside","Annotations":"gibberellin A2 O-beta-D-glucoside [ C25 H36 O11, overall=67.13, db=67.13, METLIN ID=53650 ]","CAS Number":"","ChEBI ID":"","Compound Name":"gibberellin A2 O-beta-D-glucoside","Ionization mode":"+","Mass":"512.2254","Retention Time":"3.1","Score":"67.13","KEGG ID":"","MS1 Composite Spectrum":"(513.2326, 8601.38)(514.2351, 3222.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A36","Annotations":"Gibberellin A36 [ C20 H26 O6, overall=70.02, db=70.02, KEGG ID=C11862, METLIN ID=41231 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A36","Ionization mode":"-","Mass":"362.1716","Retention Time":"11.086","Score":"70.02","KEGG ID":"C11862","MS1 Composite Spectrum":"(361.1643, 2805.49)(362.167, 791.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A8","Annotations":"Gibberellin A8 [ C19 H24 O7, overall=63.20, db=63.20, KEGG ID=C03579, METLIN ID=41214 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A8","Ionization mode":"-","Mass":"364.1516","Retention Time":"6.586","Score":"63.2","KEGG ID":"C03579","MS1 Composite Spectrum":"(363.1443, 2525.58)(364.1486, 901.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A9","Annotations":"Gibberellin A9 [ C19 H24 O4, overall=47.18, db=47.18, KEGG ID=C11863, METLIN ID=41232 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A9","Ionization mode":"+","Mass":"316.1681","Retention Time":"4.741","Score":"47.18","KEGG ID":"C11863","MS1 Composite Spectrum":"(299.1652, 1902.86)(317.1751, 2421.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A9 +6.134","Annotations":"Gibberellin A9 [ C19 H24 O4, overall=78.69, db=78.69, KEGG ID=C11863, METLIN ID=41232 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A9 +6.134","Ionization mode":"+","Mass":"334.1786","Retention Time":"6.134","Score":"78.69","KEGG ID":"C11863","MS1 Composite Spectrum":"(317.1755, 10104.55)(318.1799, 2412.52)(335.1857, 7549.88)(336.1862, 2033.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gingerdione","Annotations":"Gingerdione [ C17 H24 O4, overall=44.67, db=44.67, CAS ID=61871-71-4, KEGG ID=C10459, METLIN ID=68340 ]","CAS Number":"61871-71-4","ChEBI ID":"","Compound Name":"Gingerdione","Ionization mode":"+","Mass":"297.1254","Retention Time":"1.401","Score":"44.67","KEGG ID":"C10459","MS1 Composite Spectrum":"(298.1348, 2753.71)(315.1576, 3554.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gingerdione +11.415","Annotations":"Gingerdione [ C17 H24 O4, overall=41.78, db=41.78, CAS ID=61871-71-4, KEGG ID=C10459, METLIN ID=68340 ]","CAS Number":"61871-71-4","ChEBI ID":"","Compound Name":"Gingerdione +11.415","Ionization mode":"+","Mass":"292.1685","Retention Time":"11.415","Score":"41.78","KEGG ID":"C10459","MS1 Composite Spectrum":"(315.1561, 1436.24)(310.2026, 5042.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glabrescione B","Annotations":"Glabrescione B [ C27 H30 O6, overall=71.72, db=71.72, Lipid ID=LMPK12050359, METLIN ID=47864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glabrescione B","Ionization mode":"-","Mass":"510.2248","Retention Time":"7.531","Score":"71.72","KEGG ID":"","MS1 Composite Spectrum":"(509.2175, 2576.42)(510.222, 971.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050359"},{"Metabolite":"Glaucolide B","Annotations":"Glaucolide B [ C21 H26 O10, overall=76.92, db=76.92, CAS ID=11091-27-3, KEGG ID=C09465, METLIN ID=67722 ]","CAS Number":"11091-27-3","ChEBI ID":"","Compound Name":"Glaucolide B","Ionization mode":"-","Mass":"438.151","Retention Time":"4.915","Score":"76.92","KEGG ID":"C09465","MS1 Composite Spectrum":"(437.1438, 5500.58)(438.1479, 1285.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GlcCer(d18:2/20:0)","Annotations":"GlcCer(d18:2/20:0) [ C44 H83 N O8, overall=45.79, db=45.79, Lipid ID=LMSP0501AA34, METLIN ID=83809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GlcCer(d18:2/20:0)","Ionization mode":"+","Mass":"775.5981","Retention Time":"0.897","Score":"45.79","KEGG ID":"","MS1 Composite Spectrum":"(776.6054, 6109.09)(777.6252, 2555.42)(778.6012, 6458.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H83 N O8","Frequency":"1","HMP ID":"","LMP ID":"LMSP0501AA34"},{"Metabolite":"Gln Asn His","Annotations":"Gln Asn His [ C15 H23 N7 O6, overall=46.34, db=46.34, METLIN ID=22561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Asn His","Ionization mode":"+","Mass":"437.1634","Retention Time":"1.088","Score":"46.34","KEGG ID":"","MS1 Composite Spectrum":"(420.1609, 2725.86)(438.1696, 1773.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N7 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Gln Ile","Annotations":"Gln Gln Ile [ C16 H29 N5 O6, overall=67.99, db=67.99, METLIN ID=20614 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Gln Ile","Ionization mode":"-","Mass":"447.231","Retention Time":"3.42","Score":"67.99","KEGG ID":"","MS1 Composite Spectrum":"(446.2237, 2598.04)(447.2266, 711.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Gln Trp +3.096","Annotations":"Gln Gln Trp [ C21 H28 N6 O6, overall=65.32, db=65.32, METLIN ID=19496 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Gln Trp +3.096","Ionization mode":"+","Mass":"477.2332","Retention Time":"3.096","Score":"65.32","KEGG ID":"","MS1 Composite Spectrum":"(478.2405, 5895.39)(479.2387, 1797.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Gln Trp -10.265","Annotations":"Gln Gln Trp [ C21 H28 N6 O6, overall=77.72, db=77.72, METLIN ID=19496 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Gln Trp -10.265","Ionization mode":"-","Mass":"460.2083","Retention Time":"10.265","Score":"77.72","KEGG ID":"","MS1 Composite Spectrum":"(459.2011, 2704.48)(460.2031, 740.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Glu Phe","Annotations":"Gln Glu Phe [ C19 H26 N4 O7, overall=65.72, db=65.72, METLIN ID=22266 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Glu Phe","Ionization mode":"+","Mass":"422.1791","Retention Time":"4.355","Score":"65.72","KEGG ID":"","MS1 Composite Spectrum":"(445.1686, 14818.16)(446.1719, 2636.62)(447.1766, 11508.94)(448.1851, 3386.26)(440.2121, 5949.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Glu Phe +4.445","Annotations":"Gln Glu Phe [ C19 H26 N4 O7, overall=74.94, db=74.94, METLIN ID=22266 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Glu Phe +4.445","Ionization mode":"+","Mass":"422.1781","Retention Time":"4.445","Score":"74.94","KEGG ID":"","MS1 Composite Spectrum":"(445.1674, 11349.95)(446.1717, 2344.67)(440.2118, 1780.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Ala -3.047","Annotations":"Gln Pro Ala [ C13 H22 N4 O5, overall=37.64, db=37.64, METLIN ID=23300 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Ala -3.047","Ionization mode":"-","Mass":"314.1574","Retention Time":"3.047","Score":"37.64","KEGG ID":"","MS1 Composite Spectrum":"(313.1506, 1198.91)(359.1554, 1779.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Gln","Annotations":"Gln Pro Gln [ C15 H25 N5 O6, overall=64.79, db=64.79, METLIN ID=21823 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Gln","Ionization mode":"+","Mass":"371.1794","Retention Time":"4.524","Score":"64.79","KEGG ID":"","MS1 Composite Spectrum":"(372.1867, 4187.9)(373.1883, 1180.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Pro +3.295","Annotations":"Gln Pro Pro [ C15 H24 N4 O5, overall=64.47, db=64.47, METLIN ID=20374 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Pro +3.295","Ionization mode":"+","Mass":"340.1744","Retention Time":"3.295","Score":"64.47","KEGG ID":"","MS1 Composite Spectrum":"(341.1817, 6075.69)(342.1839, 2714.73)(343.1839, 1748.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Ser Asp","Annotations":"Gln Ser Asp [ C12 H20 N4 O8, overall=84.11, db=84.11, METLIN ID=19236 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Ser Asp","Ionization mode":"+","Mass":"348.1287","Retention Time":"3.987","Score":"84.11","KEGG ID":"","MS1 Composite Spectrum":"(349.136, 33459.79)(350.1382, 4645.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Trp Trp","Annotations":"Gln Trp Trp [ C27 H30 N6 O5, overall=74.33, db=74.33, METLIN ID=19956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Trp Trp","Ionization mode":"+","Mass":"518.2281","Retention Time":"6.795","Score":"74.33","KEGG ID":"","MS1 Composite Spectrum":"(519.2354, 11338.46)(520.2393, 3139.12)(521.2367, 1904.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Trp Trp +6.89","Annotations":"Gln Trp Trp [ C27 H30 N6 O5, overall=82.19, db=82.19, METLIN ID=19956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Trp Trp +6.89","Ionization mode":"+","Mass":"496.246","Retention Time":"6.89","Score":"82.19","KEGG ID":"","MS1 Composite Spectrum":"(519.2356, 16475.85)(520.2392, 4858.34)(521.2385, 2412.98)(1015.4712, 2407.48)(1016.4719, 1488.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Trp Trp +7.277","Annotations":"Gln Trp Trp [ C27 H30 N6 O5, overall=79.15, db=79.15, METLIN ID=19956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Trp Trp +7.277","Ionization mode":"+","Mass":"518.2273","Retention Time":"7.277","Score":"79.15","KEGG ID":"","MS1 Composite Spectrum":"(519.2345, 8570.89)(520.2378, 2433.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Tyr Asn","Annotations":"Gln Tyr Asn [ C18 H25 N5 O7, overall=68.05, db=68.05, METLIN ID=15875 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Tyr Asn","Ionization mode":"+","Mass":"423.1748","Retention Time":"1.612","Score":"68.05","KEGG ID":"","MS1 Composite Spectrum":"(424.1821, 7002.32)(425.1841, 2225.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Val Asp","Annotations":"Gln Val Asp [ C14 H24 N4 O7, overall=73.00, db=73.00, METLIN ID=19194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Val Asp","Ionization mode":"+","Mass":"377.1917","Retention Time":"0.83","Score":"73","KEGG ID":"","MS1 Composite Spectrum":"(378.199, 4771.66)(379.2015, 1204.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Val Asp +4.354","Annotations":"Gln Val Asp [ C14 H24 N4 O7, overall=48.06, db=48.06, METLIN ID=19194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Val Asp +4.354","Ionization mode":"+","Mass":"377.1935","Retention Time":"4.354","Score":"48.06","KEGG ID":"","MS1 Composite Spectrum":"(378.2008, 2416.55)(379.1997, 1313.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gloriosine","Annotations":"Gloriosine [ C21 H23 N O6, overall=45.83, db=45.83, CAS ID=7411-12-3, KEGG ID=C19981, METLIN ID=73468 ]","CAS Number":"12/3/7411","ChEBI ID":"","Compound Name":"Gloriosine","Ionization mode":"+","Mass":"385.1501","Retention Time":"0.943","Score":"45.83","KEGG ID":"C19981","MS1 Composite Spectrum":"(386.159, 2540.27)(403.1806, 1837.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gloriosine +1.633","Annotations":"Gloriosine [ C21 H23 N O6, overall=40.18, db=40.18, CAS ID=7411-12-3, KEGG ID=C19981, METLIN ID=73468 ]","CAS Number":"12/3/7411","ChEBI ID":"","Compound Name":"Gloriosine +1.633","Ionization mode":"+","Mass":"385.15","Retention Time":"1.633","Score":"40.18","KEGG ID":"C19981","MS1 Composite Spectrum":"(386.1581, 2472.44)(403.1811, 2121.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ala Asn","Annotations":"Glu Ala Asn [ C12 H20 N4 O7, overall=49.77, db=49.77, METLIN ID=20249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ala Asn","Ionization mode":"+","Mass":"349.1627","Retention Time":"3.669","Score":"49.77","KEGG ID":"","MS1 Composite Spectrum":"(350.17, 3568.11)(351.1639, 1523.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Cys Met","Annotations":"Glu Cys Met [ C13 H23 N3 O6 S2, overall=29.59, db=29.59, METLIN ID=21667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Cys Met","Ionization mode":"+","Mass":"381.1064","Retention Time":"3.553","Score":"29.59","KEGG ID":"","MS1 Composite Spectrum":"(404.0949, 2229.2)(382.1149, 1422.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Cys Met +3.784","Annotations":"Glu Cys Met [ C13 H23 N3 O6 S2, overall=22.67, db=22.67, METLIN ID=21667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Cys Met +3.784","Ionization mode":"+","Mass":"381.1064","Retention Time":"3.784","Score":"22.67","KEGG ID":"","MS1 Composite Spectrum":"(364.1031, 3229.15)(404.0956, 2729.2)(382.1138, 2485.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Glu Thr","Annotations":"Glu Glu Thr [ C14 H23 N3 O9, overall=57.25, db=57.25, METLIN ID=15656 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Glu Thr","Ionization mode":"-","Mass":"423.1515","Retention Time":"4.473","Score":"57.25","KEGG ID":"","MS1 Composite Spectrum":"(422.1442, 5661.24)(423.1477, 1427.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N3 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu His Glu","Annotations":"Glu His Glu [ C16 H23 N5 O8, overall=69.06, db=69.06, METLIN ID=20800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu His Glu","Ionization mode":"-","Mass":"473.1743","Retention Time":"3.139","Score":"69.06","KEGG ID":"","MS1 Composite Spectrum":"(472.167, 3965.46)(473.1724, 1103.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu His Pro","Annotations":"Glu His Pro [ C16 H23 N5 O6, overall=46.80, db=46.80, METLIN ID=18096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu His Pro","Ionization mode":"+","Mass":"381.1643","Retention Time":"1.627","Score":"46.8","KEGG ID":"","MS1 Composite Spectrum":"(404.1546, 2721.3)(382.1696, 1936.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ile +1.673","Annotations":"Glu Ile [ C11 H20 N2 O5, overall=45.13, db=45.13, METLIN ID=23727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ile +1.673","Ionization mode":"+","Mass":"260.1379","Retention Time":"1.673","Score":"45.13","KEGG ID":"","MS1 Composite Spectrum":"(243.1337, 2175.7)(261.1453, 15440.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ile +1.745","Annotations":"Glu Ile [ C11 H20 N2 O5, overall=46.63, db=46.63, METLIN ID=23727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ile +1.745","Ionization mode":"+","Mass":"260.1376","Retention Time":"1.745","Score":"46.63","KEGG ID":"","MS1 Composite Spectrum":"(243.1338, 1435.76)(261.145, 9283.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ile Ala","Annotations":"Glu Ile Ala [ C14 H25 N3 O6, overall=48.80, db=48.80, METLIN ID=18382 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ile Ala","Ionization mode":"-","Mass":"331.1736","Retention Time":"3.187","Score":"48.8","KEGG ID":"","MS1 Composite Spectrum":"(330.1663, 2896.33)(331.1668, 1098.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ile Ala -3.482","Annotations":"Glu Ile Ala [ C14 H25 N3 O6, overall=73.66, db=73.66, METLIN ID=18382 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ile Ala -3.482","Ionization mode":"-","Mass":"331.1727","Retention Time":"3.482","Score":"73.66","KEGG ID":"","MS1 Composite Spectrum":"(330.1655, 3128.6)(331.1781, 616.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ile Ala -3.607","Annotations":"Glu Ile Ala [ C14 H25 N3 O6, overall=56.22, db=56.22, METLIN ID=18382 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ile Ala -3.607","Ionization mode":"-","Mass":"331.1734","Retention Time":"3.607","Score":"56.22","KEGG ID":"","MS1 Composite Spectrum":"(330.1661, 4639.88)(331.1682, 1627.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Leu Gly","Annotations":"Glu Leu Gly [ C13 H23 N3 O6, overall=77.25, db=77.25, METLIN ID=18137 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Leu Gly","Ionization mode":"-","Mass":"317.1578","Retention Time":"3.489","Score":"77.25","KEGG ID":"","MS1 Composite Spectrum":"(316.1505, 3730.16)(317.1523, 707.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Lys Arg","Annotations":"Glu Lys Arg [ C17 H33 N7 O6, overall=27.22, db=27.22, METLIN ID=23549 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Lys Arg","Ionization mode":"+","Mass":"453.2283","Retention Time":"8.207","Score":"27.22","KEGG ID":"","MS1 Composite Spectrum":"(454.2356, 4449.65)(455.2352, 2618.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H33 N7 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Lys Asp","Annotations":"Glu Lys Asp [ C15 H26 N4 O8, overall=61.89, db=61.89, METLIN ID=22364 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Lys Asp","Ionization mode":"+","Mass":"407.203","Retention Time":"3.23","Score":"61.89","KEGG ID":"","MS1 Composite Spectrum":"(408.2103, 4081.47)(409.2111, 1234.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Phe Ala","Annotations":"Glu Phe Ala [ C17 H23 N3 O6, overall=79.29, db=79.29, METLIN ID=16766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Phe Ala","Ionization mode":"+","Mass":"382.1851","Retention Time":"3.104","Score":"79.29","KEGG ID":"","MS1 Composite Spectrum":"(383.1924, 14313.16)(384.1959, 3588.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Phe Asn","Annotations":"Glu Phe Asn [ C18 H24 N4 O7, overall=56.60, db=56.60, METLIN ID=16301 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Phe Asn","Ionization mode":"+","Mass":"408.1684","Retention Time":"10.018","Score":"56.6","KEGG ID":"","MS1 Composite Spectrum":"(409.1757, 16010.39)(410.1779, 3690.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Phe Tyr","Annotations":"Glu Phe Tyr [ C23 H27 N3 O7, overall=62.62, db=62.62, METLIN ID=19564 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Phe Tyr","Ionization mode":"+","Mass":"474.2104","Retention Time":"3.92","Score":"62.62","KEGG ID":"","MS1 Composite Spectrum":"(475.2177, 3402.95)(476.22, 1349.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Pro Val","Annotations":"Glu Pro Val [ C15 H25 N3 O6, overall=68.90, db=68.90, METLIN ID=18433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Pro Val","Ionization mode":"+","Mass":"343.1741","Retention Time":"0.94","Score":"68.9","KEGG ID":"","MS1 Composite Spectrum":"(344.1814, 36672.3)(345.1819, 9033.05)(346.1672, 2134.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ser Phe","Annotations":"Glu Ser Phe [ C17 H23 N3 O7, overall=81.78, db=81.78, METLIN ID=20561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ser Phe","Ionization mode":"+","Mass":"398.1798","Retention Time":"3.034","Score":"81.78","KEGG ID":"","MS1 Composite Spectrum":"(399.1871, 9825.76)(400.1891, 2153.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Val Asp","Annotations":"Glu Val Asp [ C14 H23 N3 O8, overall=58.58, db=58.58, METLIN ID=20788 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Val Asp","Ionization mode":"-","Mass":"361.1476","Retention Time":"1.063","Score":"58.58","KEGG ID":"","MS1 Composite Spectrum":"(360.1403, 4356.85)(361.1415, 1256.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Val Pro","Annotations":"Glu Val Pro [ C15 H25 N3 O6, overall=45.24, db=45.24, METLIN ID=19442 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Val Pro","Ionization mode":"+","Mass":"343.1756","Retention Time":"3.837","Score":"45.24","KEGG ID":"","MS1 Composite Spectrum":"(366.1665, 1311.5)(344.1825, 3054.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glucoheptonic acid","Annotations":"Glucoheptonic acid [ C7 H14 O8, overall=25.41, db=25.41, CAS ID=23351-51-1, METLIN ID=3365 ]","CAS Number":"23351-51-1","ChEBI ID":"","Compound Name":"Glucoheptonic acid","Ionization mode":"+","Mass":"113.0338","Retention Time":"1.403","Score":"25.41","KEGG ID":"","MS1 Composite Spectrum":"(249.0555, 2702.25)(131.0682, 2150.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glucosyloxyanthraquinone","Annotations":"Glucosyloxyanthraquinone [ C20 H18 O8, overall=77.22, db=77.22, KEGG ID=C03503, METLIN ID=65990 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glucosyloxyanthraquinone","Ionization mode":"-","Mass":"386.0987","Retention Time":"6.344","Score":"77.22","KEGG ID":"C03503","MS1 Composite Spectrum":"(385.0914, 6015.62)(386.0948, 1368.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glucovanillin","Annotations":"Glucovanillin [ C14 H18 O8, overall=34.79, db=34.79, CAS ID=494-08-6, KEGG ID=C19808, METLIN ID=73372 ]","CAS Number":"494-08-6","ChEBI ID":"","Compound Name":"Glucovanillin","Ionization mode":"+","Mass":"314.1028","Retention Time":"1.632","Score":"34.79","KEGG ID":"C19808","MS1 Composite Spectrum":"(315.1116, 1901.03)(332.1361, 5219.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-1 +1.636","Annotations":"Glu-P-1 [ C11 H10 N4, overall=47.62, db=47.62, CAS ID=67730-11-4, KEGG ID=C19244, METLIN ID=72965 ]","CAS Number":"67730-11-4","ChEBI ID":"","Compound Name":"Glu-P-1 +1.636","Ionization mode":"+","Mass":"198.0902","Retention Time":"1.636","Score":"47.62","KEGG ID":"C19244","MS1 Composite Spectrum":"(216.1244, 11037.48)(414.2086, 1972.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-1 +3.798","Annotations":"Glu-P-1 [ C11 H10 N4, overall=47.55, db=47.55, CAS ID=67730-11-4, KEGG ID=C19244, METLIN ID=72965 ]","CAS Number":"67730-11-4","ChEBI ID":"","Compound Name":"Glu-P-1 +3.798","Ionization mode":"+","Mass":"176.1074","Retention Time":"3.798","Score":"47.55","KEGG ID":"C19244","MS1 Composite Spectrum":"(199.0977, 2347.81)(177.1122, 1359.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-1 +5.666","Annotations":"Glu-P-1 [ C11 H10 N4, overall=79.85, db=79.85, CAS ID=67730-11-4, KEGG ID=C19244, METLIN ID=72965 ]","CAS Number":"67730-11-4","ChEBI ID":"","Compound Name":"Glu-P-1 +5.666","Ionization mode":"+","Mass":"198.09","Retention Time":"5.666","Score":"79.85","KEGG ID":"C19244","MS1 Composite Spectrum":"(221.0793, 4755.09)(199.0971, 8115.55)(200.0998, 1462.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-2","Annotations":"Glu-P-2 [ C10 H8 N4, overall=46.20, db=46.20, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ]","CAS Number":"67730-10-3","ChEBI ID":"","Compound Name":"Glu-P-2","Ionization mode":"+","Mass":"162.0937","Retention Time":"1.398","Score":"46.2","KEGG ID":"C19245","MS1 Composite Spectrum":"(185.0827, 30353.19)(347.1798, 4750.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-2 +3.679","Annotations":"Glu-P-2 [ C10 H8 N4, overall=46.71, db=46.71, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ]","CAS Number":"67730-10-3","ChEBI ID":"","Compound Name":"Glu-P-2 +3.679","Ionization mode":"+","Mass":"184.0737","Retention Time":"3.679","Score":"46.71","KEGG ID":"C19245","MS1 Composite Spectrum":"(185.0793, 2732.53)(202.1083, 2879.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-2 +4.415","Annotations":"Glu-P-2 [ C10 H8 N4, overall=47.59, db=47.59, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ]","CAS Number":"67730-10-3","ChEBI ID":"","Compound Name":"Glu-P-2 +4.415","Ionization mode":"+","Mass":"184.0749","Retention Time":"4.415","Score":"47.59","KEGG ID":"C19245","MS1 Composite Spectrum":"(185.082, 1379.12)(202.1088, 1606.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glutathione, oxidized","Annotations":"Glutathione, oxidized [ C20 H32 N6 O12 S2, overall=44.51, db=44.51, CAS ID=27025-41-8, KEGG ID=C00127, METLIN ID=45 ]","CAS Number":"27025-41-8","ChEBI ID":"","Compound Name":"Glutathione, oxidized","Ionization mode":"-","Mass":"612.1553","Retention Time":"11.427","Score":"44.51","KEGG ID":"C00127","MS1 Composite Spectrum":"(611.148, 1847.88)(612.1513, 650.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 N6 O12 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Arg Ile","Annotations":"Gly Arg Ile [ C14 H28 N6 O4, overall=29.90, db=29.90, METLIN ID=19916 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Arg Ile","Ionization mode":"+","Mass":"344.2155","Retention Time":"3.528","Score":"29.9","KEGG ID":"","MS1 Composite Spectrum":"(367.2062, 1807.45)(345.2218, 2585.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Asn Asn","Annotations":"Gly Asn Asn [ C10 H17 N5 O6, overall=51.17, db=51.17, METLIN ID=22421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Asn Asn","Ionization mode":"+","Mass":"303.1165","Retention Time":"3.751","Score":"51.17","KEGG ID":"","MS1 Composite Spectrum":"(304.1238, 3372.65)(305.1299, 1323.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Asp Gly -5.246","Annotations":"Gly Asp Gly [ C8 H13 N3 O6, overall=37.63, db=37.63, METLIN ID=16761 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Asp Gly -5.246","Ionization mode":"-","Mass":"247.0817","Retention Time":"5.246","Score":"37.63","KEGG ID":"","MS1 Composite Spectrum":"(493.1536, 786.84)(246.0748, 1748.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Gly Val","Annotations":"Gly Gly Val [ C9 H17 N3 O4, overall=49.95, db=49.95, METLIN ID=18321 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Gly Val","Ionization mode":"+","Mass":"253.1066","Retention Time":"0.978","Score":"49.95","KEGG ID":"","MS1 Composite Spectrum":"(254.1139, 3122.64)(255.1087, 1561.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly His +3.471","Annotations":"Gly His [ C8 H12 N4 O3, overall=46.05, db=46.05, METLIN ID=23939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly His +3.471","Ionization mode":"+","Mass":"212.0916","Retention Time":"3.471","Score":"46.05","KEGG ID":"","MS1 Composite Spectrum":"(235.0808, 1493.33)(213.0988, 3812.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly His Phe +3.254","Annotations":"Gly His Phe [ C17 H21 N5 O4, overall=61.04, db=61.04, METLIN ID=17499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly His Phe +3.254","Ionization mode":"+","Mass":"376.1849","Retention Time":"3.254","Score":"61.04","KEGG ID":"","MS1 Composite Spectrum":"(377.1922, 7420.18)(378.1931, 2354.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly His Val +1.386","Annotations":"Gly His Val [ C13 H21 N5 O4, overall=47.62, db=47.62, METLIN ID=23090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly His Val +1.386","Ionization mode":"+","Mass":"329.1685","Retention Time":"1.386","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(312.1666, 4442.63)(330.173, 3567.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Ile Ala +1.397","Annotations":"Gly Ile Ala [ C11 H21 N3 O4, overall=32.32, db=32.32, METLIN ID=20118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Ile Ala +1.397","Ionization mode":"+","Mass":"259.1524","Retention Time":"1.397","Score":"32.32","KEGG ID":"","MS1 Composite Spectrum":"(260.1597, 16044.15)(261.1558, 5263.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Ile Ala -3.566","Annotations":"Gly Ile Ala [ C11 H21 N3 O4, overall=86.30, db=86.30, METLIN ID=20118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Ile Ala -3.566","Ionization mode":"-","Mass":"259.1528","Retention Time":"3.566","Score":"86.3","KEGG ID":"","MS1 Composite Spectrum":"(258.1455, 15354.42)(259.1486, 1963.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Arg","Annotations":"Gly Leu Arg [ C14 H28 N6 O4, overall=81.86, db=81.86, METLIN ID=20968 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Arg","Ionization mode":"+","Mass":"161.1178","Retention Time":"3.09","Score":"81.86","KEGG ID":"","MS1 Composite Spectrum":"(184.108, 2943.0)(345.2242, 8274.16)(346.225, 1458.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Arg +3.179","Annotations":"Gly Leu Arg [ C14 H28 N6 O4, overall=71.40, db=71.40, METLIN ID=20968 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Arg +3.179","Ionization mode":"+","Mass":"344.2177","Retention Time":"3.179","Score":"71.4","KEGG ID":"","MS1 Composite Spectrum":"(345.225, 16032.65)(346.2235, 3669.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Glu","Annotations":"Gly Leu Glu [ C13 H23 N3 O6, overall=40.34, db=40.34, METLIN ID=18319 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Glu","Ionization mode":"+","Mass":"317.1609","Retention Time":"3.65","Score":"40.34","KEGG ID":"","MS1 Composite Spectrum":"(340.1536, 1701.93)(318.1675, 4530.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu +3.392","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=74.65, db=74.65, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu +3.392","Ionization mode":"+","Mass":"301.2001","Retention Time":"3.392","Score":"74.65","KEGG ID":"","MS1 Composite Spectrum":"(302.2074, 9921.43)(303.2094, 2365.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu +4.133","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=77.70, db=77.70, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu +4.133","Ionization mode":"+","Mass":"301.2003","Retention Time":"4.133","Score":"77.7","KEGG ID":"","MS1 Composite Spectrum":"(324.1899, 1902.11)(302.2075, 6293.81)(303.2101, 1445.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu +4.437","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=49.80, db=49.80, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu +4.437","Ionization mode":"+","Mass":"323.1846","Retention Time":"4.437","Score":"49.8","KEGG ID":"","MS1 Composite Spectrum":"(324.1919, 13241.55)(325.1878, 5891.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu +4.681","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=47.43, db=47.43, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu +4.681","Ionization mode":"+","Mass":"301.2001","Retention Time":"4.681","Score":"47.43","KEGG ID":"","MS1 Composite Spectrum":"(324.1901, 1743.85)(302.2072, 4593.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu +4.776","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=45.78, db=45.78, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu +4.776","Ionization mode":"+","Mass":"301.1995","Retention Time":"4.776","Score":"45.78","KEGG ID":"","MS1 Composite Spectrum":"(324.1887, 1478.97)(302.2067, 2215.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu -3.987","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=72.51, db=72.51, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu -3.987","Ionization mode":"-","Mass":"301.1994","Retention Time":"3.987","Score":"72.51","KEGG ID":"","MS1 Composite Spectrum":"(300.1921, 3351.65)(301.1949, 819.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu -5.339","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=61.84, db=61.84, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu -5.339","Ionization mode":"-","Mass":"301.199","Retention Time":"5.339","Score":"61.84","KEGG ID":"","MS1 Composite Spectrum":"(300.1917, 2619.44)(301.1931, 676.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Phe","Annotations":"Gly Phe [ C11 H14 N2 O3, overall=75.31, db=75.31, METLIN ID=23966 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Phe","Ionization mode":"-","Mass":"222.0999","Retention Time":"3.999","Score":"75.31","KEGG ID":"","MS1 Composite Spectrum":"(221.0926, 4575.51)(222.097, 860.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Pro Ala","Annotations":"Gly Pro Ala [ C10 H17 N3 O4, overall=46.50, db=46.50, METLIN ID=16082 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Pro Ala","Ionization mode":"+","Mass":"261.1328","Retention Time":"0.947","Score":"46.5","KEGG ID":"","MS1 Composite Spectrum":"(244.1297, 2631.43)(262.1398, 2209.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Pro Gly","Annotations":"Gly Pro Gly [ C9 H15 N3 O4, overall=45.09, db=45.09, METLIN ID=17426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Pro Gly","Ionization mode":"+","Mass":"212.0805","Retention Time":"1.607","Score":"45.09","KEGG ID":"","MS1 Composite Spectrum":"(230.1143, 4937.49)(442.1946, 2251.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Pro Gly +1.379","Annotations":"Gly Pro Gly [ C9 H15 N3 O4, overall=47.13, db=47.13, METLIN ID=17426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Pro Gly +1.379","Ionization mode":"+","Mass":"207.1238","Retention Time":"1.379","Score":"47.13","KEGG ID":"","MS1 Composite Spectrum":"(230.1132, 17177.44)(437.2322, 1303.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Pro Ile","Annotations":"Gly Pro Ile [ C13 H23 N3 O4, overall=32.05, db=32.05, METLIN ID=20396 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Pro Ile","Ionization mode":"+","Mass":"285.1678","Retention Time":"3.325","Score":"32.05","KEGG ID":"","MS1 Composite Spectrum":"(286.1751, 3484.4)(287.1725, 1307.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Ser Trp","Annotations":"Gly Ser Trp [ C16 H20 N4 O5, overall=65.33, db=65.33, METLIN ID=19662 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Ser Trp","Ionization mode":"+","Mass":"348.144","Retention Time":"3.509","Score":"65.33","KEGG ID":"","MS1 Composite Spectrum":"(349.1513, 5458.56)(350.1546, 1716.22)(351.1523, 1602.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Trp Phe","Annotations":"Gly Trp Phe [ C22 H24 N4 O4, overall=59.70, db=59.70, METLIN ID=15902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Trp Phe","Ionization mode":"+","Mass":"408.1824","Retention Time":"3.965","Score":"59.7","KEGG ID":"","MS1 Composite Spectrum":"(409.1897, 5648.53)(410.1939, 1710.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Tyr Arg","Annotations":"Gly Tyr Arg [ C17 H26 N6 O5, overall=74.51, db=74.51, METLIN ID=16013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Tyr Arg","Ionization mode":"+","Mass":"394.1954","Retention Time":"0.928","Score":"74.51","KEGG ID":"","MS1 Composite Spectrum":"(395.2026, 9176.97)(396.2045, 2370.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Tyr Asn","Annotations":"Gly Tyr Asn [ C15 H20 N4 O6, overall=77.69, db=77.69, METLIN ID=23524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Tyr Asn","Ionization mode":"-","Mass":"398.1422","Retention Time":"3.816","Score":"77.69","KEGG ID":"","MS1 Composite Spectrum":"(397.135, 8305.4)(398.1383, 1706.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Tyr Gly","Annotations":"Gly Tyr Gly [ C13 H17 N3 O5, overall=46.56, db=46.56, METLIN ID=15854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Tyr Gly","Ionization mode":"+","Mass":"156.0715","Retention Time":"0.987","Score":"46.56","KEGG ID":"","MS1 Composite Spectrum":"(157.0789, 1695.37)(313.1501, 2982.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Tyr Pro","Annotations":"Gly Tyr Pro [ C16 H21 N3 O5, overall=66.44, db=66.44, METLIN ID=20439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Tyr Pro","Ionization mode":"+","Mass":"352.1745","Retention Time":"3.236","Score":"66.44","KEGG ID":"","MS1 Composite Spectrum":"(353.1818, 9805.53)(354.182, 1039.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Val Ile","Annotations":"Gly Val Ile [ C13 H25 N3 O4, overall=49.86, db=49.86, METLIN ID=21870 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Val Ile","Ionization mode":"+","Mass":"309.1686","Retention Time":"3.406","Score":"49.86","KEGG ID":"","MS1 Composite Spectrum":"(310.1759, 6353.4)(311.1733, 2196.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Val Met +4.536","Annotations":"Gly Val Met [ C12 H23 N3 O4 S, overall=39.94, db=39.94, METLIN ID=19402 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Val Met +4.536","Ionization mode":"+","Mass":"327.1259","Retention Time":"4.536","Score":"39.94","KEGG ID":"","MS1 Composite Spectrum":"(328.1332, 10252.69)(329.1373, 2369.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Val Tyr","Annotations":"Gly Val Tyr [ C16 H23 N3 O5, overall=42.61, db=42.61, METLIN ID=16528 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Val Tyr","Ionization mode":"+","Mass":"337.1624","Retention Time":"4.152","Score":"42.61","KEGG ID":"","MS1 Composite Spectrum":"(338.1697, 1399.37)(355.1963, 5238.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glyburide","Annotations":"Glyburide [ C23 H28 Cl N3 O5 S, overall=37.15, db=37.15, CAS ID=10238-21-8, KEGG ID=C07022, METLIN ID=3129 ]","CAS Number":"10238-21-8","ChEBI ID":"","Compound Name":"Glyburide","Ionization mode":"-","Mass":"553.163","Retention Time":"3.575","Score":"37.15","KEGG ID":"C07022","MS1 Composite Spectrum":"(1105.321, 740.28)(552.1553, 2326.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 Cl N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glyburide -3.674","Annotations":"Glyburide [ C23 H28 Cl N3 O5 S, overall=54.97, db=54.97, CAS ID=10238-21-8, KEGG ID=C07022, METLIN ID=3129 ]","CAS Number":"10238-21-8","ChEBI ID":"","Compound Name":"Glyburide -3.674","Ionization mode":"-","Mass":"553.164","Retention Time":"3.674","Score":"54.97","KEGG ID":"C07022","MS1 Composite Spectrum":"(1105.3228, 801.23)(552.1564, 1599.4)(553.1588, 611.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 Cl N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glycerol","Annotations":"Glycerol [ C3 H8 O3, overall=47.48, db=47.48, CAS ID=56-81-5, KEGG ID=C00116, METLIN ID=105, HMP ID=HMDB00131 ]","CAS Number":"56-81-5","ChEBI ID":"","Compound Name":"Glycerol","Ionization mode":"+","Mass":"92.0475","Retention Time":"1.019","Score":"47.48","KEGG ID":"C00116","MS1 Composite Spectrum":"(115.0367, 42145.36)(110.0808, 1524.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O3","Frequency":"1","HMP ID":"HMDB00131","LMP ID":""},{"Metabolite":"Glycerophospho-N-Arachidonoyl Ethanolamine","Annotations":"Glycerophospho-N-Arachidonoyl Ethanolamine [ C25 H44 N O7 P, overall=68.15, db=68.15, CAS ID=201738-25-2, METLIN ID=45331 ]","CAS Number":"201738-25-2","ChEBI ID":"","Compound Name":"Glycerophospho-N-Arachidonoyl Ethanolamine","Ionization mode":"+","Mass":"501.2845","Retention Time":"5.554","Score":"68.15","KEGG ID":"","MS1 Composite Spectrum":"(502.2917, 5731.92)(503.2949, 2123.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H44 N O7 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glycobismine A","Annotations":"Glycobismine A [ C37 H34 N2 O6, overall=66.73, db=66.73, CAS ID=91147-20-5, KEGG ID=C10685, METLIN ID=68493 ]","CAS Number":"91147-20-5","ChEBI ID":"","Compound Name":"Glycobismine A","Ionization mode":"+","Mass":"602.243","Retention Time":"3.17","Score":"66.73","KEGG ID":"C10685","MS1 Composite Spectrum":"(603.2503, 8521.66)(604.2537, 2529.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H34 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glycobismine A +3.311","Annotations":"Glycobismine A [ C37 H34 N2 O6, overall=72.72, db=72.72, CAS ID=91147-20-5, KEGG ID=C10685, METLIN ID=68493 ]","CAS Number":"91147-20-5","ChEBI ID":"","Compound Name":"Glycobismine A +3.311","Ionization mode":"+","Mass":"602.2422","Retention Time":"3.311","Score":"72.72","KEGG ID":"C10685","MS1 Composite Spectrum":"(603.2495, 7320.8)(604.2531, 2764.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H34 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glycolic acid","Annotations":"Glycolic acid [ C2 H4 O3, overall=38.47, db=38.47, Lipid ID=LMFA01050148, CAS ID=79-14-1, KEGG ID=C00160, METLIN ID=3219, HMP ID=HMDB00115 ]","CAS Number":"79-14-1","ChEBI ID":"","Compound Name":"Glycolic acid","Ionization mode":"+","Mass":"76.0153","Retention Time":"3.241","Score":"38.47","KEGG ID":"C00160","MS1 Composite Spectrum":"(77.0222, 3972.73)(153.0387, 3585.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 O3","Frequency":"1","HMP ID":"HMDB00115","LMP ID":"LMFA01050148"},{"Metabolite":"Glycyl-L-leucine +2.123","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=82.37, db=82.37, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine +2.123","Ionization mode":"+","Mass":"188.1166","Retention Time":"2.123","Score":"82.37","KEGG ID":"C02155","MS1 Composite Spectrum":"(189.1239, 15402.81)(190.1265, 2023.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"1","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Glycyl-L-leucine -1.153","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=47.58, db=47.58, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine -1.153","Ionization mode":"-","Mass":"188.1163","Retention Time":"1.153","Score":"47.58","KEGG ID":"C02155","MS1 Composite Spectrum":"(187.1089, 2527.09)(247.1303, 1162.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"1","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Glycyl-L-leucine -1.329","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=73.18, db=73.18, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ]","CAS Number":"869-19-2","ChEBI ID":"","Compound Name":"Glycyl-L-leucine -1.329","Ionization mode":"-","Mass":"188.1156","Retention Time":"1.329","Score":"73.18","KEGG ID":"C02155","MS1 Composite Spectrum":"(187.1083, 4331.67)(188.1112, 744.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"1","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Gly-HoPhe-OH","Annotations":"Gly-HoPhe-OH [ C17 H16 N2 O6, overall=61.86, db=61.86, METLIN ID=65345 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly-HoPhe-OH","Ionization mode":"-","Mass":"344.1043","Retention Time":"1.613","Score":"61.86","KEGG ID":"","MS1 Composite Spectrum":"(343.097, 2398.65)(344.0996, 685.34)(345.0844, 566.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gö 6983 -7.88","Annotations":"Gö 6983 [ C26 H26 N4 O3, overall=66.91, db=66.91, CAS ID=133053-19-7, METLIN ID=45529 ]","CAS Number":"133053-19-7","ChEBI ID":"","Compound Name":"Gö 6983 -7.88","Ionization mode":"-","Mass":"488.206","Retention Time":"7.88","Score":"66.91","KEGG ID":"","MS1 Composite Spectrum":"(487.1987, 1892.21)(488.2031, 789.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gonyautoxin 5","Annotations":"Gonyautoxin 5 [ C10 H17 N7 O7 S, overall=85.12, db=85.12, CAS ID=64296-25-9, KEGG ID=C20018, METLIN ID=73503 ]","CAS Number":"64296-25-9","ChEBI ID":"","Compound Name":"Gonyautoxin 5","Ionization mode":"-","Mass":"439.1129","Retention Time":"6.987","Score":"85.12","KEGG ID":"C20018","MS1 Composite Spectrum":"(438.1056, 8444.47)(439.109, 1951.41)(440.1079, 743.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N7 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gracillin","Annotations":"Gracillin [ C45 H72 O17, overall=82.53, db=82.53, CAS ID=19083-00-2, KEGG ID=C08901, METLIN ID=67256 ]","CAS Number":"19083-00-2","ChEBI ID":"","Compound Name":"Gracillin","Ionization mode":"-","Mass":"944.498","Retention Time":"7.861","Score":"82.53","KEGG ID":"C08901","MS1 Composite Spectrum":"(943.4908, 3923.14)(944.4954, 2319.27)(945.4942, 1189.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H72 O17","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gramine","Annotations":"Gramine [ C11 H14 N2, overall=61.50, db=61.50, CAS ID=87-52-5, KEGG ID=C08304, METLIN ID=66897 ]","CAS Number":"87-52-5","ChEBI ID":"","Compound Name":"Gramine","Ionization mode":"+","Mass":"174.1162","Retention Time":"3.809","Score":"61.5","KEGG ID":"C08304","MS1 Composite Spectrum":"(175.1235, 7519.77)(176.1269, 2076.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron","Annotations":"Granisetron [ C18 H24 N4 O, overall=31.41, db=31.41, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ]","CAS Number":"109889-09-0","ChEBI ID":"","Compound Name":"Granisetron","Ionization mode":"+","Mass":"334.174","Retention Time":"1.012","Score":"31.41","KEGG ID":"C07023","MS1 Composite Spectrum":"(335.1813, 4263.68)(336.1821, 1602.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron +6.63","Annotations":"Granisetron [ C18 H24 N4 O, overall=65.96, db=65.96, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ]","CAS Number":"109889-09-0","ChEBI ID":"","Compound Name":"Granisetron +6.63","Ionization mode":"+","Mass":"334.179","Retention Time":"6.63","Score":"65.96","KEGG ID":"C07023","MS1 Composite Spectrum":"(335.1862, 9233.52)(336.1906, 2305.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron -3.397","Annotations":"Granisetron [ C18 H24 N4 O, overall=80.20, db=80.20, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ]","CAS Number":"109889-09-0","ChEBI ID":"","Compound Name":"Granisetron -3.397","Ionization mode":"-","Mass":"372.2151","Retention Time":"3.397","Score":"80.2","KEGG ID":"C07023","MS1 Composite Spectrum":"(371.2078, 8013.83)(372.2109, 2016.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron metabolite 3","Annotations":"Granisetron metabolite 3 [ C18 H24 N4 O2, overall=63.89, db=63.89, CAS ID=, METLIN ID=3147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 3","Ionization mode":"-","Mass":"328.1923","Retention Time":"10.926","Score":"63.89","KEGG ID":"","MS1 Composite Spectrum":"(327.185, 3549.84)(328.1813, 1024.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron metabolite 4 +1.193","Annotations":"Granisetron metabolite 4 [ C17 H22 N4 O2, overall=77.80, db=77.80, CAS ID=, METLIN ID=3150 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 4 +1.193","Ionization mode":"+","Mass":"336.1547","Retention Time":"1.193","Score":"77.8","KEGG ID":"","MS1 Composite Spectrum":"(337.1619, 12387.78)(338.1647, 2598.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron metabolite 4 -10.412","Annotations":"Granisetron metabolite 4 [ C17 H22 N4 O2, overall=59.26, db=59.26, CAS ID=, METLIN ID=3150 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 4 -10.412","Ionization mode":"-","Mass":"314.1745","Retention Time":"10.412","Score":"59.26","KEGG ID":"","MS1 Composite Spectrum":"(313.1672, 2934.51)(314.1653, 888.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Graphinone +11.698","Annotations":"Graphinone [ C16 H24 O5, overall=44.63, db=44.63, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone +11.698","Ionization mode":"+","Mass":"296.1626","Retention Time":"11.698","Score":"44.63","KEGG ID":"C09674","MS1 Composite Spectrum":"(615.3149, 4424.55)(297.1691, 1686.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Graphinone -7.523","Annotations":"Graphinone [ C16 H24 O5, overall=60.45, db=60.45, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone -7.523","Ionization mode":"-","Mass":"342.17","Retention Time":"7.523","Score":"60.45","KEGG ID":"C09674","MS1 Composite Spectrum":"(341.1628, 5094.87)(342.1652, 1000.67)(343.1566, 1550.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Grayanotoxin I","Annotations":"Grayanotoxin I [ C22 H36 O7, overall=47.04, db=47.04, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ]","CAS Number":"9/6/4720","ChEBI ID":"","Compound Name":"Grayanotoxin I","Ionization mode":"+","Mass":"412.2464","Retention Time":"8.349","Score":"47.04","KEGG ID":"C09103","MS1 Composite Spectrum":"(435.2358, 2533.53)(430.2799, 1429.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Grayanotoxin I +6.445","Annotations":"Grayanotoxin I [ C22 H36 O7, overall=53.24, db=53.24, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ]","CAS Number":"9/6/4720","ChEBI ID":"","Compound Name":"Grayanotoxin I +6.445","Ionization mode":"+","Mass":"429.2709","Retention Time":"6.445","Score":"53.24","KEGG ID":"C09103","MS1 Composite Spectrum":"(430.2782, 27334.43)(431.2806, 2110.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GS 1500","Annotations":"GS 1500 [ C31 H44 O3 S, overall=50.40, db=50.40, Lipid ID=LMST03020614, METLIN ID=42540 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GS 1500","Ionization mode":"-","Mass":"496.3014","Retention Time":"7.761","Score":"50.4","KEGG ID":"","MS1 Composite Spectrum":"(495.2941, 2035.09)(496.2927, 648.35)(497.2891, 594.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H44 O3 S","Frequency":"1","HMP ID":"","LMP ID":"LMST03020614"},{"Metabolite":"guanabenz","Annotations":"guanabenz [ C8 H8 Cl2 N4, overall=41.73, db=41.73, CAS ID=5051-62-7, KEGG ID=C07034, METLIN ID=4058 ]","CAS Number":"5051-62-7","ChEBI ID":"","Compound Name":"guanabenz","Ionization mode":"-","Mass":"230.0144","Retention Time":"0.965","Score":"41.73","KEGG ID":"C07034","MS1 Composite Spectrum":"(229.0083, 2412.96)(289.0286, 6593.81)(275.012, 8159.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 Cl2 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Guanidine","Annotations":"Guanidine [ C H5 N3, overall=46.71, db=46.71, CAS ID=50-01-1, KEGG ID=C00179, METLIN ID=6342, HMP ID=HMDB01842 ]","CAS Number":"50-01-1","ChEBI ID":"","Compound Name":"Guanidine","Ionization mode":"+","Mass":"59.048","Retention Time":"0.936","Score":"46.71","KEGG ID":"C00179","MS1 Composite Spectrum":"(60.0553, 14198.94)(119.103, 2902.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H5 N3","Frequency":"1","HMP ID":"HMDB01842","LMP ID":""},{"Metabolite":"Guanidinoproclavaminic acid","Annotations":"Guanidinoproclavaminic acid [ C9 H16 N4 O4, overall=24.66, db=24.66, CAS ID=, KEGG ID=C06657, METLIN ID=64566 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Guanidinoproclavaminic acid","Ionization mode":"+","Mass":"244.1142","Retention Time":"4.166","Score":"24.66","KEGG ID":"C06657","MS1 Composite Spectrum":"(245.1217, 6539.23)(489.2346, 2333.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Guanidinoproclavaminic acid +0.954","Annotations":"Guanidinoproclavaminic acid [ C9 H16 N4 O4, overall=46.68, db=46.68, CAS ID=, KEGG ID=C06657, METLIN ID=64566 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Guanidinoproclavaminic acid +0.954","Ionization mode":"+","Mass":"122.0598","Retention Time":"0.954","Score":"46.68","KEGG ID":"C06657","MS1 Composite Spectrum":"(145.0498, 2750.34)(267.1059, 3281.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Guanidinoproclavaminic acid +4.474","Annotations":"Guanidinoproclavaminic acid [ C9 H16 N4 O4, overall=42.53, db=42.53, CAS ID=, KEGG ID=C06657, METLIN ID=64566 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Guanidinoproclavaminic acid +4.474","Ionization mode":"+","Mass":"244.1146","Retention Time":"4.474","Score":"42.53","KEGG ID":"C06657","MS1 Composite Spectrum":"(245.1233, 4622.78)(489.2331, 3277.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Guanosine -2.906","Annotations":"Guanosine [ C10 H13 N5 O5, overall=83.62, db=83.62, CAS ID=118-00-3, KEGG ID=C00387, METLIN ID=87, HMP ID=HMDB00133 ]","CAS Number":"118-00-3","ChEBI ID":"","Compound Name":"Guanosine -2.906","Ionization mode":"-","Mass":"283.0915","Retention Time":"2.906","Score":"83.62","KEGG ID":"C00387","MS1 Composite Spectrum":"(282.0842, 3935.6)(283.086, 611.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O5","Frequency":"1","HMP ID":"HMDB00133","LMP ID":""},{"Metabolite":"GW 0791","Annotations":"GW 0791 [ C25 H30 O3, overall=65.00, db=65.00, CAS ID=503620-39-1, KEGG ID=C15644, METLIN ID=70996 ]","CAS Number":"503620-39-1","ChEBI ID":"","Compound Name":"GW 0791","Ionization mode":"+","Mass":"378.2182","Retention Time":"5.343","Score":"65","KEGG ID":"C15644","MS1 Composite Spectrum":"(379.2255, 3683.24)(380.2296, 1440.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GW 409544","Annotations":"GW 409544 [ C31 H30 N2 O5, overall=60.63, db=60.63, CAS ID=258345-41-4, KEGG ID=C15623, METLIN ID=70982 ]","CAS Number":"258345-41-4","ChEBI ID":"","Compound Name":"GW 409544","Ionization mode":"-","Mass":"570.2392","Retention Time":"7.285","Score":"60.63","KEGG ID":"C15623","MS1 Composite Spectrum":"(569.232, 2512.59)(570.2362, 887.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H30 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GW 4869","Annotations":"GW 4869 [ C30 H28 N6 O2, overall=74.74, db=74.74, CAS ID=6823-69-4, METLIN ID=45463 ]","CAS Number":"6823-69-4","ChEBI ID":"","Compound Name":"GW 4869","Ionization mode":"-","Mass":"504.2264","Retention Time":"12.18","Score":"74.74","KEGG ID":"","MS1 Composite Spectrum":"(503.2191, 3436.14)(504.2229, 952.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H28 N6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GW 9662","Annotations":"GW 9662 [ C13 H9 Cl N2 O3, overall=58.21, db=58.21, CAS ID=22978-25-2, KEGG ID=C15627, METLIN ID=63072 ]","CAS Number":"22978-25-2","ChEBI ID":"","Compound Name":"GW 9662","Ionization mode":"-","Mass":"336.0511","Retention Time":"3.119","Score":"58.21","KEGG ID":"C15627","MS1 Composite Spectrum":"(335.0438, 5430.08)(336.0461, 1065.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H9 Cl N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GW 9662 -3.178","Annotations":"GW 9662 [ C13 H9 Cl N2 O3, overall=58.13, db=58.13, CAS ID=22978-25-2, KEGG ID=C15627, METLIN ID=63072 ]","CAS Number":"22978-25-2","ChEBI ID":"","Compound Name":"GW 9662 -3.178","Ionization mode":"-","Mass":"336.0507","Retention Time":"3.178","Score":"58.13","KEGG ID":"C15627","MS1 Composite Spectrum":"(335.0434, 9479.74)(336.0468, 1272.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H9 Cl N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GW 9662 -3.223","Annotations":"GW 9662 [ C13 H9 Cl N2 O3, overall=59.35, db=59.35, CAS ID=22978-25-2, KEGG ID=C15627, METLIN ID=63072 ]","CAS Number":"22978-25-2","ChEBI ID":"","Compound Name":"GW 9662 -3.223","Ionization mode":"-","Mass":"336.0511","Retention Time":"3.223","Score":"59.35","KEGG ID":"C15627","MS1 Composite Spectrum":"(335.0438, 4869.59)(336.047, 801.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H9 Cl N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GW 9662 -3.511","Annotations":"GW 9662 [ C13 H9 Cl N2 O3, overall=58.49, db=58.49, CAS ID=22978-25-2, KEGG ID=C15627, METLIN ID=63072 ]","CAS Number":"22978-25-2","ChEBI ID":"","Compound Name":"GW 9662 -3.511","Ionization mode":"-","Mass":"336.0507","Retention Time":"3.511","Score":"58.49","KEGG ID":"C15627","MS1 Composite Spectrum":"(335.0435, 7195.48)(336.0466, 1140.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H9 Cl N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GYKI 52895","Annotations":"GYKI 52895 [ C17 H17 N3 O2, overall=73.73, db=73.73, CAS ID=869360-93-0, KEGG ID=C15094, METLIN ID=70587 ]","CAS Number":"869360-93-0","ChEBI ID":"","Compound Name":"GYKI 52895","Ionization mode":"+","Mass":"317.1131","Retention Time":"1.62","Score":"73.73","KEGG ID":"C15094","MS1 Composite Spectrum":"(318.1204, 12920.21)(319.1324, 2816.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GYY 4137","Annotations":"GYY 4137 [ C11 H16 N O2 P S2, overall=47.13, db=47.13, CAS ID=106740-09-4, METLIN ID=64818 ]","CAS Number":"106740-09-4","ChEBI ID":"","Compound Name":"GYY 4137","Ionization mode":"-","Mass":"289.0365","Retention Time":"0.963","Score":"47.13","KEGG ID":"","MS1 Composite Spectrum":"(288.0291, 4341.8)(348.0517, 590.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N O2 P S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Halaminol A +11.911","Annotations":"Halaminol A [ C14 H29 N O, overall=57.63, db=57.63, Lipid ID=LMSP01080034, METLIN ID=53934 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Halaminol A +11.911","Ionization mode":"+","Mass":"227.2257","Retention Time":"11.911","Score":"57.63","KEGG ID":"","MS1 Composite Spectrum":"(228.233, 4162.01)(229.2354, 1591.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080034"},{"Metabolite":"Haloxydine","Annotations":"Haloxydine [ C5 H Cl2 F2 N O, overall=51.46, db=51.46, CAS ID=2693-61-0, KEGG ID=C19091, METLIN ID=72833 ]","CAS Number":"2693-61-0","ChEBI ID":"","Compound Name":"Haloxydine","Ionization mode":"-","Mass":"258.9637","Retention Time":"2.282","Score":"51.46","KEGG ID":"C19091","MS1 Composite Spectrum":"(257.9564, 4341.41)(258.956, 1102.24)(259.954, 635.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H Cl2 F2 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Harderoporphyrinogen","Annotations":"Harderoporphyrinogen [ C35 H42 N4 O6, overall=52.86, db=52.86, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ]","CAS Number":"42607-18-1","ChEBI ID":"","Compound Name":"Harderoporphyrinogen","Ionization mode":"+","Mass":"614.308","Retention Time":"9.08","Score":"52.86","KEGG ID":"","MS1 Composite Spectrum":"(637.2974, 7501.69)(638.3008, 5283.25)(1229.6218, 1604.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 N4 O6","Frequency":"1","HMP ID":"HMDB02160","LMP ID":""},{"Metabolite":"Harderoporphyrinogen +9.121","Annotations":"Harderoporphyrinogen [ C35 H42 N4 O6, overall=55.37, db=55.37, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ]","CAS Number":"42607-18-1","ChEBI ID":"","Compound Name":"Harderoporphyrinogen +9.121","Ionization mode":"+","Mass":"636.2889","Retention Time":"9.121","Score":"55.37","KEGG ID":"","MS1 Composite Spectrum":"(637.2962, 4253.14)(638.2984, 1657.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 N4 O6","Frequency":"1","HMP ID":"HMDB02160","LMP ID":""},{"Metabolite":"Harzianopyridone +3.315","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=49.65, db=49.65, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone +3.315","Ionization mode":"+","Mass":"281.1267","Retention Time":"3.315","Score":"49.65","KEGG ID":"C10150","MS1 Composite Spectrum":"(282.1339, 12827.91)(283.141, 4016.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Harzianopyridone +4.994","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=15.13, db=15.13, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone +4.994","Ionization mode":"+","Mass":"281.1277","Retention Time":"4.994","Score":"15.13","KEGG ID":"C10150","MS1 Composite Spectrum":"(304.1165, 1815.13)(282.1352, 5308.65)(283.1464, 2458.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"HC Blue No. 2 +1.621","Annotations":"HC Blue No. 2 [ C12 H19 N3 O5, overall=60.62, db=60.62, CAS ID=33229-34-4, KEGG ID=C19429, METLIN ID=73129 ]","CAS Number":"33229-34-4","ChEBI ID":"","Compound Name":"HC Blue No. 2 +1.621","Ionization mode":"+","Mass":"303.1436","Retention Time":"1.621","Score":"60.62","KEGG ID":"C19429","MS1 Composite Spectrum":"(286.1402, 8961.74)(287.1427, 2947.87)(304.151, 7264.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hederacoside C","Annotations":"Hederacoside C [ C59 H96 O26, overall=97.43, db=97.43, CAS ID=, METLIN ID=44386 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hederacoside C","Ionization mode":"+","Mass":"1242.6012","Retention Time":"6.967","Score":"97.43","KEGG ID":"","MS1 Composite Spectrum":"(1243.6085, 12979.19)(1244.6111, 9179.3)(1245.6139, 4022.41)(1246.6183, 1317.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C59 H96 O26","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Heliotrine","Annotations":"Heliotrine [ C16 H27 N O5, overall=79.15, db=79.15, CAS ID=303-33-3, KEGG ID=C10324, METLIN ID=68246 ]","CAS Number":"303-33-3","ChEBI ID":"","Compound Name":"Heliotrine","Ionization mode":"+","Mass":"330.216","Retention Time":"4.899","Score":"79.15","KEGG ID":"C10324","MS1 Composite Spectrum":"(331.2233, 10602.71)(332.2238, 2084.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Heliotrine +5.025","Annotations":"Heliotrine [ C16 H27 N O5, overall=81.18, db=81.18, CAS ID=303-33-3, KEGG ID=C10324, METLIN ID=68246 ]","CAS Number":"303-33-3","ChEBI ID":"","Compound Name":"Heliotrine +5.025","Ionization mode":"+","Mass":"330.2158","Retention Time":"5.025","Score":"81.18","KEGG ID":"C10324","MS1 Composite Spectrum":"(331.2231, 12379.52)(332.2254, 2739.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hematoporphyrin","Annotations":"Hematoporphyrin [ C34 H38 N4 O6, overall=59.68, db=59.68, CAS ID=14459-29-1, METLIN ID=5638, HMP ID=HMDB00668 ]","CAS Number":"14459-29-1","ChEBI ID":"","Compound Name":"Hematoporphyrin","Ionization mode":"-","Mass":"658.2971","Retention Time":"6.322","Score":"59.68","KEGG ID":"","MS1 Composite Spectrum":"(657.2898, 1780.0)(658.2937, 658.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O6","Frequency":"1","HMP ID":"HMDB00668","LMP ID":""},{"Metabolite":"heptadeca-2,9-dien-4,6-diyn-1,8-diol","Annotations":"heptadeca-2,9-dien-4,6-diyn-1,8-diol [ C17 H24 O2, overall=38.94, db=38.94, Lipid ID=LMFA05000022, METLIN ID=75248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"heptadeca-2,9-dien-4,6-diyn-1,8-diol","Ionization mode":"+","Mass":"260.1751","Retention Time":"3.029","Score":"38.94","KEGG ID":"","MS1 Composite Spectrum":"(283.1653, 2678.63)(261.1798, 1630.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000022"},{"Metabolite":"heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.708","Annotations":"heptadeca-2,9-dien-4,6-diyn-1,8-diol [ C17 H24 O2, overall=47.62, db=47.62, Lipid ID=LMFA05000022, METLIN ID=75248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.708","Ionization mode":"+","Mass":"278.1871","Retention Time":"11.708","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(261.1849, 2723.08)(279.1933, 1496.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000022"},{"Metabolite":"Heptopargil","Annotations":"Heptopargil [ C13 H19 N O, overall=47.58, db=47.58, CAS ID=73886-28-9, KEGG ID=C19134, METLIN ID=72875 ]","CAS Number":"73886-28-9","ChEBI ID":"","Compound Name":"Heptopargil","Ionization mode":"+","Mass":"105.051","Retention Time":"1.211","Score":"47.58","KEGG ID":"C19134","MS1 Composite Spectrum":"(123.0849, 1996.35)(228.1358, 6072.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Heudelottin C","Annotations":"Heudelottin C [ C39 H54 O11, overall=91.00, db=91.00, CAS ID=, METLIN ID=43978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Heudelottin C","Ionization mode":"-","Mass":"698.3685","Retention Time":"7.268","Score":"91","KEGG ID":"","MS1 Composite Spectrum":"(697.3612, 9248.6)(698.3644, 4014.9)(699.3643, 1419.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H54 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"hexachlorophene","Annotations":"hexachlorophene [ C13 H6 Cl6 O2, overall=39.91, db=39.91, CAS ID=70-30-4, KEGG ID=C08039, METLIN ID=4063 ]","CAS Number":"70-30-4","ChEBI ID":"","Compound Name":"hexachlorophene","Ionization mode":"-","Mass":"449.8525","Retention Time":"0.905","Score":"39.91","KEGG ID":"C08039","MS1 Composite Spectrum":"(448.8452, 2828.61)(449.8445, 947.51)(450.8433, 1002.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H6 Cl6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hexadecanoic acid, 2-iodo-; 2-Iodohexadecanoic acid","Annotations":"Hexadecanoic acid, 2-iodo-; 2-Iodohexadecanoic acid [ C16 H31 I O2, overall=81.74, db=81.74, Lipid ID=LMFA01090037, METLIN ID=74846 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hexadecanoic acid, 2-iodo-; 2-Iodohexadecanoic acid","Ionization mode":"-","Mass":"442.1573","Retention Time":"5.555","Score":"81.74","KEGG ID":"","MS1 Composite Spectrum":"(441.15, 4610.04)(442.1554, 957.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 I O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01090037"},{"Metabolite":"Hexahomomethionine","Annotations":"Hexahomomethionine [ C11 H23 N O2 S, overall=56.89, db=56.89, CAS ID=, KEGG ID=C17233, METLIN ID=64512 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hexahomomethionine","Ionization mode":"+","Mass":"255.1276","Retention Time":"5.155","Score":"56.89","KEGG ID":"C17233","MS1 Composite Spectrum":"(256.1349, 5876.3)(257.1367, 2204.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hexandraside D +1.396","Annotations":"Hexandraside D [ C39 H50 O19, overall=56.07, db=56.07, Lipid ID=LMPK12112016, METLIN ID=50432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hexandraside D +1.396","Ionization mode":"+","Mass":"822.2976","Retention Time":"1.396","Score":"56.07","KEGG ID":"","MS1 Composite Spectrum":"(823.3049, 8133.12)(824.3096, 2861.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H50 O19","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112016"},{"Metabolite":"hexane","Annotations":"hexane [ C6 H14, overall=80.83, db=80.83, Lipid ID=LMFA11000007, KEGG ID=C11271, METLIN ID=36775 ]","CAS Number":"","ChEBI ID":"","Compound Name":"hexane","Ionization mode":"+","Mass":"126.1023","Retention Time":"5.157","Score":"80.83","KEGG ID":"C11271","MS1 Composite Spectrum":"(109.099, 10443.13)(110.1024, 1180.23)(127.1098, 3379.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14","Frequency":"1","HMP ID":"","LMP ID":"LMFA11000007"},{"Metabolite":"Hexanoylglycine +1.238","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=47.58, db=47.58, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +1.238","Ionization mode":"+","Mass":"173.1057","Retention Time":"1.238","Score":"47.58","KEGG ID":"","MS1 Composite Spectrum":"(174.113, 10473.32)(175.1105, 3115.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"1","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hexanoylglycine +5.323","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=47.03, db=47.03, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +5.323","Ionization mode":"+","Mass":"173.1063","Retention Time":"5.323","Score":"47.03","KEGG ID":"","MS1 Composite Spectrum":"(156.1055, 1390.6)(196.0971, 1810.03)(174.1128, 5306.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"1","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hexanoylglycine +5.537","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=45.52, db=45.52, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +5.537","Ionization mode":"+","Mass":"173.1063","Retention Time":"5.537","Score":"45.52","KEGG ID":"","MS1 Composite Spectrum":"(156.1053, 1734.29)(174.1131, 6086.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"1","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hexazinone +4.037","Annotations":"Hexazinone [ C12 H20 N4 O2, overall=77.43, db=77.43, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ]","CAS Number":"51235-04-2","ChEBI ID":"","Compound Name":"Hexazinone +4.037","Ionization mode":"+","Mass":"269.1852","Retention Time":"4.037","Score":"77.43","KEGG ID":"C10926","MS1 Composite Spectrum":"(270.1925, 6630.21)(271.1957, 1433.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hexazinone -3.738","Annotations":"Hexazinone [ C12 H20 N4 O2, overall=80.85, db=80.85, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ]","CAS Number":"51235-04-2","ChEBI ID":"","Compound Name":"Hexazinone -3.738","Ionization mode":"-","Mass":"312.1788","Retention Time":"3.738","Score":"80.85","KEGG ID":"C10926","MS1 Composite Spectrum":"(311.1715, 9002.45)(312.1739, 1314.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hexestrol monomethyl ether","Annotations":"Hexestrol monomethyl ether [ C19 H24 O2, overall=85.72, db=85.72, KEGG ID=C15454, METLIN ID=70920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hexestrol monomethyl ether","Ionization mode":"+","Mass":"284.176","Retention Time":"3.998","Score":"85.72","KEGG ID":"C15454","MS1 Composite Spectrum":"(307.1655, 21689.6)(308.1683, 4972.92)(309.1684, 1211.4)(302.207, 2595.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hexobarbitone","Annotations":"Hexobarbitone [ C12 H16 N2 O3, overall=45.05, db=45.05, CAS ID=56-29-1, KEGG ID=C11723, METLIN ID=69178 ]","CAS Number":"56-29-1","ChEBI ID":"","Compound Name":"Hexobarbitone","Ionization mode":"+","Mass":"236.1172","Retention Time":"3.677","Score":"45.05","KEGG ID":"C11723","MS1 Composite Spectrum":"(237.1253, 2472.28)(254.1507, 5550.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hexylamine","Annotations":"Hexylamine [ C6 H15 N, overall=69.91, db=69.91, CAS ID=111-26-2, KEGG ID=C08306, METLIN ID=66899 ]","CAS Number":"111-26-2","ChEBI ID":"","Compound Name":"Hexylamine","Ionization mode":"+","Mass":"101.1202","Retention Time":"1.654","Score":"69.91","KEGG ID":"C08306","MS1 Composite Spectrum":"(102.1275, 4391.65)(103.1229, 435.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hildgardtene +0.936","Annotations":"Hildgardtene [ C21 H20 O3, overall=29.05, db=29.05, Lipid ID=LMPK12020282, METLIN ID=47498 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hildgardtene +0.936","Ionization mode":"+","Mass":"342.1182","Retention Time":"0.936","Score":"29.05","KEGG ID":"","MS1 Composite Spectrum":"(365.1061, 3920.61)(343.1278, 4195.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020282"},{"Metabolite":"Hildgardtene +5.122","Annotations":"Hildgardtene [ C21 H20 O3, overall=60.92, db=60.92, Lipid ID=LMPK12020282, METLIN ID=47498 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hildgardtene +5.122","Ionization mode":"+","Mass":"320.1385","Retention Time":"5.122","Score":"60.92","KEGG ID":"","MS1 Composite Spectrum":"(343.1292, 1656.77)(321.1455, 4436.2)(322.1583, 1442.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020282"},{"Metabolite":"Hinokitiol glucoside","Annotations":"Hinokitiol glucoside [ C16 H22 O7, overall=79.47, db=79.47, KEGG ID=C15451, METLIN ID=70917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hinokitiol glucoside","Ionization mode":"-","Mass":"326.1355","Retention Time":"6.425","Score":"79.47","KEGG ID":"C15451","MS1 Composite Spectrum":"(325.1282, 6242.94)(326.1311, 1222.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hippuristanolide -7.41","Annotations":"Hippuristanolide [ C30 H44 O6, overall=67.38, db=67.38, Lipid ID=LMST01090006, METLIN ID=84249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hippuristanolide -7.41","Ionization mode":"-","Mass":"546.3196","Retention Time":"7.41","Score":"67.38","KEGG ID":"","MS1 Composite Spectrum":"(545.3123, 2254.22)(546.315, 991.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST01090006"},{"Metabolite":"His Ala +0.923","Annotations":"His Ala [ C9 H14 N4 O3, overall=44.62, db=44.62, METLIN ID=23906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Ala +0.923","Ionization mode":"+","Mass":"226.1075","Retention Time":"0.923","Score":"44.62","KEGG ID":"","MS1 Composite Spectrum":"(249.0986, 1921.71)(227.1147, 17894.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Arg","Annotations":"His Arg [ C12 H21 N7 O3, overall=45.56, db=45.56, METLIN ID=23861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Arg","Ionization mode":"+","Mass":"311.1723","Retention Time":"4.408","Score":"45.56","KEGG ID":"","MS1 Composite Spectrum":"(312.1808, 2074.62)(329.2052, 2391.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N7 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Arg +3.532","Annotations":"His Arg [ C12 H21 N7 O3, overall=40.24, db=40.24, METLIN ID=23861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Arg +3.532","Ionization mode":"+","Mass":"311.1725","Retention Time":"3.532","Score":"40.24","KEGG ID":"","MS1 Composite Spectrum":"(334.1628, 1491.12)(312.1794, 3695.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N7 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Arg Ala","Annotations":"His Arg Ala [ C15 H26 N8 O4, overall=67.44, db=67.44, METLIN ID=21964 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Arg Ala","Ionization mode":"+","Mass":"399.2346","Retention Time":"4.685","Score":"67.44","KEGG ID":"","MS1 Composite Spectrum":"(400.2418, 6458.0)(401.2446, 2063.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Asn Met","Annotations":"His Asn Met [ C15 H24 N6 O5 S, overall=40.28, db=40.28, METLIN ID=16161 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Asn Met","Ionization mode":"+","Mass":"400.1547","Retention Time":"7.634","Score":"40.28","KEGG ID":"","MS1 Composite Spectrum":"(423.144, 1720.84)(401.1619, 2289.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Asp Thr","Annotations":"His Asp Thr [ C14 H21 N5 O7, overall=74.56, db=74.56, METLIN ID=20530 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Asp Thr","Ionization mode":"+","Mass":"393.1249","Retention Time":"1.012","Score":"74.56","KEGG ID":"","MS1 Composite Spectrum":"(394.1321, 7220.13)(395.1398, 1393.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Asp Thr +1.009","Annotations":"His Asp Thr [ C14 H21 N5 O7, overall=44.74, db=44.74, METLIN ID=20530 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Asp Thr +1.009","Ionization mode":"+","Mass":"371.1419","Retention Time":"1.009","Score":"44.74","KEGG ID":"","MS1 Composite Spectrum":"(394.1323, 3867.88)(389.1735, 3863.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Cys Arg","Annotations":"His Cys Arg [ C15 H26 N8 O4 S, overall=79.64, db=79.64, METLIN ID=21673 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Cys Arg","Ionization mode":"-","Mass":"474.1986","Retention Time":"6.924","Score":"79.64","KEGG ID":"","MS1 Composite Spectrum":"(473.1913, 4483.17)(474.1954, 1159.38)(475.2045, 619.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N8 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Gln","Annotations":"His Gln [ C11 H17 N5 O4, overall=45.94, db=45.94, METLIN ID=23820 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Gln","Ionization mode":"+","Mass":"300.1542","Retention Time":"5.6","Score":"45.94","KEGG ID":"","MS1 Composite Spectrum":"(301.1612, 5946.06)(601.3188, 1318.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Gln Tyr","Annotations":"His Gln Tyr [ C20 H26 N6 O6, overall=51.18, db=51.18, METLIN ID=16001 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Gln Tyr","Ionization mode":"+","Mass":"463.2144","Retention Time":"3.423","Score":"51.18","KEGG ID":"","MS1 Composite Spectrum":"(464.2217, 7737.6)(465.2222, 1491.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His His","Annotations":"His His [ C12 H16 N6 O3, overall=57.75, db=57.75, METLIN ID=23880 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His His","Ionization mode":"+","Mass":"292.1311","Retention Time":"3.568","Score":"57.75","KEGG ID":"","MS1 Composite Spectrum":"(293.1384, 4816.01)(294.1428, 1739.67)(295.1304, 2287.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Ile Val","Annotations":"His Ile Val [ C17 H29 N5 O4, overall=19.82, db=19.82, METLIN ID=19355 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Ile Val","Ionization mode":"+","Mass":"367.2213","Retention Time":"3.954","Score":"19.82","KEGG ID":"","MS1 Composite Spectrum":"(368.2287, 5961.29)(369.2442, 3407.08)(385.2548, 1877.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys","Annotations":"His Lys [ C12 H21 N5 O3, overall=52.69, db=52.69, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys","Ionization mode":"+","Mass":"305.1453","Retention Time":"1.131","Score":"52.69","KEGG ID":"","MS1 Composite Spectrum":"(306.1525, 5722.32)(307.1533, 1668.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys +3.159","Annotations":"His Lys [ C12 H21 N5 O3, overall=58.75, db=58.75, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys +3.159","Ionization mode":"+","Mass":"283.1648","Retention Time":"3.159","Score":"58.75","KEGG ID":"","MS1 Composite Spectrum":"(284.1721, 14335.15)(285.1655, 3315.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys +4.715","Annotations":"His Lys [ C12 H21 N5 O3, overall=80.54, db=80.54, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys +4.715","Ionization mode":"+","Mass":"283.1633","Retention Time":"4.715","Score":"80.54","KEGG ID":"","MS1 Composite Spectrum":"(284.1706, 16076.81)(285.175, 2397.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys Phe","Annotations":"His Lys Phe [ C21 H30 N6 O4, overall=73.85, db=73.85, METLIN ID=22220 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys Phe","Ionization mode":"-","Mass":"476.2385","Retention Time":"6.803","Score":"73.85","KEGG ID":"","MS1 Composite Spectrum":"(475.2313, 3483.49)(476.2358, 1104.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys Pro","Annotations":"His Lys Pro [ C17 H28 N6 O4, overall=14.71, db=14.71, METLIN ID=21369 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys Pro","Ionization mode":"+","Mass":"380.2211","Retention Time":"8.093","Score":"14.71","KEGG ID":"","MS1 Composite Spectrum":"(403.2109, 1778.52)(398.2541, 1528.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Met Gly","Annotations":"His Met Gly [ C13 H21 N5 O4 S, overall=37.52, db=37.52, METLIN ID=23340 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Met Gly","Ionization mode":"+","Mass":"343.1326","Retention Time":"1.642","Score":"37.52","KEGG ID":"","MS1 Composite Spectrum":"(344.1399, 5082.07)(345.1342, 3495.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N5 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Met Lys","Annotations":"His Met Lys [ C17 H30 N6 O4 S, overall=43.81, db=43.81, METLIN ID=23298 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Met Lys","Ionization mode":"+","Mass":"431.2349","Retention Time":"9.709","Score":"43.81","KEGG ID":"","MS1 Composite Spectrum":"(432.2422, 4977.46)(433.244, 1614.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 N6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Phe Gly","Annotations":"His Phe Gly [ C17 H21 N5 O4, overall=46.64, db=46.64, METLIN ID=20200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Phe Gly","Ionization mode":"+","Mass":"359.1614","Retention Time":"3.25","Score":"46.64","KEGG ID":"","MS1 Composite Spectrum":"(382.1531, 1995.03)(377.1926, 2075.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Phe Gly +4.303","Annotations":"His Phe Gly [ C17 H21 N5 O4, overall=62.52, db=62.52, METLIN ID=20200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Phe Gly +4.303","Ionization mode":"+","Mass":"376.1847","Retention Time":"4.303","Score":"62.52","KEGG ID":"","MS1 Composite Spectrum":"(377.192, 6089.71)(378.1964, 2064.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Pro +1.4","Annotations":"His Pro [ C11 H16 N4 O3, overall=47.27, db=47.27, METLIN ID=23935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro +1.4","Ionization mode":"+","Mass":"269.1456","Retention Time":"1.4","Score":"47.27","KEGG ID":"","MS1 Composite Spectrum":"(270.1529, 21136.25)(271.1567, 4387.57)(272.1597, 3560.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Thr +1.214","Annotations":"His Thr [ C10 H16 N4 O4, overall=42.78, db=42.78, METLIN ID=24036 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Thr +1.214","Ionization mode":"+","Mass":"256.1175","Retention Time":"1.214","Score":"42.78","KEGG ID":"","MS1 Composite Spectrum":"(279.1075, 2535.2)(274.1488, 2015.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His-Abu-OH","Annotations":"His-Abu-OH [ C16 H18 N4 O6, overall=47.56, db=47.56, METLIN ID=65286 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His-Abu-OH","Ionization mode":"+","Mass":"362.1227","Retention Time":"3.888","Score":"47.56","KEGG ID":"","MS1 Composite Spectrum":"(385.1119, 1966.7)(380.1566, 2028.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His-HoPhe-OH","Annotations":"His-HoPhe-OH [ C22 H22 N4 O6, overall=77.39, db=77.39, METLIN ID=65346 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His-HoPhe-OH","Ionization mode":"+","Mass":"455.1794","Retention Time":"3.414","Score":"77.39","KEGG ID":"","MS1 Composite Spectrum":"(456.1867, 8357.55)(457.1895, 2412.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His-Nap-OH","Annotations":"His-Nap-OH [ C25 H22 N4 O6, overall=70.22, db=70.22, METLIN ID=65326 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His-Nap-OH","Ionization mode":"-","Mass":"520.1613","Retention Time":"5.495","Score":"70.22","KEGG ID":"","MS1 Composite Spectrum":"(519.154, 2260.45)(520.1568, 747.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His-Nap-OH -9.704","Annotations":"His-Nap-OH [ C25 H22 N4 O6, overall=67.53, db=67.53, METLIN ID=65326 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His-Nap-OH -9.704","Ionization mode":"-","Mass":"520.1617","Retention Time":"9.704","Score":"67.53","KEGG ID":"","MS1 Composite Spectrum":"(519.1544, 3150.6)(520.1565, 1027.07)(521.1517, 620.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Histidylleucine","Annotations":"Histidylleucine [ C12 H20 N4 O3, overall=73.96, db=73.96, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ]","CAS Number":"7763-65-7","ChEBI ID":"","Compound Name":"Histidylleucine","Ionization mode":"+","Mass":"268.154","Retention Time":"1.932","Score":"73.96","KEGG ID":"C05010","MS1 Composite Spectrum":"(269.1613, 7089.83)(270.1638, 1604.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Histidylleucine +0.938","Annotations":"Histidylleucine [ C12 H20 N4 O3, overall=85.68, db=85.68, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ]","CAS Number":"7763-65-7","ChEBI ID":"","Compound Name":"Histidylleucine +0.938","Ionization mode":"+","Mass":"268.1539","Retention Time":"0.938","Score":"85.68","KEGG ID":"C05010","MS1 Composite Spectrum":"(269.1612, 13787.0)(270.1632, 1896.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Histidylleucine +3.716","Annotations":"Histidylleucine [ C12 H20 N4 O3, overall=68.16, db=68.16, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ]","CAS Number":"7763-65-7","ChEBI ID":"","Compound Name":"Histidylleucine +3.716","Ionization mode":"+","Mass":"268.1537","Retention Time":"3.716","Score":"68.16","KEGG ID":"C05010","MS1 Composite Spectrum":"(269.161, 13331.88)(270.1611, 2993.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Histidylleucine +3.871","Annotations":"Histidylleucine [ C12 H20 N4 O3, overall=81.69, db=81.69, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ]","CAS Number":"7763-65-7","ChEBI ID":"","Compound Name":"Histidylleucine +3.871","Ionization mode":"+","Mass":"268.1522","Retention Time":"3.871","Score":"81.69","KEGG ID":"C05010","MS1 Composite Spectrum":"(269.1596, 16180.52)(270.1624, 2338.16)(286.186, 15578.37)(287.1881, 2764.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Histrionicotoxin","Annotations":"Histrionicotoxin [ C19 H25 N O, overall=81.95, db=81.95, CAS ID=34272-51-0, KEGG ID=C13683, METLIN ID=69635 ]","CAS Number":"34272-51-0","ChEBI ID":"","Compound Name":"Histrionicotoxin","Ionization mode":"+","Mass":"305.1744","Retention Time":"4.941","Score":"81.95","KEGG ID":"C13683","MS1 Composite Spectrum":"(306.1817, 6301.17)(307.1856, 1347.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His-Trp-OH","Annotations":"His-Trp-OH [ C23 H21 N5 O6, overall=60.47, db=60.47, METLIN ID=65026 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His-Trp-OH","Ionization mode":"-","Mass":"463.1523","Retention Time":"3.03","Score":"60.47","KEGG ID":"","MS1 Composite Spectrum":"(462.145, 8339.7)(463.1481, 1725.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H21 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"HMMF -0.914","Annotations":"HMMF [ C3 H7 N O2, overall=47.32, db=47.32, CAS ID=20546-32-1, KEGG ID=C11488, METLIN ID=69064 ]","CAS Number":"20546-32-1","ChEBI ID":"","Compound Name":"HMMF -0.914","Ionization mode":"-","Mass":"89.0477","Retention Time":"0.914","Score":"47.32","KEGG ID":"C11488","MS1 Composite Spectrum":"(88.0406, 4558.42)(134.0444, 1264.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hodgkinsine","Annotations":"Hodgkinsine [ C33 H38 N6, overall=50.73, db=50.73, CAS ID=18210-71-4, KEGG ID=C09211, METLIN ID=67520 ]","CAS Number":"18210-71-4","ChEBI ID":"","Compound Name":"Hodgkinsine","Ionization mode":"+","Mass":"518.3181","Retention Time":"5.856","Score":"50.73","KEGG ID":"C09211","MS1 Composite Spectrum":"(519.3254, 25717.65)(520.3291, 4496.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homatropine +4.822","Annotations":"Homatropine [ C16 H21 N O3, overall=79.59, db=79.59, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ]","CAS Number":"87-00-3","ChEBI ID":"","Compound Name":"Homatropine +4.822","Ionization mode":"+","Mass":"275.1526","Retention Time":"4.822","Score":"79.59","KEGG ID":"C07814","MS1 Composite Spectrum":"(276.1599, 15607.31)(277.1626, 3591.57)(293.1862, 4475.23)(294.1803, 1288.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homoanserine +3.526","Annotations":"Homoanserine [ C11 H18 N4 O3, overall=77.60, db=77.60, CAS ID=20314-38-9, METLIN ID=58302, HMP ID=HMDB05767 ]","CAS Number":"20314-38-9","ChEBI ID":"","Compound Name":"Homoanserine +3.526","Ionization mode":"+","Mass":"276.1204","Retention Time":"3.526","Score":"77.6","KEGG ID":"","MS1 Composite Spectrum":"(277.1277, 15936.0)(278.1319, 2797.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O3","Frequency":"1","HMP ID":"HMDB05767","LMP ID":""},{"Metabolite":"Homocystine","Annotations":"Homocystine [ C8 H16 N2 O4 S2, overall=43.46, db=43.46, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ]","CAS Number":"462-10-2","ChEBI ID":"","Compound Name":"Homocystine","Ionization mode":"+","Mass":"285.0791","Retention Time":"3.669","Score":"43.46","KEGG ID":"C01817","MS1 Composite Spectrum":"(286.0864, 13157.24)(287.0909, 2208.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homocystine +3.882","Annotations":"Homocystine [ C8 H16 N2 O4 S2, overall=64.61, db=64.61, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ]","CAS Number":"462-10-2","ChEBI ID":"","Compound Name":"Homocystine +3.882","Ionization mode":"+","Mass":"285.0787","Retention Time":"3.882","Score":"64.61","KEGG ID":"C01817","MS1 Composite Spectrum":"(286.086, 26649.19)(287.0918, 3738.54)(288.0876, 1860.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homocystine +4.068","Annotations":"Homocystine [ C8 H16 N2 O4 S2, overall=69.18, db=69.18, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ]","CAS Number":"462-10-2","ChEBI ID":"","Compound Name":"Homocystine +4.068","Ionization mode":"+","Mass":"285.0791","Retention Time":"4.068","Score":"69.18","KEGG ID":"C01817","MS1 Composite Spectrum":"(286.0863, 732860.75)(287.0891, 109231.68)(288.0874, 39959.61)(289.0892, 5692.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homoisocitrate","Annotations":"Homoisocitrate [ C7 H10 O7, overall=81.03, db=81.03, CAS ID=3562-75-2, KEGG ID=C05662, METLIN ID=3341 ]","CAS Number":"3562-75-2","ChEBI ID":"","Compound Name":"Homoisocitrate","Ionization mode":"-","Mass":"206.0417","Retention Time":"1.067","Score":"81.03","KEGG ID":"C05662","MS1 Composite Spectrum":"(205.0344, 15252.22)(206.038, 1519.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homovanillyl alcohol","Annotations":"Homovanillyl alcohol [ C9 H12 O3, overall=79.12, db=79.12, CAS ID=2380-78-1, METLIN ID=3803 ]","CAS Number":"2380-78-1","ChEBI ID":"","Compound Name":"Homovanillyl alcohol","Ionization mode":"+","Mass":"168.0786","Retention Time":"4.093","Score":"79.12","KEGG ID":"","MS1 Composite Spectrum":"(169.0859, 8105.17)(170.0887, 1235.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homovanillyl alcohol +4.425","Annotations":"Homovanillyl alcohol [ C9 H12 O3, overall=69.59, db=69.59, CAS ID=2380-78-1, METLIN ID=3803 ]","CAS Number":"2380-78-1","ChEBI ID":"","Compound Name":"Homovanillyl alcohol +4.425","Ionization mode":"+","Mass":"168.0788","Retention Time":"4.425","Score":"69.59","KEGG ID":"","MS1 Composite Spectrum":"(169.0861, 8972.35)(170.0887, 1722.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"HQL-79","Annotations":"HQL-79 [ C22 H27 N5 O, overall=26.12, db=26.12, CAS ID=162641-16-9, METLIN ID=45384 ]","CAS Number":"162641-16-9","ChEBI ID":"","Compound Name":"HQL-79","Ionization mode":"+","Mass":"377.2169","Retention Time":"8.112","Score":"26.12","KEGG ID":"","MS1 Composite Spectrum":"(395.2522, 1597.06)(772.4646, 1457.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Huperzine B","Annotations":"Huperzine B [ C16 H20 N2 O, overall=51.00, db=51.00, CAS ID=103548-82-9, KEGG ID=C09866, METLIN ID=67975 ]","CAS Number":"103548-82-9","ChEBI ID":"","Compound Name":"Huperzine B","Ionization mode":"+","Mass":"278.1381","Retention Time":"4.441","Score":"51","KEGG ID":"C09866","MS1 Composite Spectrum":"(279.1454, 4306.01)(280.1559, 1585.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hycanthone","Annotations":"Hycanthone [ C20 H24 N2 O2 S, overall=24.32, db=24.32, CAS ID=3105-97-3, KEGG ID=D00541, METLIN ID=43996 ]","CAS Number":"3105-97-3","ChEBI ID":"","Compound Name":"Hycanthone","Ionization mode":"+","Mass":"356.1577","Retention Time":"0.944","Score":"24.32","KEGG ID":"D00541","MS1 Composite Spectrum":"(357.1664, 3258.34)(374.1892, 2132.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydralazine","Annotations":"Hydralazine [ C8 H8 N4, overall=47.05, db=47.05, CAS ID=86-54-4, KEGG ID=C07040, METLIN ID=3163 ]","CAS Number":"86-54-4","ChEBI ID":"","Compound Name":"Hydralazine","Ionization mode":"+","Mass":"160.0744","Retention Time":"1.781","Score":"47.05","KEGG ID":"C07040","MS1 Composite Spectrum":"(183.0638, 4448.24)(161.0814, 3224.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydralazine +3.164","Annotations":"Hydralazine [ C8 H8 N4, overall=47.62, db=47.62, CAS ID=86-54-4, KEGG ID=C07040, METLIN ID=3163 ]","CAS Number":"86-54-4","ChEBI ID":"","Compound Name":"Hydralazine +3.164","Ionization mode":"+","Mass":"160.0748","Retention Time":"3.164","Score":"47.62","KEGG ID":"C07040","MS1 Composite Spectrum":"(183.0641, 8326.85)(161.0818, 6623.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydrocortisone butyrate propionate","Annotations":"Hydrocortisone butyrate propionate [ C28 H40 O7, overall=68.69, db=68.69, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydrocortisone butyrate propionate","Ionization mode":"-","Mass":"488.2782","Retention Time":"8.995","Score":"68.69","KEGG ID":"C13358","MS1 Composite Spectrum":"(487.271, 2661.99)(488.2757, 991.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O7","Frequency":"1","HMP ID":"","LMP ID":"LMST02030128"},{"Metabolite":"Hydrocortisone butyrate propionate -9.232","Annotations":"Hydrocortisone butyrate propionate [ C28 H40 O7, overall=68.96, db=68.96, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydrocortisone butyrate propionate -9.232","Ionization mode":"-","Mass":"488.2794","Retention Time":"9.232","Score":"68.96","KEGG ID":"C13358","MS1 Composite Spectrum":"(487.2721, 3530.28)(488.2734, 1216.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O7","Frequency":"1","HMP ID":"","LMP ID":"LMST02030128"},{"Metabolite":"Hydrocortisone cypionate","Annotations":"Hydrocortisone cypionate [ C29 H42 O6, overall=78.40, db=78.40, Lipid ID=LMST02030121, KEGG ID=C08176, METLIN ID=41876 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydrocortisone cypionate","Ionization mode":"+","Mass":"503.3245","Retention Time":"8.254","Score":"78.4","KEGG ID":"C08176","MS1 Composite Spectrum":"(504.3318, 3234.14)(505.3357, 1047.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H42 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST02030121"},{"Metabolite":"Hydromorphone-3-glucuronide","Annotations":"Hydromorphone-3-glucuronide [ C23 H27 N O9, overall=62.92, db=62.92, CAS ID=, METLIN ID=3183 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydromorphone-3-glucuronide","Ionization mode":"+","Mass":"461.1678","Retention Time":"4.527","Score":"62.92","KEGG ID":"","MS1 Composite Spectrum":"(462.1751, 3618.17)(463.1779, 1441.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyanastrozole","Annotations":"Hydroxyanastrozole [ C17 H19 N5 O, overall=72.60, db=72.60, CAS ID=, METLIN ID=679 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxyanastrozole","Ionization mode":"+","Mass":"309.1582","Retention Time":"5.745","Score":"72.6","KEGG ID":"","MS1 Composite Spectrum":"(332.1475, 4855.52)(333.149, 1729.26)(310.1655, 15945.44)(311.1662, 3992.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxybupropion","Annotations":"Hydroxybupropion [ C13 H20 Cl N O2, overall=86.93, db=86.93, CAS ID=, METLIN ID=1445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxybupropion","Ionization mode":"+","Mass":"257.1193","Retention Time":"5.289","Score":"86.93","KEGG ID":"","MS1 Composite Spectrum":"(258.1266, 13154.69)(259.1302, 2120.05)(260.1251, 4377.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 Cl N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxybupropion +5.76","Annotations":"Hydroxybupropion [ C13 H20 Cl N O2, overall=65.21, db=65.21, CAS ID=, METLIN ID=1445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxybupropion +5.76","Ionization mode":"+","Mass":"257.1191","Retention Time":"5.76","Score":"65.21","KEGG ID":"","MS1 Composite Spectrum":"(258.1264, 8282.9)(259.1308, 1960.29)(260.1264, 3832.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 Cl N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxychloroquine","Annotations":"Hydroxychloroquine [ C18 H26 Cl N3 O, overall=46.72, db=46.72, CAS ID=118-42-3, KEGG ID=C07043, METLIN ID=3185 ]","CAS Number":"118-42-3","ChEBI ID":"","Compound Name":"Hydroxychloroquine","Ionization mode":"+","Mass":"352.2046","Retention Time":"10.476","Score":"46.72","KEGG ID":"C07043","MS1 Composite Spectrum":"(353.2118, 6862.63)(354.2162, 2762.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"hydroxydoxepin M4","Annotations":"hydroxydoxepin M4 [ C19 H21 N O2, overall=67.95, db=67.95, CAS ID=, METLIN ID=2468 ]","CAS Number":"","ChEBI ID":"","Compound Name":"hydroxydoxepin M4","Ionization mode":"+","Mass":"317.1415","Retention Time":"3.882","Score":"67.95","KEGG ID":"","MS1 Composite Spectrum":"(318.1488, 10335.24)(319.1456, 2673.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxy-gamma-sanshool","Annotations":"Hydroxy-gamma-sanshool [ C18 H27 N O2, overall=37.75, db=37.75, KEGG ID=C17827, METLIN ID=71921 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxy-gamma-sanshool","Ionization mode":"+","Mass":"267.2223","Retention Time":"10.03","Score":"37.75","KEGG ID":"C17827","MS1 Composite Spectrum":"(290.2132, 1801.67)(268.2272, 1432.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyibuprofen","Annotations":"Hydroxyibuprofen [ C13 H18 O3, overall=63.57, db=63.57, CAS ID=51146-55-5, METLIN ID=691 ]","CAS Number":"51146-55-5","ChEBI ID":"","Compound Name":"Hydroxyibuprofen","Ionization mode":"+","Mass":"244.1073","Retention Time":"1.401","Score":"63.57","KEGG ID":"","MS1 Composite Spectrum":"(227.1063, 4312.98)(245.1144, 51869.41)(246.1247, 11224.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyibuprofen -9.537","Annotations":"Hydroxyibuprofen [ C13 H18 O3, overall=84.95, db=84.95, CAS ID=51146-55-5, METLIN ID=691 ]","CAS Number":"51146-55-5","ChEBI ID":"","Compound Name":"Hydroxyibuprofen -9.537","Ionization mode":"-","Mass":"268.1307","Retention Time":"9.537","Score":"84.95","KEGG ID":"","MS1 Composite Spectrum":"(267.1234, 4094.02)(268.1274, 678.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"hydroxy-isocaproic acid -5.235","Annotations":"hydroxy-isocaproic acid [ C6 H12 O3, overall=85.87, db=85.87, Lipid ID=LMFA01050408, METLIN ID=74702, HMP ID=HMDB00746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"hydroxy-isocaproic acid -5.235","Ionization mode":"-","Mass":"132.0786","Retention Time":"5.235","Score":"85.87","KEGG ID":"","MS1 Composite Spectrum":"(131.0713, 10920.26)(132.0749, 976.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O3","Frequency":"1","HMP ID":"HMDB00746","LMP ID":"LMFA01050408"},{"Metabolite":"Hydroxymelphalan","Annotations":"Hydroxymelphalan [ C13 H19 Cl N2 O3, overall=71.38, db=71.38, CAS ID=61733-01-5, METLIN ID=1125 ]","CAS Number":"61733-01-5","ChEBI ID":"","Compound Name":"Hydroxymelphalan","Ionization mode":"+","Mass":"303.1328","Retention Time":"1.331","Score":"71.38","KEGG ID":"","MS1 Composite Spectrum":"(304.14, 3371.28)(305.1372, 697.1)(306.1495, 1197.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxymethylphosphonate","Annotations":"Hydroxymethylphosphonate [ C H5 O4 P, overall=47.58, db=47.58, CAS ID=, KEGG ID=C06455, METLIN ID=63590 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxymethylphosphonate","Ionization mode":"+","Mass":"111.9926","Retention Time":"0.914","Score":"47.58","KEGG ID":"C06455","MS1 Composite Spectrum":"(134.9815, 1768.78)(112.9999, 11942.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H5 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +3.625","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=55.77, db=55.77, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +3.625","Ionization mode":"+","Mass":"227.1175","Retention Time":"3.625","Score":"55.77","KEGG ID":"","MS1 Composite Spectrum":"(210.1136, 2696.88)(228.125, 5874.18)(229.1179, 1504.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxytolbutamide","Annotations":"Hydroxytolbutamide [ C12 H18 N2 O4 S, overall=51.46, db=51.46, CAS ID=5719-85-7, METLIN ID=2869 ]","CAS Number":"5719-85-7","ChEBI ID":"","Compound Name":"Hydroxytolbutamide","Ionization mode":"-","Mass":"332.1025","Retention Time":"3.671","Score":"51.46","KEGG ID":"","MS1 Composite Spectrum":"(331.0952, 2301.82)(332.1006, 1246.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyvernolide","Annotations":"Hydroxyvernolide [ C19 H22 O8, overall=77.05, db=77.05, CAS ID=27470-84-4, KEGG ID=C09477, METLIN ID=67733 ]","CAS Number":"27470-84-4","ChEBI ID":"","Compound Name":"Hydroxyvernolide","Ionization mode":"+","Mass":"378.1316","Retention Time":"5.239","Score":"77.05","KEGG ID":"C09477","MS1 Composite Spectrum":"(401.1205, 9210.7)(402.1243, 2454.1)(396.1689, 1188.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyvernolide -5.224","Annotations":"Hydroxyvernolide [ C19 H22 O8, overall=77.23, db=77.23, CAS ID=27470-84-4, KEGG ID=C09477, METLIN ID=67733 ]","CAS Number":"27470-84-4","ChEBI ID":"","Compound Name":"Hydroxyvernolide -5.224","Ionization mode":"-","Mass":"378.1301","Retention Time":"5.224","Score":"77.23","KEGG ID":"C09477","MS1 Composite Spectrum":"(377.1228, 5318.62)(378.1274, 1218.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hymenoxon +1.07","Annotations":"Hymenoxon [ C15 H22 O5, overall=81.08, db=81.08, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ]","CAS Number":"57377-32-9","ChEBI ID":"","Compound Name":"Hymenoxon +1.07","Ionization mode":"+","Mass":"152.0638","Retention Time":"1.07","Score":"81.08","KEGG ID":"C09482","MS1 Composite Spectrum":"(153.0706, 4321.63)(305.135, 23904.48)(306.1398, 4312.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hymenoxon +1.231","Annotations":"Hymenoxon [ C15 H22 O5, overall=64.44, db=64.44, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ]","CAS Number":"57377-32-9","ChEBI ID":"","Compound Name":"Hymenoxon +1.231","Ionization mode":"+","Mass":"304.1273","Retention Time":"1.231","Score":"64.44","KEGG ID":"C09482","MS1 Composite Spectrum":"(305.1346, 12032.73)(306.1422, 2963.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hymexazol","Annotations":"Hymexazol [ C4 H5 N O2, overall=47.62, db=47.62, CAS ID=10004-44-1, KEGG ID=C11103, METLIN ID=68844 ]","CAS Number":"10004-44-1","ChEBI ID":"","Compound Name":"Hymexazol","Ionization mode":"-","Mass":"99.032","Retention Time":"1.383","Score":"47.62","KEGG ID":"C11103","MS1 Composite Spectrum":"(98.0248, 637.93)(158.0459, 4339.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hypoxanthine","Annotations":"Hypoxanthine [ C5 H4 N4 O, overall=70.72, db=70.72, CAS ID=68-94-0, KEGG ID=C00262, METLIN ID=83, HMP ID=HMDB00157 ]","CAS Number":"68-94-0","ChEBI ID":"","Compound Name":"Hypoxanthine","Ionization mode":"-","Mass":"136.0384","Retention Time":"1.387","Score":"70.72","KEGG ID":"C00262","MS1 Composite Spectrum":"(135.0311, 11559.4)(136.0337, 910.02)(137.0356, 3518.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"1","HMP ID":"HMDB00157","LMP ID":""},{"Metabolite":"IACI","Annotations":"IACI [ C26 H27 I N6 O3, overall=50.38, db=50.38, KEGG ID=C11600, METLIN ID=69121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"IACI","Ionization mode":"-","Mass":"598.1186","Retention Time":"7.458","Score":"50.38","KEGG ID":"C11600","MS1 Composite Spectrum":"(597.1113, 2782.45)(598.1166, 713.31)(599.1094, 1321.16)(600.1135, 636.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H27 I N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Icaritin 3-rhamnoside","Annotations":"Icaritin 3-rhamnoside [ C27 H32 O11, overall=65.14, db=65.14, Lipid ID=LMPK12112018, METLIN ID=50434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Icaritin 3-rhamnoside","Ionization mode":"-","Mass":"592.2174","Retention Time":"7.796","Score":"65.14","KEGG ID":"","MS1 Composite Spectrum":"(591.2101, 2891.54)(592.214, 951.06)(593.2096, 809.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O11","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112018"},{"Metabolite":"Idanpramine +5.93","Annotations":"Idanpramine [ C24 H29 N3 O4, overall=62.03, db=62.03, CAS ID=25466-44-8, KEGG ID=C17728, METLIN ID=71884 ]","CAS Number":"25466-44-8","ChEBI ID":"","Compound Name":"Idanpramine +5.93","Ionization mode":"+","Mass":"423.2174","Retention Time":"5.93","Score":"62.03","KEGG ID":"C17728","MS1 Composite Spectrum":"(424.2246, 4763.81)(425.2234, 1784.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H29 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy-","Annotations":"Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- [ C25 H40 O11, overall=28.08, db=28.08, CAS ID=756791-18-1, METLIN ID=770 ]","CAS Number":"756791-18-1","ChEBI ID":"","Compound Name":"Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy-","Ionization mode":"+","Mass":"516.2535","Retention Time":"3.432","Score":"28.08","KEGG ID":"","MS1 Composite Spectrum":"(517.2608, 2940.08)(518.2613, 1509.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +5.104","Annotations":"Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) [ C13 H18 O6, overall=44.32, db=44.32, CAS ID=95233-52-6, METLIN ID=773 ]","CAS Number":"95233-52-6","ChEBI ID":"","Compound Name":"Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +5.104","Ionization mode":"+","Mass":"270.1111","Retention Time":"5.104","Score":"44.32","KEGG ID":"","MS1 Composite Spectrum":"(293.1005, 7832.08)(271.1167, 2823.0)(288.1457, 3070.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-)","Annotations":"Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) [ C15 H22 O6, overall=83.11, db=83.11, CAS ID=58185-92-5, METLIN ID=772 ]","CAS Number":"58185-92-5","ChEBI ID":"","Compound Name":"Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-)","Ionization mode":"+","Mass":"320.1241","Retention Time":"6.796","Score":"83.11","KEGG ID":"","MS1 Composite Spectrum":"(321.1313, 18552.95)(322.1349, 3544.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +6.1","Annotations":"Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) [ C15 H22 O6, overall=78.30, db=78.30, CAS ID=58185-92-5, METLIN ID=772 ]","CAS Number":"58185-92-5","ChEBI ID":"","Compound Name":"Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +6.1","Ionization mode":"+","Mass":"320.1245","Retention Time":"6.1","Score":"78.3","KEGG ID":"","MS1 Composite Spectrum":"(321.1317, 11025.85)(322.1351, 2334.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Arg Pro","Annotations":"Ile Arg Pro [ C17 H32 N6 O4, overall=68.83, db=68.83, METLIN ID=23170 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Arg Pro","Ionization mode":"+","Mass":"406.2318","Retention Time":"4.675","Score":"68.83","KEGG ID":"","MS1 Composite Spectrum":"(407.2391, 5732.34)(408.2385, 1591.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Glu Arg","Annotations":"Ile Glu Arg [ C17 H32 N6 O6, overall=62.41, db=62.41, METLIN ID=18755 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Glu Arg","Ionization mode":"+","Mass":"416.238","Retention Time":"3.167","Score":"62.41","KEGG ID":"","MS1 Composite Spectrum":"(417.2453, 10066.06)(418.2512, 3226.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Gly Gly","Annotations":"Ile Gly Gly [ C10 H19 N3 O4, overall=85.85, db=85.85, METLIN ID=21047 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Gly Gly","Ionization mode":"-","Mass":"245.1369","Retention Time":"3.553","Score":"85.85","KEGG ID":"","MS1 Composite Spectrum":"(244.1297, 7373.69)(245.1327, 884.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Ile His","Annotations":"Ile Ile His [ C18 H31 N5 O4, overall=76.49, db=76.49, METLIN ID=22174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Ile His","Ionization mode":"+","Mass":"381.2379","Retention Time":"4.616","Score":"76.49","KEGG ID":"","MS1 Composite Spectrum":"(382.2452, 8131.63)(383.2453, 2025.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Ile His +4.758","Annotations":"Ile Ile His [ C18 H31 N5 O4, overall=71.11, db=71.11, METLIN ID=22174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Ile His +4.758","Ionization mode":"+","Mass":"381.2371","Retention Time":"4.758","Score":"71.11","KEGG ID":"","MS1 Composite Spectrum":"(382.2444, 7097.05)(383.2449, 1947.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Leu Glu","Annotations":"Ile Leu Glu [ C17 H31 N3 O6, overall=76.42, db=76.42, METLIN ID=21571 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Leu Glu","Ionization mode":"-","Mass":"373.2195","Retention Time":"5.388","Score":"76.42","KEGG ID":"","MS1 Composite Spectrum":"(372.2123, 3957.87)(373.2153, 843.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Met","Annotations":"Ile Met [ C11 H22 N2 O3 S, overall=47.74, db=47.74, METLIN ID=24031 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Met","Ionization mode":"+","Mass":"262.1364","Retention Time":"4.168","Score":"47.74","KEGG ID":"","MS1 Composite Spectrum":"(263.1437, 5315.92)(264.1481, 1647.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe +3.975","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=75.37, db=75.37, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe +3.975","Ionization mode":"+","Mass":"278.1632","Retention Time":"3.975","Score":"75.37","KEGG ID":"","MS1 Composite Spectrum":"(279.1705, 13345.51)(280.1724, 3196.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe +4.059","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=80.57, db=80.57, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe +4.059","Ionization mode":"+","Mass":"278.1636","Retention Time":"4.059","Score":"80.57","KEGG ID":"","MS1 Composite Spectrum":"(279.1709, 21714.6)(280.1739, 4717.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe +4.259","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=64.69, db=64.69, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe +4.259","Ionization mode":"+","Mass":"278.1629","Retention Time":"4.259","Score":"64.69","KEGG ID":"","MS1 Composite Spectrum":"(279.1696, 1945.65)(296.1968, 7354.14)(297.1978, 2079.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe +4.499","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=37.60, db=37.60, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe +4.499","Ionization mode":"+","Mass":"278.1632","Retention Time":"4.499","Score":"37.6","KEGG ID":"","MS1 Composite Spectrum":"(279.1705, 7377.16)(280.1653, 2762.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe +4.53","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=59.50, db=59.50, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe +4.53","Ionization mode":"+","Mass":"295.1892","Retention Time":"4.53","Score":"59.5","KEGG ID":"","MS1 Composite Spectrum":"(296.1965, 6803.83)(297.1958, 1825.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Pro Ala","Annotations":"Ile Pro Ala [ C14 H25 N3 O4, overall=45.24, db=45.24, METLIN ID=17776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Pro Ala","Ionization mode":"+","Mass":"299.1839","Retention Time":"1.624","Score":"45.24","KEGG ID":"","MS1 Composite Spectrum":"(322.1747, 2216.75)(300.1906, 2540.51)(317.2175, 5683.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Pro Ala +3.967","Annotations":"Ile Pro Ala [ C14 H25 N3 O4, overall=45.84, db=45.84, METLIN ID=17776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Pro Ala +3.967","Ionization mode":"+","Mass":"299.1851","Retention Time":"3.967","Score":"45.84","KEGG ID":"","MS1 Composite Spectrum":"(322.1734, 1386.01)(300.1925, 4593.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Pro Ile","Annotations":"Ile Pro Ile [ C17 H31 N3 O4, overall=49.78, db=49.78, METLIN ID=17467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Pro Ile","Ionization mode":"+","Mass":"341.2308","Retention Time":"5.03","Score":"49.78","KEGG ID":"","MS1 Composite Spectrum":"(342.2381, 7213.79)(343.2397, 1670.64)(344.2294, 1146.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Ser Glu","Annotations":"Ile Ser Glu [ C14 H25 N3 O7, overall=54.10, db=54.10, METLIN ID=19501 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Ser Glu","Ionization mode":"+","Mass":"347.1688","Retention Time":"1.275","Score":"54.1","KEGG ID":"","MS1 Composite Spectrum":"(348.176, 7983.62)(349.1768, 2722.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Ser His","Annotations":"Ile Ser His [ C15 H25 N5 O5, overall=50.26, db=50.26, METLIN ID=19232 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Ser His","Ionization mode":"+","Mass":"355.1874","Retention Time":"1.63","Score":"50.26","KEGG ID":"","MS1 Composite Spectrum":"(356.1947, 4292.14)(357.1904, 1859.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Tyr","Annotations":"Ile Tyr [ C15 H22 N2 O4, overall=75.58, db=75.58, METLIN ID=23691 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Tyr","Ionization mode":"-","Mass":"294.1573","Retention Time":"4.424","Score":"75.58","KEGG ID":"","MS1 Composite Spectrum":"(293.15, 3075.49)(294.1537, 736.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Val Gln","Annotations":"Ile Val Gln [ C16 H30 N4 O5, overall=47.62, db=47.62, METLIN ID=18942 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Val Gln","Ionization mode":"+","Mass":"358.2208","Retention Time":"3.691","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(381.2071, 2082.14)(359.2289, 6293.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Val Met","Annotations":"Ile Val Met [ C16 H31 N3 O4 S, overall=47.59, db=47.59, METLIN ID=21872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Val Met","Ionization mode":"+","Mass":"344.1767","Retention Time":"5.601","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(362.2109, 5529.86)(706.385, 1616.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile-Abu-OH","Annotations":"Ile-Abu-OH [ C15 H20 N2 O6, overall=49.60, db=49.60, METLIN ID=65299 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile-Abu-OH","Ionization mode":"+","Mass":"346.1164","Retention Time":"4.66","Score":"49.6","KEGG ID":"","MS1 Composite Spectrum":"(347.1237, 3234.25)(348.1211, 1628.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ile-lle-OH","Annotations":"Ile-lle-OH [ C17 H24 N2 O6, overall=29.33, db=29.33, METLIN ID=65259 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile-lle-OH","Ionization mode":"+","Mass":"387.1983","Retention Time":"1.394","Score":"29.33","KEGG ID":"","MS1 Composite Spectrum":"(370.1945, 2411.2)(388.2066, 1782.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Imazethapyr","Annotations":"Imazethapyr [ C15 H19 N3 O3, overall=46.48, db=46.48, CAS ID=81335-77-5, KEGG ID=C18865, METLIN ID=72627 ]","CAS Number":"81335-77-5","ChEBI ID":"","Compound Name":"Imazethapyr","Ionization mode":"+","Mass":"289.1419","Retention Time":"1.399","Score":"46.48","KEGG ID":"C18865","MS1 Composite Spectrum":"(312.1313, 2951.83)(307.1754, 2742.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"I-Methyl-4-nitro-5-thio-imidazole","Annotations":"I-Methyl-4-nitro-5-thio-imidazole [ C4 H5 N3 O2 S, overall=27.38, db=27.38, CAS ID=6339-54-4, METLIN ID=1191 ]","CAS Number":"6339-54-4","ChEBI ID":"","Compound Name":"I-Methyl-4-nitro-5-thio-imidazole","Ionization mode":"-","Mass":"159.0124","Retention Time":"0.961","Score":"27.38","KEGG ID":"","MS1 Composite Spectrum":"(317.0228, 2801.09)(158.005, 43952.13)(204.0106, 89019.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Imetit","Annotations":"Imetit [ C6 H10 N4 S, overall=47.48, db=47.48, CAS ID=102203-18-9, KEGG ID=C17931, METLIN ID=71953 ]","CAS Number":"102203-18-9","ChEBI ID":"","Compound Name":"Imetit","Ionization mode":"+","Mass":"170.063","Retention Time":"1.099","Score":"47.48","KEGG ID":"C17931","MS1 Composite Spectrum":"(188.0966, 4457.37)(358.1607, 3122.85)(359.1722, 1430.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Imetit +1.62","Annotations":"Imetit [ C6 H10 N4 S, overall=29.51, db=29.51, CAS ID=102203-18-9, KEGG ID=C17931, METLIN ID=71953 ]","CAS Number":"102203-18-9","ChEBI ID":"","Compound Name":"Imetit +1.62","Ionization mode":"+","Mass":"187.0867","Retention Time":"1.62","Score":"29.51","KEGG ID":"C17931","MS1 Composite Spectrum":"(188.0944, 2752.41)(375.1776, 1418.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Imicyafos","Annotations":"Imicyafos [ C11 H21 N4 O2 P S, overall=53.05, db=53.05, CAS ID=140163-89-9, KEGG ID=C18469, METLIN ID=72275 ]","CAS Number":"140163-89-9","ChEBI ID":"","Compound Name":"Imicyafos","Ionization mode":"-","Mass":"304.1128","Retention Time":"1.387","Score":"53.05","KEGG ID":"C18469","MS1 Composite Spectrum":"(303.1049, 995.0)(363.1268, 2552.22)(364.1257, 843.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N4 O2 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Imicyafos -3.93","Annotations":"Imicyafos [ C11 H21 N4 O2 P S, overall=63.78, db=63.78, CAS ID=140163-89-9, KEGG ID=C18469, METLIN ID=72275 ]","CAS Number":"140163-89-9","ChEBI ID":"","Compound Name":"Imicyafos -3.93","Ionization mode":"-","Mass":"350.1171","Retention Time":"3.93","Score":"63.78","KEGG ID":"C18469","MS1 Composite Spectrum":"(349.1098, 3287.07)(350.1109, 691.76)(351.1073, 1648.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N4 O2 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Imidazoleacetic acid +3.411","Annotations":"Imidazoleacetic acid [ C5 H6 N2 O2, overall=47.35, db=47.35, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ]","CAS Number":"645-65-8","ChEBI ID":"","Compound Name":"Imidazoleacetic acid +3.411","Ionization mode":"+","Mass":"109.0164","Retention Time":"3.411","Score":"47.35","KEGG ID":"C02835","MS1 Composite Spectrum":"(127.05, 13826.49)(236.0697, 2376.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"1","HMP ID":"HMDB02024","LMP ID":""},{"Metabolite":"Imidazoleacetic acid -3.403","Annotations":"Imidazoleacetic acid [ C5 H6 N2 O2, overall=47.22, db=47.22, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ]","CAS Number":"645-65-8","ChEBI ID":"","Compound Name":"Imidazoleacetic acid -3.403","Ionization mode":"-","Mass":"126.0427","Retention Time":"3.403","Score":"47.22","KEGG ID":"C02835","MS1 Composite Spectrum":"(125.0359, 2114.58)(185.0541, 656.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"1","HMP ID":"HMDB02024","LMP ID":""},{"Metabolite":"Immepip","Annotations":"Immepip [ C9 H15 N3, overall=45.78, db=45.78, CAS ID=151070-83-6, KEGG ID=C17932, METLIN ID=71954 ]","CAS Number":"151070-83-6","ChEBI ID":"","Compound Name":"Immepip","Ionization mode":"+","Mass":"187.1087","Retention Time":"1.051","Score":"45.78","KEGG ID":"C17932","MS1 Composite Spectrum":"(188.1164, 50392.2)(375.2237, 49562.17)(376.2269, 9324.55)(377.2288, 1505.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indicaxanthin","Annotations":"Indicaxanthin [ C14 H17 N2 O6, overall=46.73, db=46.73, CAS ID=2181-75-1, KEGG ID=C08549, METLIN ID=67057 ]","CAS Number":"2181-75-1","ChEBI ID":"","Compound Name":"Indicaxanthin","Ionization mode":"+","Mass":"308.1004","Retention Time":"3.064","Score":"46.73","KEGG ID":"C08549","MS1 Composite Spectrum":"(309.1076, 4682.81)(326.135, 1216.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indicumenone +5.181","Annotations":"Indicumenone [ C15 H24 O3, overall=97.10, db=97.10, KEGG ID=C17612, METLIN ID=71816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indicumenone +5.181","Ionization mode":"+","Mass":"270.1835","Retention Time":"5.181","Score":"97.1","KEGG ID":"C17612","MS1 Composite Spectrum":"(253.1803, 61014.19)(254.1829, 9030.47)(255.1843, 1629.72)(271.1902, 5618.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-acetaldoxime N-oxide +1.398","Annotations":"Indole-3-acetaldoxime N-oxide [ C10 H10 N2 O2, overall=46.72, db=46.72, KEGG ID=C17204, METLIN ID=71605 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indole-3-acetaldoxime N-oxide +1.398","Ionization mode":"+","Mass":"201.0665","Retention Time":"1.398","Score":"46.72","KEGG ID":"C17204","MS1 Composite Spectrum":"(224.0579, 1374.97)(202.0752, 1301.93)(403.1381, 3485.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-acetyl-myo-inositol","Annotations":"Indole-3-acetyl-myo-inositol [ C16 H19 N O7, overall=44.10, db=44.10, KEGG ID=C03868, METLIN ID=66071 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indole-3-acetyl-myo-inositol","Ionization mode":"+","Mass":"337.1147","Retention Time":"0.963","Score":"44.1","KEGG ID":"C03868","MS1 Composite Spectrum":"(338.1206, 1267.08)(355.1489, 3460.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=58.56, db=58.56, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ]","CAS Number":"487-89-8","ChEBI ID":"","Compound Name":"Indole-3-carboxaldehyde","Ionization mode":"-","Mass":"145.0525","Retention Time":"3.895","Score":"58.56","KEGG ID":"C08493","MS1 Composite Spectrum":"(144.0452, 3834.16)(145.0491, 1259.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ingenol 3,20-dibenzoate","Annotations":"Ingenol 3,20-dibenzoate [ C34 H36 O7, overall=67.83, db=67.83, CAS ID=59086-90-7, KEGG ID=C09113, METLIN ID=67437 ]","CAS Number":"59086-90-7","ChEBI ID":"","Compound Name":"Ingenol 3,20-dibenzoate","Ionization mode":"-","Mass":"602.2554","Retention Time":"6.902","Score":"67.83","KEGG ID":"C09113","MS1 Composite Spectrum":"(601.2482, 3848.56)(602.2509, 1753.6)(603.2495, 692.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inosine","Annotations":"Inosine [ C10 H12 N4 O5, overall=86.69, db=86.69, CAS ID=58-63-9, KEGG ID=C00294, METLIN ID=84, HMP ID=HMDB00195 ]","CAS Number":"58-63-9","ChEBI ID":"","Compound Name":"Inosine","Ionization mode":"-","Mass":"268.0805","Retention Time":"2.842","Score":"86.69","KEGG ID":"C00294","MS1 Composite Spectrum":"(267.0733, 4607.91)(268.076, 592.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"1","HMP ID":"HMDB00195","LMP ID":""},{"Metabolite":"Integerrine","Annotations":"Integerrine [ C35 H39 N5 O4, overall=59.47, db=59.47, CAS ID=18397-13-2, KEGG ID=C10007, METLIN ID=68086 ]","CAS Number":"18397-13-2","ChEBI ID":"","Compound Name":"Integerrine","Ionization mode":"+","Mass":"615.2792","Retention Time":"6.644","Score":"59.47","KEGG ID":"C10007","MS1 Composite Spectrum":"(616.2865, 3313.38)(617.2895, 1431.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H39 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inuline","Annotations":"Inuline [ C32 H46 N2 O8, overall=61.12, db=61.12, CAS ID=22413-78-1, KEGG ID=C08659, METLIN ID=67094 ]","CAS Number":"22413-78-1","ChEBI ID":"","Compound Name":"Inuline","Ionization mode":"-","Mass":"632.3321","Retention Time":"8.042","Score":"61.12","KEGG ID":"C08659","MS1 Composite Spectrum":"(631.3248, 1894.2)(632.328, 695.84)(633.3213, 749.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H46 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside +7.882","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=46.63, db=46.63, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside +7.882","Ionization mode":"+","Mass":"526.1685","Retention Time":"7.882","Score":"46.63","KEGG ID":"C09114","MS1 Composite Spectrum":"(549.1598, 1427.28)(527.1752, 3373.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside +8.35","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=46.88, db=46.88, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside +8.35","Ionization mode":"+","Mass":"526.168","Retention Time":"8.35","Score":"46.88","KEGG ID":"C09114","MS1 Composite Spectrum":"(549.1573, 1294.86)(527.1753, 2420.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside -8.255","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=68.74, db=68.74, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside -8.255","Ionization mode":"-","Mass":"526.1666","Retention Time":"8.255","Score":"68.74","KEGG ID":"C09114","MS1 Composite Spectrum":"(525.1587, 1378.3)(571.1651, 3217.64)(572.1682, 991.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Iopodic acid -0.873","Annotations":"Iopodic acid [ C12 H13 I3 N2 O2, overall=55.14, db=55.14, CAS ID=5587-89-3, KEGG ID=C18093, METLIN ID=72022 ]","CAS Number":"5587-89-3","ChEBI ID":"","Compound Name":"Iopodic acid -0.873","Ionization mode":"-","Mass":"643.8145","Retention Time":"0.873","Score":"55.14","KEGG ID":"C18093","MS1 Composite Spectrum":"(642.8072, 4700.21)(643.8268, 1258.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 I3 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ipconazole","Annotations":"Ipconazole [ C18 H24 Cl N3 O, overall=47.27, db=47.27, CAS ID=125225-28-7, KEGG ID=C18471, METLIN ID=72277 ]","CAS Number":"125225-28-7","ChEBI ID":"","Compound Name":"Ipconazole","Ionization mode":"+","Mass":"333.164","Retention Time":"4.093","Score":"47.27","KEGG ID":"C18471","MS1 Composite Spectrum":"(356.1512, 1418.64)(334.1718, 3835.59)(335.1666, 1959.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ipecac (Psychotrine)","Annotations":"Ipecac (Psychotrine) [ C28 H36 N2 O4, overall=37.89, db=37.89, CAS ID=7633-29-6, KEGG ID=C09612, METLIN ID=836 ]","CAS Number":"7633-29-6","ChEBI ID":"","Compound Name":"Ipecac (Psychotrine)","Ionization mode":"+","Mass":"481.29","Retention Time":"5.923","Score":"37.89","KEGG ID":"C09612","MS1 Composite Spectrum":"(482.2973, 12527.01)(483.3005, 1931.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ipecoside","Annotations":"Ipecoside [ C27 H35 N O12, overall=53.79, db=53.79, CAS ID=15401-60-2, KEGG ID=C09464, METLIN ID=67721 ]","CAS Number":"15401-60-2","ChEBI ID":"","Compound Name":"Ipecoside","Ionization mode":"-","Mass":"611.2226","Retention Time":"1.396","Score":"53.79","KEGG ID":"C09464","MS1 Composite Spectrum":"(610.2153, 2636.24)(611.22, 955.21)(612.2269, 902.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H35 N O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ipratropium","Annotations":"Ipratropium [ C20 H30 N O3, overall=44.99, db=44.99, CAS ID=60205-81-4, KEGG ID=C07052, METLIN ID=841 ]","CAS Number":"60205-81-4","ChEBI ID":"","Compound Name":"Ipratropium","Ionization mode":"+","Mass":"331.2134","Retention Time":"4.682","Score":"44.99","KEGG ID":"C07052","MS1 Composite Spectrum":"(354.2001, 1159.21)(332.2211, 4520.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ipriflavone","Annotations":"Ipriflavone [ C18 H16 O3, overall=46.82, db=46.82, CAS ID=35212-22-7, KEGG ID=D01338, METLIN ID=84971 ]","CAS Number":"35212-22-7","ChEBI ID":"","Compound Name":"Ipriflavone","Ionization mode":"+","Mass":"280.1094","Retention Time":"3.004","Score":"46.82","KEGG ID":"D01338","MS1 Composite Spectrum":"(281.1156, 1254.43)(298.1434, 4988.12)(299.1518, 2086.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Iprovalicarb +4.973","Annotations":"Iprovalicarb [ C18 H28 N2 O3, overall=84.50, db=84.50, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ]","CAS Number":"140923-17-7","ChEBI ID":"","Compound Name":"Iprovalicarb +4.973","Ionization mode":"+","Mass":"320.2103","Retention Time":"4.973","Score":"84.5","KEGG ID":"C18866","MS1 Composite Spectrum":"(321.2175, 38611.42)(322.2203, 8609.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isatidine","Annotations":"Isatidine [ C18 H25 N O7, overall=60.05, db=60.05, CAS ID=15503-86-3, KEGG ID=C10333, METLIN ID=68253 ]","CAS Number":"15503-86-3","ChEBI ID":"","Compound Name":"Isatidine","Ionization mode":"+","Mass":"384.1897","Retention Time":"3.461","Score":"60.05","KEGG ID":"C10333","MS1 Composite Spectrum":"(385.1969, 5829.43)(386.1986, 2194.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isatin","Annotations":"Isatin [ C8 H5 N O2, overall=86.41, db=86.41, CAS ID=91-56-5, KEGG ID=C11129, METLIN ID=68870 ]","CAS Number":"91-56-5","ChEBI ID":"","Compound Name":"Isatin","Ionization mode":"-","Mass":"147.0317","Retention Time":"3.898","Score":"86.41","KEGG ID":"C11129","MS1 Composite Spectrum":"(146.0244, 3513.55)(206.0456, 8417.91)(207.0484, 944.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ismine","Annotations":"Ismine [ C15 H15 N O3, overall=42.64, db=42.64, CAS ID=1805-78-3, KEGG ID=C12181, METLIN ID=69348 ]","CAS Number":"1805-78-3","ChEBI ID":"","Compound Name":"Ismine","Ionization mode":"+","Mass":"257.1077","Retention Time":"4.062","Score":"42.64","KEGG ID":"C12181","MS1 Composite Spectrum":"(258.115, 3354.93)(259.1153, 1339.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutylmethylxanthine +3.524","Annotations":"Isobutylmethylxanthine [ C10 H14 N4 O2, overall=38.78, db=38.78, CAS ID=28822-58-4, METLIN ID=44462 ]","CAS Number":"28822-58-4","ChEBI ID":"","Compound Name":"Isobutylmethylxanthine +3.524","Ionization mode":"+","Mass":"239.1389","Retention Time":"3.524","Score":"38.78","KEGG ID":"","MS1 Composite Spectrum":"(240.1462, 6009.63)(241.1527, 2187.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutylmethylxanthine +4.05","Annotations":"Isobutylmethylxanthine [ C10 H14 N4 O2, overall=47.58, db=47.58, CAS ID=28822-58-4, METLIN ID=44462 ]","CAS Number":"28822-58-4","ChEBI ID":"","Compound Name":"Isobutylmethylxanthine +4.05","Ionization mode":"+","Mass":"222.1108","Retention Time":"4.05","Score":"47.58","KEGG ID":"","MS1 Composite Spectrum":"(245.1008, 4849.97)(223.1164, 2016.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutyrylglycine","Annotations":"Isobutyrylglycine [ C6 H11 N O3, overall=47.61, db=47.61, CAS ID=15926-18-8, METLIN ID=5698, HMP ID=HMDB00730 ]","CAS Number":"15926-18-8","ChEBI ID":"","Compound Name":"Isobutyrylglycine","Ionization mode":"+","Mass":"123.0907","Retention Time":"3.027","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(146.0812, 2641.56)(124.0966, 1758.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"1","HMP ID":"HMDB00730","LMP ID":""},{"Metabolite":"Isocarbamid","Annotations":"Isocarbamid [ C8 H15 N3 O2, overall=85.04, db=85.04, CAS ID=30979-48-7, KEGG ID=C19047, METLIN ID=72796 ]","CAS Number":"30979-48-7","ChEBI ID":"","Compound Name":"Isocarbamid","Ionization mode":"+","Mass":"203.1272","Retention Time":"2.544","Score":"85.04","KEGG ID":"C19047","MS1 Composite Spectrum":"(186.124, 10977.79)(187.1268, 1382.58)(204.1333, 1693.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"iso-Debromo-laurinterol +3.054","Annotations":"iso-Debromo-laurinterol [ C15 H20 O, overall=62.46, db=62.46, METLIN ID=53401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"iso-Debromo-laurinterol +3.054","Ionization mode":"+","Mass":"238.1327","Retention Time":"3.054","Score":"62.46","KEGG ID":"","MS1 Composite Spectrum":"(239.14, 28099.74)(240.1421, 7855.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A +1.402","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=45.02, db=45.02, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A +1.402","Ionization mode":"+","Mass":"311.1383","Retention Time":"1.402","Score":"45.02","KEGG ID":"C20027","MS1 Composite Spectrum":"(312.1478, 1577.51)(329.1716, 4564.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A +1.621","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=47.34, db=47.34, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A +1.621","Ionization mode":"+","Mass":"311.1364","Retention Time":"1.621","Score":"47.34","KEGG ID":"C20027","MS1 Composite Spectrum":"(312.1422, 2373.21)(329.171, 3834.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A +3.429","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=40.66, db=40.66, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A +3.429","Ionization mode":"+","Mass":"311.1387","Retention Time":"3.429","Score":"40.66","KEGG ID":"C20027","MS1 Composite Spectrum":"(312.1478, 1355.38)(329.1722, 7658.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isoferreirin","Annotations":"Isoferreirin [ C16 H14 O6, overall=66.74, db=66.74, Lipid ID=LMPK12050503, METLIN ID=48007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isoferreirin","Ionization mode":"+","Mass":"302.0768","Retention Time":"4.349","Score":"66.74","KEGG ID":"","MS1 Composite Spectrum":"(303.0841, 11209.81)(304.0863, 2106.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050503"},{"Metabolite":"Isoguvacine +1.1","Annotations":"Isoguvacine [ C6 H9 N O2, overall=0.65, db=0.65, CAS ID=64603-90-3, KEGG ID=C13694, METLIN ID=69641 ]","CAS Number":"64603-90-3","ChEBI ID":"","Compound Name":"Isoguvacine +1.1","Ionization mode":"+","Mass":"127.0658","Retention Time":"1.1","Score":"0.65","KEGG ID":"C13694","MS1 Composite Spectrum":"(277.1215, 5356.66)(128.0721, 1441.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isoprene","Annotations":"Isoprene [ C5 H8, overall=87.01, db=87.01, CAS ID=78-79-5, KEGG ID=C16521, METLIN ID=71229 ]","CAS Number":"78-79-5","ChEBI ID":"","Compound Name":"Isoprene","Ionization mode":"+","Mass":"68.0627","Retention Time":"1.427","Score":"87.01","KEGG ID":"C16521","MS1 Composite Spectrum":"(69.0699, 2012.56)(86.0966, 25893.48)(87.1001, 1789.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isopropalin +4.592","Annotations":"Isopropalin [ C15 H23 N3 O4, overall=61.90, db=61.90, CAS ID=33820-53-0, KEGG ID=C19063, METLIN ID=72811 ]","CAS Number":"33820-53-0","ChEBI ID":"","Compound Name":"Isopropalin +4.592","Ionization mode":"+","Mass":"163.0977","Retention Time":"4.592","Score":"61.9","KEGG ID":"C19063","MS1 Composite Spectrum":"(164.1071, 1491.03)(327.2016, 4727.83)(328.2035, 1395.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isoquinoline N-oxide","Annotations":"Isoquinoline N-oxide [ C9 H7 N O, overall=85.12, db=85.12, CAS ID=1532-72-5, METLIN ID=4111 ]","CAS Number":"1532-72-5","ChEBI ID":"","Compound Name":"Isoquinoline N-oxide","Ionization mode":"+","Mass":"145.0532","Retention Time":"3.906","Score":"85.12","KEGG ID":"","MS1 Composite Spectrum":"(146.0605, 27708.84)(147.0643, 3037.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isoquinoline N-oxide +5.183","Annotations":"Isoquinoline N-oxide [ C9 H7 N O, overall=84.35, db=84.35, CAS ID=1532-72-5, METLIN ID=4111 ]","CAS Number":"1532-72-5","ChEBI ID":"","Compound Name":"Isoquinoline N-oxide +5.183","Ionization mode":"+","Mass":"145.0531","Retention Time":"5.183","Score":"84.35","KEGG ID":"","MS1 Composite Spectrum":"(146.0604, 19286.72)(147.0645, 2166.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isorhamnetin 3-gentiotrioside","Annotations":"Isorhamnetin 3-gentiotrioside [ C34 H42 O22, overall=59.86, db=59.86, Lipid ID=LMPK12112346, METLIN ID=50762 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isorhamnetin 3-gentiotrioside","Ionization mode":"-","Mass":"802.2137","Retention Time":"1.607","Score":"59.86","KEGG ID":"","MS1 Composite Spectrum":"(801.2064, 4502.86)(802.2103, 1392.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H42 O22","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112346"},{"Metabolite":"Isoscutellarein 7,8-dimethyl ether","Annotations":"Isoscutellarein 7,8-dimethyl ether [ C17 H14 O6, overall=75.13, db=75.13, Lipid ID=LMPK12111365, METLIN ID=49789 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isoscutellarein 7,8-dimethyl ether","Ionization mode":"-","Mass":"314.0782","Retention Time":"6.406","Score":"75.13","KEGG ID":"","MS1 Composite Spectrum":"(313.0709, 5318.49)(314.0751, 1317.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111365"},{"Metabolite":"Isoshinanolone","Annotations":"Isoshinanolone [ C11 H12 O3, overall=80.89, db=80.89, KEGG ID=C12343, METLIN ID=69443 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isoshinanolone","Ionization mode":"+","Mass":"214.0606","Retention Time":"3.773","Score":"80.89","KEGG ID":"C12343","MS1 Composite Spectrum":"(215.0679, 11211.13)(216.069, 1261.5)(429.1284, 1143.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isouron","Annotations":"Isouron [ C10 H17 N3 O2, overall=70.69, db=70.69, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ]","CAS Number":"55861-78-4","ChEBI ID":"","Compound Name":"Isouron","Ionization mode":"+","Mass":"211.1313","Retention Time":"0.945","Score":"70.69","KEGG ID":"C18432","MS1 Composite Spectrum":"(212.1386, 6340.56)(213.1408, 1263.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isouron +1.211","Annotations":"Isouron [ C10 H17 N3 O2, overall=70.96, db=70.96, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ]","CAS Number":"55861-78-4","ChEBI ID":"","Compound Name":"Isouron +1.211","Ionization mode":"+","Mass":"211.1327","Retention Time":"1.211","Score":"70.96","KEGG ID":"C18432","MS1 Composite Spectrum":"(212.14, 16080.65)(213.14, 2917.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isouron +2.042","Annotations":"Isouron [ C10 H17 N3 O2, overall=63.00, db=63.00, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ]","CAS Number":"55861-78-4","ChEBI ID":"","Compound Name":"Isouron +2.042","Ionization mode":"+","Mass":"211.1329","Retention Time":"2.042","Score":"63","KEGG ID":"C18432","MS1 Composite Spectrum":"(212.1402, 7519.59)(213.1366, 1565.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isoxaben +5.224","Annotations":"Isoxaben [ C18 H24 N2 O4, overall=62.59, db=62.59, CAS ID=82558-50-7, KEGG ID=C18504, METLIN ID=72310 ]","CAS Number":"82558-50-7","ChEBI ID":"","Compound Name":"Isoxaben +5.224","Ionization mode":"+","Mass":"332.1745","Retention Time":"5.224","Score":"62.59","KEGG ID":"C18504","MS1 Composite Spectrum":"(333.1817, 5467.89)(334.1829, 1833.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Istamycin A2","Annotations":"Istamycin A2 [ C18 H36 N6 O6, overall=45.20, db=45.20, KEGG ID=C17988, METLIN ID=71984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin A2","Ionization mode":"+","Mass":"216.1345","Retention Time":"6.573","Score":"45.2","KEGG ID":"C17988","MS1 Composite Spectrum":"(217.1423, 1395.97)(433.2759, 2747.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"IU1","Annotations":"IU1 [ C18 H21 F N2 O, overall=47.02, db=47.02, CAS ID=314245-33-5, METLIN ID=64772 ]","CAS Number":"314245-33-5","ChEBI ID":"","Compound Name":"IU1","Ionization mode":"+","Mass":"300.1652","Retention Time":"1.402","Score":"47.02","KEGG ID":"","MS1 Composite Spectrum":"(323.1526, 2103.81)(318.2018, 2008.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 F N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +6.705","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=47.33, db=47.33, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +6.705","Ionization mode":"+","Mass":"295.1542","Retention Time":"6.705","Score":"47.33","KEGG ID":"C05794","MS1 Composite Spectrum":"(296.1593, 1043.13)(591.3173, 1539.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"1","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +6.904","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=74.94, db=74.94, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +6.904","Ionization mode":"+","Mass":"590.3107","Retention Time":"6.904","Score":"74.94","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.318, 59590.65)(592.3206, 22161.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"1","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +7.474","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=68.60, db=68.60, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +7.474","Ionization mode":"+","Mass":"590.3099","Retention Time":"7.474","Score":"68.6","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3172, 6164.15)(592.3198, 2306.71)(593.328, 1723.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"1","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +8.414","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=72.41, db=72.41, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +8.414","Ionization mode":"+","Mass":"590.3103","Retention Time":"8.414","Score":"72.41","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3175, 6227.76)(592.3209, 3227.59)(593.3275, 1626.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"1","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +9.125","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=65.49, db=65.49, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +9.125","Ionization mode":"+","Mass":"590.3113","Retention Time":"9.125","Score":"65.49","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.3025, 2431.15)(591.3181, 6180.1)(592.3228, 2850.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"1","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +9.218","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=64.16, db=64.16, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ]","CAS Number":"1856-98-0","ChEBI ID":"","Compound Name":"I-Urobilin +9.218","Ionization mode":"+","Mass":"590.3101","Retention Time":"9.218","Score":"64.16","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3174, 7305.81)(592.3204, 3746.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"1","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Ivermectin B1a +11.685","Annotations":"Ivermectin B1a [ C48 H74 O14, overall=60.44, db=60.44, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ]","CAS Number":"71827-03-7","ChEBI ID":"","Compound Name":"Ivermectin B1a +11.685","Ionization mode":"+","Mass":"891.5351","Retention Time":"11.685","Score":"60.44","KEGG ID":"C07970","MS1 Composite Spectrum":"(892.5423, 3752.35)(893.5435, 2154.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H74 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ivermectin B1a -7.784","Annotations":"Ivermectin B1a [ C48 H74 O14, overall=41.42, db=41.42, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ]","CAS Number":"71827-03-7","ChEBI ID":"","Compound Name":"Ivermectin B1a -7.784","Ionization mode":"-","Mass":"874.5106","Retention Time":"7.784","Score":"41.42","KEGG ID":"C07970","MS1 Composite Spectrum":"(873.5034, 1188.41)(874.5071, 809.05)(875.4978, 3727.37)(876.5034, 1670.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H74 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ivermectin B1b -9.887","Annotations":"Ivermectin B1b [ C47 H72 O14, overall=65.21, db=65.21, CAS ID=70209-81-3, KEGG ID=C07970, METLIN ID=880 ]","CAS Number":"70209-81-3","ChEBI ID":"","Compound Name":"Ivermectin B1b -9.887","Ionization mode":"-","Mass":"860.4944","Retention Time":"9.887","Score":"65.21","KEGG ID":"C07970","MS1 Composite Spectrum":"(859.4871, 2396.22)(860.4903, 1021.15)(861.4845, 879.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H72 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Jamaicin","Annotations":"Jamaicin [ C22 H18 O6, overall=74.48, db=74.48, Lipid ID=LMPK12050075, METLIN ID=47595 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Jamaicin","Ionization mode":"-","Mass":"378.1092","Retention Time":"1.084","Score":"74.48","KEGG ID":"","MS1 Composite Spectrum":"(377.1019, 3367.45)(378.1088, 861.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H18 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050075"},{"Metabolite":"Janex-1","Annotations":"Janex-1 [ C16 H15 N3 O3, overall=71.68, db=71.68, CAS ID=202475-60-3, METLIN ID=45316 ]","CAS Number":"202475-60-3","ChEBI ID":"","Compound Name":"Janex-1","Ionization mode":"+","Mass":"314.1359","Retention Time":"4.052","Score":"71.68","KEGG ID":"","MS1 Composite Spectrum":"(315.1432, 11875.87)(316.1452, 2262.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JNJ-10198409","Annotations":"JNJ-10198409 [ C18 H16 F N3 O2, overall=63.61, db=63.61, CAS ID=627512-69-0, METLIN ID=64654 ]","CAS Number":"627512-69-0","ChEBI ID":"","Compound Name":"JNJ-10198409","Ionization mode":"+","Mass":"342.1473","Retention Time":"0.987","Score":"63.61","KEGG ID":"","MS1 Composite Spectrum":"(343.1546, 7412.53)(344.1628, 2191.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 F N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Juvabione +7.979","Annotations":"Juvabione [ C16 H26 O3, overall=72.15, db=72.15, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ]","CAS Number":"17904-27-7","ChEBI ID":"","Compound Name":"Juvabione +7.979","Ionization mode":"+","Mass":"284.1992","Retention Time":"7.979","Score":"72.15","KEGG ID":"C09693","MS1 Composite Spectrum":"(267.1959, 9509.24)(268.1994, 2535.75)(285.2064, 6453.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 018 N-(5-hydroxypentyl) metabolite","Annotations":"JWH 018 N-(5-hydroxypentyl) metabolite [ C24 H23 N O2, overall=55.53, db=55.53, METLIN ID=64910 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JWH 018 N-(5-hydroxypentyl) metabolite","Ionization mode":"+","Mass":"379.1543","Retention Time":"1.403","Score":"55.53","KEGG ID":"","MS1 Composite Spectrum":"(380.1616, 4274.0)(381.1681, 1909.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H23 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 073 2-hydroxyindole","Annotations":"JWH 073 2-hydroxyindole [ C23 H21 N O2, overall=66.92, db=66.92, METLIN ID=64776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JWH 073 2-hydroxyindole","Ionization mode":"+","Mass":"360.1844","Retention Time":"5.996","Score":"66.92","KEGG ID":"","MS1 Composite Spectrum":"(361.1917, 4992.04)(362.1949, 1909.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 200","Annotations":"JWH 200 [ C25 H24 N2 O2, overall=47.07, db=47.07, CAS ID=103610-04-4, METLIN ID=45478 ]","CAS Number":"103610-04-4","ChEBI ID":"","Compound Name":"JWH 200","Ionization mode":"+","Mass":"192.0926","Retention Time":"3.684","Score":"47.07","KEGG ID":"","MS1 Composite Spectrum":"(193.1007, 1927.17)(385.1915, 2080.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 210","Annotations":"JWH 210 [ C26 H27 N O, overall=61.18, db=61.18, CAS ID=824959-81-1, METLIN ID=64778 ]","CAS Number":"824959-81-1","ChEBI ID":"","Compound Name":"JWH 210","Ionization mode":"+","Mass":"386.2334","Retention Time":"6.294","Score":"61.18","KEGG ID":"","MS1 Composite Spectrum":"(387.2407, 2770.03)(388.2528, 1093.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H27 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JZL 184","Annotations":"JZL 184 [ C27 H24 N2 O9, overall=65.77, db=65.77, CAS ID=1101854-58-3, METLIN ID=45471 ]","CAS Number":"1101854-58-3","ChEBI ID":"","Compound Name":"JZL 184","Ionization mode":"+","Mass":"542.1276","Retention Time":"3.086","Score":"65.77","KEGG ID":"","MS1 Composite Spectrum":"(543.1349, 7841.2)(544.1451, 1962.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H24 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kaempferol 3-(3'',4''-diacetylrhamnoside)","Annotations":"Kaempferol 3-(3'',4''-diacetylrhamnoside) [ C25 H24 O12, overall=74.32, db=74.32, Lipid ID=LMPK12111889, METLIN ID=50305 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3-(3'',4''-diacetylrhamnoside)","Ionization mode":"-","Mass":"516.1282","Retention Time":"4.8","Score":"74.32","KEGG ID":"","MS1 Composite Spectrum":"(515.1209, 4585.82)(516.1244, 1072.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O12","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111889"},{"Metabolite":"Kaempferol 3,5,7-trimethyl ether -7.186","Annotations":"Kaempferol 3,5,7-trimethyl ether [ C18 H16 O6, overall=75.84, db=75.84, Lipid ID=LMPK12112691, METLIN ID=51105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3,5,7-trimethyl ether -7.186","Ionization mode":"-","Mass":"328.0938","Retention Time":"7.186","Score":"75.84","KEGG ID":"","MS1 Composite Spectrum":"(327.0865, 6030.93)(328.0905, 1532.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112691"},{"Metabolite":"Kaempferol 3-[2Gal-(6'''-feruloylglucosyl)-robinobioside]","Annotations":"Kaempferol 3-[2Gal-(6'''-feruloylglucosyl)-robinobioside] [ C43 H48 O23, overall=54.86, db=54.86, Lipid ID=LMPK12111961, METLIN ID=50377 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3-[2Gal-(6'''-feruloylglucosyl)-robinobioside]","Ionization mode":"-","Mass":"992.2843","Retention Time":"0.894","Score":"54.86","KEGG ID":"","MS1 Composite Spectrum":"(991.277, 1755.29)(992.2841, 1930.71)(993.2718, 1682.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H48 O23","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111961"},{"Metabolite":"Kanakugiol +3.476","Annotations":"Kanakugiol [ C19 H20 O6, overall=47.62, db=47.62, Lipid ID=LMPK12120362, METLIN ID=52165 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanakugiol +3.476","Ionization mode":"+","Mass":"344.1261","Retention Time":"3.476","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(345.1335, 1990.7)(362.1598, 3120.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120362"},{"Metabolite":"Kanokoside A","Annotations":"Kanokoside A [ C21 H32 O12, overall=49.78, db=49.78, KEGG ID=C17428, METLIN ID=71684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanokoside A","Ionization mode":"+","Mass":"493.2183","Retention Time":"6.789","Score":"49.78","KEGG ID":"C17428","MS1 Composite Spectrum":"(494.2255, 3577.14)(495.2306, 1287.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kanokoside D","Annotations":"Kanokoside D [ C27 H44 O16, overall=76.84, db=76.84, KEGG ID=C17431, METLIN ID=71687 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanokoside D","Ionization mode":"+","Mass":"624.2629","Retention Time":"6.944","Score":"76.84","KEGG ID":"C17431","MS1 Composite Spectrum":"(647.2518, 20079.1)(648.2557, 8191.26)(649.2581, 4792.28)(642.2995, 1902.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Karbutilate","Annotations":"Karbutilate [ C14 H21 N3 O3, overall=32.88, db=32.88, CAS ID=4849-32-5, KEGG ID=C18433, METLIN ID=72240 ]","CAS Number":"4849-32-5","ChEBI ID":"","Compound Name":"Karbutilate","Ionization mode":"+","Mass":"279.1556","Retention Time":"1.629","Score":"32.88","KEGG ID":"C18433","MS1 Composite Spectrum":"(280.1634, 2497.34)(297.1885, 2135.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Karbutilate +4.819","Annotations":"Karbutilate [ C14 H21 N3 O3, overall=60.58, db=60.58, CAS ID=4849-32-5, KEGG ID=C18433, METLIN ID=72240 ]","CAS Number":"4849-32-5","ChEBI ID":"","Compound Name":"Karbutilate +4.819","Ionization mode":"+","Mass":"296.185","Retention Time":"4.819","Score":"60.58","KEGG ID":"C18433","MS1 Composite Spectrum":"(297.1922, 4570.95)(298.1871, 1083.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Karwinaphthol B","Annotations":"Karwinaphthol B [ C17 H20 O4, overall=27.47, db=27.47, CAS ID=98891-35-1, KEGG ID=C09942, METLIN ID=68029 ]","CAS Number":"98891-35-1","ChEBI ID":"","Compound Name":"Karwinaphthol B","Ionization mode":"+","Mass":"288.1334","Retention Time":"3.218","Score":"27.47","KEGG ID":"C09942","MS1 Composite Spectrum":"(311.1227, 7517.42)(306.1667, 2985.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Karwinaphthol B +1.616","Annotations":"Karwinaphthol B [ C17 H20 O4, overall=41.67, db=41.67, CAS ID=98891-35-1, KEGG ID=C09942, METLIN ID=68029 ]","CAS Number":"98891-35-1","ChEBI ID":"","Compound Name":"Karwinaphthol B +1.616","Ionization mode":"+","Mass":"288.1368","Retention Time":"1.616","Score":"41.67","KEGG ID":"C09942","MS1 Composite Spectrum":"(311.1267, 5872.34)(289.1424, 3518.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Karwinaphthol B -9.907","Annotations":"Karwinaphthol B [ C17 H20 O4, overall=82.34, db=82.34, CAS ID=98891-35-1, KEGG ID=C09942, METLIN ID=68029 ]","CAS Number":"98891-35-1","ChEBI ID":"","Compound Name":"Karwinaphthol B -9.907","Ionization mode":"-","Mass":"334.1414","Retention Time":"9.907","Score":"82.34","KEGG ID":"C09942","MS1 Composite Spectrum":"(333.1341, 4101.43)(334.1381, 665.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ketanserinol","Annotations":"Ketanserinol [ C22 H24 F N3 O3, overall=64.72, db=64.72, CAS ID=76330-73-9, METLIN ID=890 ]","CAS Number":"76330-73-9","ChEBI ID":"","Compound Name":"Ketanserinol","Ionization mode":"+","Mass":"419.1607","Retention Time":"4.455","Score":"64.72","KEGG ID":"","MS1 Composite Spectrum":"(420.168, 4044.59)(421.1763, 1356.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 F N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ketorolac glucuronide","Annotations":"Ketorolac glucuronide [ C21 H21 N O9, overall=73.83, db=73.83, CAS ID=233666-91-6, METLIN ID=908 ]","CAS Number":"233666-91-6","ChEBI ID":"","Compound Name":"Ketorolac glucuronide","Ionization mode":"+","Mass":"224.0729","Retention Time":"3.678","Score":"73.83","KEGG ID":"","MS1 Composite Spectrum":"(225.0782, 2133.46)(449.154, 9172.9)(450.1577, 2565.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kinetin Riboside +1.38","Annotations":"Kinetin Riboside [ C15 H17 N5 O5, overall=67.71, db=67.71, CAS ID=4338-47-0, METLIN ID=43508 ]","CAS Number":"4338-47-0","ChEBI ID":"","Compound Name":"Kinetin Riboside +1.38","Ionization mode":"+","Mass":"364.1487","Retention Time":"1.38","Score":"67.71","KEGG ID":"","MS1 Composite Spectrum":"(365.1559, 5869.05)(366.1632, 1500.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kinetin Riboside -3.062","Annotations":"Kinetin Riboside [ C15 H17 N5 O5, overall=59.58, db=59.58, CAS ID=4338-47-0, METLIN ID=43508 ]","CAS Number":"4338-47-0","ChEBI ID":"","Compound Name":"Kinetin Riboside -3.062","Ionization mode":"-","Mass":"393.1252","Retention Time":"3.062","Score":"59.58","KEGG ID":"","MS1 Composite Spectrum":"(392.118, 4784.9)(393.1225, 1090.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kni 102 -9.107","Annotations":"Kni 102 [ C31 H41 N5 O7, overall=61.38, db=61.38, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ]","CAS Number":"139694-65-8","ChEBI ID":"","Compound Name":"Kni 102 -9.107","Ionization mode":"-","Mass":"655.3204","Retention Time":"9.107","Score":"61.38","KEGG ID":"C15654","MS1 Composite Spectrum":"(654.3131, 10802.42)(655.3161, 4201.49)(656.3276, 5612.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H41 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kni 102 -9.201","Annotations":"Kni 102 [ C31 H41 N5 O7, overall=67.29, db=67.29, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ]","CAS Number":"139694-65-8","ChEBI ID":"","Compound Name":"Kni 102 -9.201","Ionization mode":"-","Mass":"655.32","Retention Time":"9.201","Score":"67.29","KEGG ID":"C15654","MS1 Composite Spectrum":"(654.3127, 26836.37)(655.3157, 10680.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H41 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kukoamine D +6.211","Annotations":"Kukoamine D [ C28 H42 N4 O6, overall=66.40, db=66.40, KEGG ID=C17618, METLIN ID=71821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kukoamine D +6.211","Ionization mode":"+","Mass":"530.3136","Retention Time":"6.211","Score":"66.4","KEGG ID":"C17618","MS1 Composite Spectrum":"(531.3238, 2547.27)(548.3474, 440730.4)(549.3496, 88816.78)(550.3517, 5663.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kurilensoside F","Annotations":"Kurilensoside F [ C33 H58 O11, overall=64.97, db=64.97, Lipid ID=LMST05050015, METLIN ID=84935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside F","Ionization mode":"+","Mass":"647.4245","Retention Time":"12.06","Score":"64.97","KEGG ID":"","MS1 Composite Spectrum":"(648.4318, 6681.69)(649.4345, 3193.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H58 O11","Frequency":"1","HMP ID":"","LMP ID":"LMST05050015"},{"Metabolite":"Kurilensoside G","Annotations":"Kurilensoside G [ C32 H54 O10, overall=73.91, db=73.91, Lipid ID=LMST05050016, METLIN ID=84936 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside G","Ionization mode":"+","Mass":"598.3719","Retention Time":"6.631","Score":"73.91","KEGG ID":"","MS1 Composite Spectrum":"(599.3792, 4903.59)(600.3817, 1758.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H54 O10","Frequency":"1","HMP ID":"","LMP ID":"LMST05050016"},{"Metabolite":"Kurilensoside J","Annotations":"Kurilensoside J [ C37 H64 O14, overall=45.23, db=45.23, Lipid ID=LMST05050020, METLIN ID=84940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside J","Ionization mode":"-","Mass":"778.4348","Retention Time":"0.891","Score":"45.23","KEGG ID":"","MS1 Composite Spectrum":"(777.4276, 2116.37)(778.43, 1911.61)(779.424, 2351.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H64 O14","Frequency":"1","HMP ID":"","LMP ID":"LMST05050020"},{"Metabolite":"Kushenol V","Annotations":"Kushenol V [ C21 H22 O7, overall=77.21, db=77.21, Lipid ID=LMPK12140491, METLIN ID=52973 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kushenol V","Ionization mode":"+","Mass":"403.163","Retention Time":"4.364","Score":"77.21","KEGG ID":"","MS1 Composite Spectrum":"(404.1703, 8655.32)(405.174, 2501.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140491"},{"Metabolite":"Kushenol V +4.619","Annotations":"Kushenol V [ C21 H22 O7, overall=80.34, db=80.34, Lipid ID=LMPK12140491, METLIN ID=52973 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kushenol V +4.619","Ionization mode":"+","Mass":"403.1631","Retention Time":"4.619","Score":"80.34","KEGG ID":"","MS1 Composite Spectrum":"(404.1704, 30639.61)(405.1735, 8202.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140491"},{"Metabolite":"Kushenol V +5.341","Annotations":"Kushenol V [ C21 H22 O7, overall=80.32, db=80.32, Lipid ID=LMPK12140491, METLIN ID=52973 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kushenol V +5.341","Ionization mode":"+","Mass":"403.1631","Retention Time":"5.341","Score":"80.32","KEGG ID":"","MS1 Composite Spectrum":"(404.1704, 9338.61)(405.174, 2496.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140491"},{"Metabolite":"Kuwanone H","Annotations":"Kuwanone H [ C45 H44 O11, overall=59.19, db=59.19, CAS ID=76472-87-2, KEGG ID=C10100, METLIN ID=68131 ]","CAS Number":"76472-87-2","ChEBI ID":"","Compound Name":"Kuwanone H","Ionization mode":"-","Mass":"760.2912","Retention Time":"6.944","Score":"59.19","KEGG ID":"C10100","MS1 Composite Spectrum":"(759.2839, 2487.02)(760.2856, 1144.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H44 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-2-Aminoadipate adenylate","Annotations":"L-2-Aminoadipate adenylate [ C16 H23 N6 O10 P, overall=56.82, db=56.82, KEGG ID=C05560, METLIN ID=58598, HMP ID=HMDB06941 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-2-Aminoadipate adenylate","Ionization mode":"-","Mass":"536.124","Retention Time":"5.601","Score":"56.82","KEGG ID":"C05560","MS1 Composite Spectrum":"(535.1168, 4602.09)(536.1196, 1397.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N6 O10 P","Frequency":"1","HMP ID":"HMDB06941","LMP ID":""},{"Metabolite":"l-2-hydroxy-decanoic acid +5.096","Annotations":"l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=47.46, db=47.46, METLIN ID=35599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"l-2-hydroxy-decanoic acid +5.096","Ionization mode":"+","Mass":"188.1428","Retention Time":"5.096","Score":"47.46","KEGG ID":"","MS1 Composite Spectrum":"(211.1333, 2698.12)(189.1487, 3191.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"l-2-hydroxy-decanoic acid -8.111","Annotations":"l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=58.90, db=58.90, METLIN ID=35599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"l-2-hydroxy-decanoic acid -8.111","Ionization mode":"-","Mass":"188.141","Retention Time":"8.111","Score":"58.9","KEGG ID":"","MS1 Composite Spectrum":"(187.1337, 2954.52)(188.1377, 1117.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-2-Methyltryptophan","Annotations":"L-2-Methyltryptophan [ C12 H14 N2 O2, overall=40.14, db=40.14, CAS ID=33468-32-5, KEGG ID=C16831, METLIN ID=71373 ]","CAS Number":"33468-32-5","ChEBI ID":"","Compound Name":"L-2-Methyltryptophan","Ionization mode":"+","Mass":"240.0846","Retention Time":"2.414","Score":"40.14","KEGG ID":"C16831","MS1 Composite Spectrum":"(241.0919, 3739.63)(242.0995, 1187.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-365260","Annotations":"L-365260 [ C24 H22 N4 O2, overall=78.58, db=78.58, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ]","CAS Number":"118101-09-0","ChEBI ID":"","Compound Name":"L-365260","Ionization mode":"-","Mass":"398.1754","Retention Time":"6.665","Score":"78.58","KEGG ID":"C15026","MS1 Composite Spectrum":"(397.1681, 4889.26)(398.1709, 1478.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lacidipine +10.554","Annotations":"Lacidipine [ C26 H33 N O6, overall=70.58, db=70.58, CAS ID=103890-78-4, METLIN ID=915 ]","CAS Number":"103890-78-4","ChEBI ID":"","Compound Name":"Lacidipine +10.554","Ionization mode":"+","Mass":"472.2567","Retention Time":"10.554","Score":"70.58","KEGG ID":"","MS1 Composite Spectrum":"(473.264, 3600.51)(474.2717, 1134.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lacidipine +6.058","Annotations":"Lacidipine [ C26 H33 N O6, overall=80.81, db=80.81, CAS ID=103890-78-4, METLIN ID=915 ]","CAS Number":"103890-78-4","ChEBI ID":"","Compound Name":"Lacidipine +6.058","Ionization mode":"+","Mass":"472.2573","Retention Time":"6.058","Score":"80.81","KEGG ID":"","MS1 Composite Spectrum":"(473.2646, 6422.25)(474.268, 1738.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lacidipine +6.122","Annotations":"Lacidipine [ C26 H33 N O6, overall=63.38, db=63.38, CAS ID=103890-78-4, METLIN ID=915 ]","CAS Number":"103890-78-4","ChEBI ID":"","Compound Name":"Lacidipine +6.122","Ionization mode":"+","Mass":"472.257","Retention Time":"6.122","Score":"63.38","KEGG ID":"","MS1 Composite Spectrum":"(473.2642, 2939.43)(474.2696, 1229.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lacidipine +6.424","Annotations":"Lacidipine [ C26 H33 N O6, overall=99.10, db=99.10, CAS ID=103890-78-4, METLIN ID=915 ]","CAS Number":"103890-78-4","ChEBI ID":"","Compound Name":"Lacidipine +6.424","Ionization mode":"+","Mass":"472.2576","Retention Time":"6.424","Score":"99.1","KEGG ID":"","MS1 Composite Spectrum":"(473.2649, 27333.98)(474.2683, 7994.24)(475.2706, 1845.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lactaroviolin +1.395","Annotations":"Lactaroviolin [ C15 H14 O, overall=56.41, db=56.41, CAS ID=85-33-6, KEGG ID=C09696, METLIN ID=67890 ]","CAS Number":"85-33-6","ChEBI ID":"","Compound Name":"Lactaroviolin +1.395","Ionization mode":"+","Mass":"232.0866","Retention Time":"1.395","Score":"56.41","KEGG ID":"C09696","MS1 Composite Spectrum":"(233.0938, 4417.61)(234.0984, 1907.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=76.88, db=76.88, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline","Ionization mode":"+","Mass":"183.0901","Retention Time":"3.709","Score":"76.88","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.0974, 15755.56)(185.0929, 1320.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +1.394","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=40.89, db=40.89, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +1.394","Ionization mode":"+","Mass":"161.1078","Retention Time":"1.394","Score":"40.89","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.098, 5200.42)(162.1125, 2285.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +1.395","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=32.36, db=32.36, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +1.395","Ionization mode":"+","Mass":"166.0647","Retention Time":"1.395","Score":"32.36","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.0987, 10421.26)(350.1616, 2207.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +5.202","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=44.55, db=44.55, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +5.202","Ionization mode":"+","Mass":"183.0904","Retention Time":"5.202","Score":"44.55","KEGG ID":"C00788","MS1 Composite Spectrum":"(206.0807, 2591.18)(184.0976, 23663.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +5.244","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=43.75, db=43.75, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +5.244","Ionization mode":"+","Mass":"183.0904","Retention Time":"5.244","Score":"43.75","KEGG ID":"C00788","MS1 Composite Spectrum":"(206.0798, 2215.81)(184.0977, 21166.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- -2.274","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.69, db=87.69, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- -2.274","Ionization mode":"-","Mass":"131.0945","Retention Time":"2.274","Score":"87.69","KEGG ID":"","MS1 Composite Spectrum":"(130.0872, 20737.68)(131.0904, 1360.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alaninol","Annotations":"L-Alaninol [ C3 H9 N O, overall=18.33, db=18.33, CAS ID=2749-11-3, METLIN ID=44681 ]","CAS Number":"11/3/2749","ChEBI ID":"","Compound Name":"L-Alaninol","Ionization mode":"+","Mass":"75.0702","Retention Time":"1.016","Score":"18.33","KEGG ID":"","MS1 Composite Spectrum":"(98.06, 5012.95)(76.0757, 3240.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alaninol +3.328","Annotations":"L-Alaninol [ C3 H9 N O, overall=26.30, db=26.30, CAS ID=2749-11-3, METLIN ID=44681 ]","CAS Number":"11/3/2749","ChEBI ID":"","Compound Name":"L-Alaninol +3.328","Ionization mode":"+","Mass":"80.026","Retention Time":"3.328","Score":"26.3","KEGG ID":"","MS1 Composite Spectrum":"(98.0595, 2358.32)(178.0868, 1510.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-alpha-Acetyl-N,N-dinormethadol","Annotations":"L-alpha-Acetyl-N,N-dinormethadol [ C21 H27 N O2, overall=66.03, db=66.03, CAS ID=54276-34-5, KEGG ID=C16662, METLIN ID=71284 ]","CAS Number":"54276-34-5","ChEBI ID":"","Compound Name":"L-alpha-Acetyl-N,N-dinormethadol","Ionization mode":"+","Mass":"347.1841","Retention Time":"3.438","Score":"66.03","KEGG ID":"C16662","MS1 Composite Spectrum":"(348.1913, 16187.88)(349.1941, 4605.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-alpha-glutamyl-L-hydroxyproline","Annotations":"L-alpha-glutamyl-L-hydroxyproline [ C10 H16 N2 O6, overall=43.37, db=43.37, METLIN ID=62010, HMP ID=HMDB11161 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-alpha-glutamyl-L-hydroxyproline","Ionization mode":"+","Mass":"282.081","Retention Time":"3.373","Score":"43.37","KEGG ID":"","MS1 Composite Spectrum":"(283.089, 2705.51)(565.1671, 1796.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O6","Frequency":"1","HMP ID":"HMDB11161","LMP ID":""},{"Metabolite":"Lanceotoxin A","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=63.55, db=63.55, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ]","CAS Number":"93771-82-5","ChEBI ID":"","Compound Name":"Lanceotoxin A","Ionization mode":"+","Mass":"620.2851","Retention Time":"8.828","Score":"63.55","KEGG ID":"C08872","MS1 Composite Spectrum":"(621.2924, 7064.93)(622.2962, 2922.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin A +8.993","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=68.99, db=68.99, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ]","CAS Number":"93771-82-5","ChEBI ID":"","Compound Name":"Lanceotoxin A +8.993","Ionization mode":"+","Mass":"620.2847","Retention Time":"8.993","Score":"68.99","KEGG ID":"C08872","MS1 Composite Spectrum":"(621.292, 5667.32)(622.2944, 2183.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin A -8.815","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=90.93, db=90.93, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ]","CAS Number":"93771-82-5","ChEBI ID":"","Compound Name":"Lanceotoxin A -8.815","Ionization mode":"-","Mass":"620.2828","Retention Time":"8.815","Score":"90.93","KEGG ID":"C08872","MS1 Composite Spectrum":"(619.2755, 5294.22)(620.2783, 1995.7)(621.2825, 817.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin A -8.984","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=66.38, db=66.38, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ]","CAS Number":"93771-82-5","ChEBI ID":"","Compound Name":"Lanceotoxin A -8.984","Ionization mode":"-","Mass":"620.2831","Retention Time":"8.984","Score":"66.38","KEGG ID":"C08872","MS1 Composite Spectrum":"(619.2758, 3905.31)(620.2782, 1705.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=57.70, db=57.70, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B","Ionization mode":"+","Mass":"604.2913","Retention Time":"7.38","Score":"57.7","KEGG ID":"C08873","MS1 Composite Spectrum":"(605.2986, 2979.78)(606.3002, 1279.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B +6.865","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=61.79, db=61.79, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B +6.865","Ionization mode":"+","Mass":"604.2891","Retention Time":"6.865","Score":"61.79","KEGG ID":"C08873","MS1 Composite Spectrum":"(605.2964, 3409.13)(606.2989, 1747.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B +7.138","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=65.73, db=65.73, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B +7.138","Ionization mode":"+","Mass":"604.2901","Retention Time":"7.138","Score":"65.73","KEGG ID":"C08873","MS1 Composite Spectrum":"(605.2974, 5377.96)(606.3015, 2087.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B -6.664","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=61.12, db=61.12, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B -6.664","Ionization mode":"-","Mass":"650.2943","Retention Time":"6.664","Score":"61.12","KEGG ID":"C08873","MS1 Composite Spectrum":"(649.287, 2298.09)(650.2889, 885.13)(651.2988, 970.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B -6.734","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=61.74, db=61.74, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B -6.734","Ionization mode":"-","Mass":"650.2937","Retention Time":"6.734","Score":"61.74","KEGG ID":"C08873","MS1 Composite Spectrum":"(649.2864, 2126.47)(650.2879, 1013.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Arginine phosphate -3.426","Annotations":"L-Arginine phosphate [ C6 H15 N4 O5 P, overall=45.83, db=45.83, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ]","CAS Number":"1189-11-3","ChEBI ID":"","Compound Name":"L-Arginine phosphate -3.426","Ionization mode":"-","Mass":"254.0793","Retention Time":"3.426","Score":"45.83","KEGG ID":"C05945","MS1 Composite Spectrum":"(253.0714, 2652.96)(299.0812, 618.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N4 O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laserpitin","Annotations":"Laserpitin [ C25 H38 O7, overall=71.13, db=71.13, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ]","CAS Number":"12/1/7067","ChEBI ID":"","Compound Name":"Laserpitin","Ionization mode":"+","Mass":"472.2419","Retention Time":"6.168","Score":"71.13","KEGG ID":"C09697","MS1 Composite Spectrum":"(473.2492, 5319.33)(474.2577, 1496.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laserpitin +5.646","Annotations":"Laserpitin [ C25 H38 O7, overall=56.93, db=56.93, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ]","CAS Number":"12/1/7067","ChEBI ID":"","Compound Name":"Laserpitin +5.646","Ionization mode":"+","Mass":"450.2611","Retention Time":"5.646","Score":"56.93","KEGG ID":"C09697","MS1 Composite Spectrum":"(451.2684, 3800.3)(452.2753, 1642.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laserpitin +6.225","Annotations":"Laserpitin [ C25 H38 O7, overall=58.27, db=58.27, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ]","CAS Number":"12/1/7067","ChEBI ID":"","Compound Name":"Laserpitin +6.225","Ionization mode":"+","Mass":"450.2614","Retention Time":"6.225","Score":"58.27","KEGG ID":"C09697","MS1 Composite Spectrum":"(451.2687, 2912.41)(452.2734, 1686.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laserpitin +6.633","Annotations":"Laserpitin [ C25 H38 O7, overall=54.55, db=54.55, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ]","CAS Number":"12/1/7067","ChEBI ID":"","Compound Name":"Laserpitin +6.633","Ionization mode":"+","Mass":"450.2618","Retention Time":"6.633","Score":"54.55","KEGG ID":"C09697","MS1 Composite Spectrum":"(451.269, 6435.07)(452.2776, 2513.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laserpitin +6.972","Annotations":"Laserpitin [ C25 H38 O7, overall=74.17, db=74.17, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ]","CAS Number":"12/1/7067","ChEBI ID":"","Compound Name":"Laserpitin +6.972","Ionization mode":"+","Mass":"472.2442","Retention Time":"6.972","Score":"74.17","KEGG ID":"C09697","MS1 Composite Spectrum":"(473.2514, 6357.71)(474.253, 2055.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Asp(4-L-Arg)","Annotations":"L-Asp(4-L-Arg) [ C10 H19 N5 O5, overall=47.03, db=47.03, KEGG ID=C19843, METLIN ID=73391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Asp(4-L-Arg)","Ionization mode":"+","Mass":"289.1401","Retention Time":"0.93","Score":"47.03","KEGG ID":"C19843","MS1 Composite Spectrum":"(312.1308, 2852.45)(290.1463, 3658.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Asp(4-L-Arg) +3.621","Annotations":"L-Asp(4-L-Arg) [ C10 H19 N5 O5, overall=55.55, db=55.55, KEGG ID=C19843, METLIN ID=73391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Asp(4-L-Arg) +3.621","Ionization mode":"+","Mass":"289.1418","Retention Time":"3.621","Score":"55.55","KEGG ID":"C19843","MS1 Composite Spectrum":"(290.1491, 5769.85)(291.142, 2424.2)(292.1534, 5276.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Asparagine","Annotations":"L-Asparagine [ C4 H8 N2 O3, overall=47.10, db=47.10, CAS ID=70-47-3, KEGG ID=C00152, METLIN ID=14, HMP ID=HMDB00168 ]","CAS Number":"70-47-3","ChEBI ID":"","Compound Name":"L-Asparagine","Ionization mode":"+","Mass":"172.047","Retention Time":"0.915","Score":"47.1","KEGG ID":"C00152","MS1 Composite Spectrum":"(155.043, 5684.55)(173.0556, 2149.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 O3","Frequency":"1","HMP ID":"HMDB00168","LMP ID":""},{"Metabolite":"Latrunculin B","Annotations":"Latrunculin B [ C20 H29 N O5 S, overall=79.02, db=79.02, CAS ID=76343-94-7, KEGG ID=C19904, METLIN ID=45288 ]","CAS Number":"76343-94-7","ChEBI ID":"","Compound Name":"Latrunculin B","Ionization mode":"-","Mass":"441.1832","Retention Time":"1.393","Score":"79.02","KEGG ID":"C19904","MS1 Composite Spectrum":"(440.1759, 11117.15)(441.1781, 2465.76)(442.1876, 1186.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laurencione diacetate","Annotations":"Laurencione diacetate [ C9 H12 O5, overall=82.21, db=82.21, METLIN ID=65391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Laurencione diacetate","Ionization mode":"-","Mass":"246.0736","Retention Time":"1.031","Score":"82.21","KEGG ID":"","MS1 Composite Spectrum":"(245.0663, 10217.08)(246.0702, 1482.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laurencione diacetate +1.413","Annotations":"Laurencione diacetate [ C9 H12 O5, overall=59.36, db=59.36, METLIN ID=65391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Laurencione diacetate +1.413","Ionization mode":"+","Mass":"200.068","Retention Time":"1.413","Score":"59.36","KEGG ID":"","MS1 Composite Spectrum":"(201.0753, 6930.4)(202.078, 1803.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laurencione diacetate +3.838","Annotations":"Laurencione diacetate [ C9 H12 O5, overall=47.18, db=47.18, METLIN ID=65391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Laurencione diacetate +3.838","Ionization mode":"+","Mass":"200.0694","Retention Time":"3.838","Score":"47.18","KEGG ID":"","MS1 Composite Spectrum":"(201.078, 2165.08)(218.1026, 3858.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lauroylcarnitine +12.151","Annotations":"Lauroylcarnitine [ C19 H38 N O4, overall=46.39, db=46.39, CAS ID=25518-54-1, METLIN ID=34490, HMP ID=HMDB02250 ]","CAS Number":"25518-54-1","ChEBI ID":"","Compound Name":"Lauroylcarnitine +12.151","Ionization mode":"+","Mass":"326.2463","Retention Time":"12.151","Score":"46.39","KEGG ID":"","MS1 Composite Spectrum":"(349.2364, 2002.23)(344.2789, 2392.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N O4","Frequency":"1","HMP ID":"HMDB02250","LMP ID":""},{"Metabolite":"Laxiflorin","Annotations":"Laxiflorin [ C23 H26 O7, overall=46.91, db=46.91, Lipid ID=LMPK12140443, METLIN ID=52925 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Laxiflorin","Ionization mode":"+","Mass":"432.1793","Retention Time":"1.394","Score":"46.91","KEGG ID":"","MS1 Composite Spectrum":"(415.1746, 1828.98)(433.1886, 1325.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140443"},{"Metabolite":"L-Dopa +2.001","Annotations":"L-Dopa [ C9 H11 N O4, overall=45.47, db=45.47, CAS ID=59-92-7, KEGG ID=C00355, METLIN ID=42, HMP ID=HMDB00181 ]","CAS Number":"59-92-7","ChEBI ID":"","Compound Name":"L-Dopa +2.001","Ionization mode":"+","Mass":"214.0971","Retention Time":"2.001","Score":"45.47","KEGG ID":"C00355","MS1 Composite Spectrum":"(237.0875, 1766.97)(215.1033, 2789.78)(232.1323, 1229.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4","Frequency":"1","HMP ID":"HMDB00181","LMP ID":""},{"Metabolite":"Lecanoric acid","Annotations":"Lecanoric acid [ C16 H14 O7, overall=45.81, db=45.81, Lipid ID=LMPK13080001, CAS ID=480-56-8, KEGG ID=C02868, METLIN ID=41021 ]","CAS Number":"480-56-8","ChEBI ID":"","Compound Name":"Lecanoric acid","Ionization mode":"-","Mass":"382.0903","Retention Time":"0.945","Score":"45.81","KEGG ID":"C02868","MS1 Composite Spectrum":"(381.0825, 1738.33)(363.0729, 2259.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK13080001"},{"Metabolite":"Lentiginosine","Annotations":"Lentiginosine [ C8 H15 N O2, overall=61.21, db=61.21, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine","Ionization mode":"+","Mass":"157.1105","Retention Time":"1.204","Score":"61.21","KEGG ID":"C10155","MS1 Composite Spectrum":"(158.1178, 10983.75)(159.1178, 2060.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lentiginosine +0.974","Annotations":"Lentiginosine [ C8 H15 N O2, overall=37.54, db=37.54, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +0.974","Ionization mode":"+","Mass":"87.0679","Retention Time":"0.974","Score":"37.54","KEGG ID":"C10155","MS1 Composite Spectrum":"(88.0755, 1774.84)(175.1427, 2917.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lentiginosine +5.01","Annotations":"Lentiginosine [ C8 H15 N O2, overall=41.16, db=41.16, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +5.01","Ionization mode":"+","Mass":"157.1113","Retention Time":"5.01","Score":"41.16","KEGG ID":"C10155","MS1 Composite Spectrum":"(180.1006, 8801.85)(315.2284, 1937.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leontiformine","Annotations":"Leontiformine [ C15 H26 N2 O, overall=75.68, db=75.68, CAS ID=29073-26-5, KEGG ID=C10771, METLIN ID=68566 ]","CAS Number":"29073-26-5","ChEBI ID":"","Compound Name":"Leontiformine","Ionization mode":"+","Mass":"272.1849","Retention Time":"3.89","Score":"75.68","KEGG ID":"C10771","MS1 Composite Spectrum":"(273.1922, 7661.76)(274.2019, 1457.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leonuridine","Annotations":"Leonuridine [ C15 H24 O9, overall=46.38, db=46.38, CAS ID=50906-66-6, KEGG ID=C17011, METLIN ID=71500 ]","CAS Number":"50906-66-6","ChEBI ID":"","Compound Name":"Leonuridine","Ionization mode":"+","Mass":"365.1704","Retention Time":"1.619","Score":"46.38","KEGG ID":"C17011","MS1 Composite Spectrum":"(348.1679, 2143.49)(366.1765, 2555.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leonuridine +1.399","Annotations":"Leonuridine [ C15 H24 O9, overall=75.11, db=75.11, CAS ID=50906-66-6, KEGG ID=C17011, METLIN ID=71500 ]","CAS Number":"50906-66-6","ChEBI ID":"","Compound Name":"Leonuridine +1.399","Ionization mode":"+","Mass":"383.1789","Retention Time":"1.399","Score":"75.11","KEGG ID":"C17011","MS1 Composite Spectrum":"(366.1758, 11921.04)(367.1779, 2676.72)(368.1769, 1467.43)(384.1836, 1708.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leonurine","Annotations":"Leonurine [ C14 H21 N3 O5, overall=72.70, db=72.70, CAS ID=24697-74-3, KEGG ID=C16985, METLIN ID=71482 ]","CAS Number":"24697-74-3","ChEBI ID":"","Compound Name":"Leonurine","Ionization mode":"+","Mass":"311.1488","Retention Time":"3.156","Score":"72.7","KEGG ID":"C16985","MS1 Composite Spectrum":"(334.1413, 1386.35)(312.1558, 8488.21)(313.1553, 1808.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lepidissipyrone","Annotations":"Lepidissipyrone [ C24 H22 O7, overall=50.45, db=50.45, Lipid ID=LMPK12140212, METLIN ID=52701 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lepidissipyrone","Ionization mode":"-","Mass":"422.1388","Retention Time":"1.375","Score":"50.45","KEGG ID":"","MS1 Composite Spectrum":"(421.1316, 2463.04)(422.131, 1204.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140212"},{"Metabolite":"Lespedezaflavanone G","Annotations":"Lespedezaflavanone G [ C27 H32 O5, overall=67.14, db=67.14, Lipid ID=LMPK12140345, METLIN ID=52829 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lespedezaflavanone G","Ionization mode":"+","Mass":"458.2061","Retention Time":"5.635","Score":"67.14","KEGG ID":"","MS1 Composite Spectrum":"(459.2134, 3219.81)(460.2156, 1236.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140345"},{"Metabolite":"Letrozole","Annotations":"Letrozole [ C17 H11 N5, overall=75.56, db=75.56, KEGG ID=C08163, METLIN ID=43225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Letrozole","Ionization mode":"-","Mass":"331.1053","Retention Time":"5.631","Score":"75.56","KEGG ID":"C08163","MS1 Composite Spectrum":"(330.0981, 3037.27)(331.1096, 579.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Letrozole +4.735","Annotations":"Letrozole [ C17 H11 N5, overall=59.40, db=59.40, KEGG ID=C08163, METLIN ID=43225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Letrozole +4.735","Ionization mode":"+","Mass":"302.1287","Retention Time":"4.735","Score":"59.4","KEGG ID":"C08163","MS1 Composite Spectrum":"(303.1359, 4161.61)(304.1389, 1716.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala Glu","Annotations":"Leu Ala Glu [ C14 H25 N3 O6, overall=47.59, db=47.59, METLIN ID=20756 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala Glu","Ionization mode":"+","Mass":"331.1748","Retention Time":"3.494","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(354.1671, 1333.55)(332.1817, 5870.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala Glu +3.618","Annotations":"Leu Ala Glu [ C14 H25 N3 O6, overall=56.39, db=56.39, METLIN ID=20756 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala Glu +3.618","Ionization mode":"+","Mass":"331.1756","Retention Time":"3.618","Score":"56.39","KEGG ID":"","MS1 Composite Spectrum":"(354.1667, 1682.7)(332.1824, 7789.33)(333.1826, 2585.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala Glu +3.837","Annotations":"Leu Ala Glu [ C14 H25 N3 O6, overall=46.86, db=46.86, METLIN ID=20756 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala Glu +3.837","Ionization mode":"+","Mass":"331.1754","Retention Time":"3.837","Score":"46.86","KEGG ID":"","MS1 Composite Spectrum":"(354.1656, 2037.22)(332.1821, 4504.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala Glu +4.138","Annotations":"Leu Ala Glu [ C14 H25 N3 O6, overall=59.29, db=59.29, METLIN ID=20756 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala Glu +4.138","Ionization mode":"+","Mass":"331.1755","Retention Time":"4.138","Score":"59.29","KEGG ID":"","MS1 Composite Spectrum":"(332.1828, 4427.71)(333.1826, 1274.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala His","Annotations":"Leu Ala His [ C15 H25 N5 O4, overall=48.03, db=48.03, METLIN ID=16975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala His","Ionization mode":"+","Mass":"339.1891","Retention Time":"3.223","Score":"48.03","KEGG ID":"","MS1 Composite Spectrum":"(340.1964, 8030.01)(341.1928, 637.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala His +1.392","Annotations":"Leu Ala His [ C15 H25 N5 O4, overall=73.17, db=73.17, METLIN ID=16975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala His +1.392","Ionization mode":"+","Mass":"339.19","Retention Time":"1.392","Score":"73.17","KEGG ID":"","MS1 Composite Spectrum":"(362.1788, 2512.01)(357.2239, 8736.18)(358.2233, 1850.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala His +5.233","Annotations":"Leu Ala His [ C15 H25 N5 O4, overall=69.97, db=69.97, METLIN ID=16975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala His +5.233","Ionization mode":"+","Mass":"361.1708","Retention Time":"5.233","Score":"69.97","KEGG ID":"","MS1 Composite Spectrum":"(362.1781, 48255.81)(363.1816, 5964.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Arg Glu","Annotations":"Leu Arg Glu [ C17 H32 N6 O6, overall=47.23, db=47.23, METLIN ID=20727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Arg Glu","Ionization mode":"+","Mass":"208.1204","Retention Time":"3.07","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(209.1297, 2832.66)(417.246, 4104.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Asp","Annotations":"Leu Asp [ C10 H18 N2 O5, overall=85.00, db=85.00, METLIN ID=23753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp","Ionization mode":"+","Mass":"246.122","Retention Time":"2.486","Score":"85","KEGG ID":"","MS1 Composite Spectrum":"(229.1182, 5478.93)(247.1295, 12538.77)(248.1325, 1353.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Asp +1.625","Annotations":"Leu Asp [ C10 H18 N2 O5, overall=61.51, db=61.51, METLIN ID=23753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp +1.625","Ionization mode":"+","Mass":"224.1399","Retention Time":"1.625","Score":"61.51","KEGG ID":"","MS1 Composite Spectrum":"(247.1308, 5425.73)(248.1344, 2039.74)(249.1295, 3001.26)(225.145, 5139.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Asp +3.69","Annotations":"Leu Asp [ C10 H18 N2 O5, overall=72.76, db=72.76, METLIN ID=23753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp +3.69","Ionization mode":"+","Mass":"246.1211","Retention Time":"3.69","Score":"72.76","KEGG ID":"","MS1 Composite Spectrum":"(247.1284, 11381.15)(248.1331, 2115.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Asp +4.342","Annotations":"Leu Asp [ C10 H18 N2 O5, overall=50.57, db=50.57, METLIN ID=23753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp +4.342","Ionization mode":"+","Mass":"263.1492","Retention Time":"4.342","Score":"50.57","KEGG ID":"","MS1 Composite Spectrum":"(264.1565, 2869.9)(265.1553, 1227.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Asp Ala","Annotations":"Leu Asp Ala [ C13 H23 N3 O6, overall=47.39, db=47.39, METLIN ID=16914 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp Ala","Ionization mode":"+","Mass":"317.1583","Retention Time":"0.939","Score":"47.39","KEGG ID":"","MS1 Composite Spectrum":"(340.1461, 1133.59)(318.1657, 10256.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Glu Leu","Annotations":"Leu Glu Leu [ C17 H31 N3 O6, overall=64.10, db=64.10, METLIN ID=16629 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Glu Leu","Ionization mode":"+","Mass":"373.2208","Retention Time":"5.407","Score":"64.1","KEGG ID":"","MS1 Composite Spectrum":"(374.2281, 6428.23)(375.2296, 2016.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Glu Thr","Annotations":"Leu Glu Thr [ C15 H27 N3 O7, overall=48.57, db=48.57, METLIN ID=17851 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Glu Thr","Ionization mode":"+","Mass":"361.1871","Retention Time":"4.649","Score":"48.57","KEGG ID":"","MS1 Composite Spectrum":"(362.1944, 3189.76)(363.1969, 1951.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Gly","Annotations":"Leu Gly [ C8 H16 N2 O3, overall=49.24, db=49.24, METLIN ID=24012 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Gly","Ionization mode":"+","Mass":"210.1009","Retention Time":"1.033","Score":"49.24","KEGG ID":"","MS1 Composite Spectrum":"(211.1082, 7605.19)(212.1024, 3033.26)(421.2079, 2208.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu His Thr","Annotations":"Leu His Thr [ C16 H27 N5 O5, overall=73.86, db=73.86, METLIN ID=23028 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu His Thr","Ionization mode":"+","Mass":"391.1818","Retention Time":"5.554","Score":"73.86","KEGG ID":"","MS1 Composite Spectrum":"(392.189, 11340.83)(393.1935, 2773.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ile Asp","Annotations":"Leu Ile Asp [ C16 H29 N3 O6, overall=41.50, db=41.50, METLIN ID=18194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ile Asp","Ionization mode":"+","Mass":"359.2068","Retention Time":"3.713","Score":"41.5","KEGG ID":"","MS1 Composite Spectrum":"(382.1954, 2319.15)(360.2144, 5525.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ile Asp +3.936","Annotations":"Leu Ile Asp [ C16 H29 N3 O6, overall=46.52, db=46.52, METLIN ID=18194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ile Asp +3.936","Ionization mode":"+","Mass":"359.205","Retention Time":"3.936","Score":"46.52","KEGG ID":"","MS1 Composite Spectrum":"(382.1936, 1539.53)(360.2123, 4709.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ile Asp +4.666","Annotations":"Leu Ile Asp [ C16 H29 N3 O6, overall=51.81, db=51.81, METLIN ID=18194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ile Asp +4.666","Ionization mode":"+","Mass":"359.207","Retention Time":"4.666","Score":"51.81","KEGG ID":"","MS1 Composite Spectrum":"(360.2143, 4257.05)(361.2131, 1759.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ile Asp +4.758","Annotations":"Leu Ile Asp [ C16 H29 N3 O6, overall=77.09, db=77.09, METLIN ID=18194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ile Asp +4.758","Ionization mode":"+","Mass":"359.2056","Retention Time":"4.758","Score":"77.09","KEGG ID":"","MS1 Composite Spectrum":"(382.1972, 1514.25)(360.2127, 8513.66)(361.2142, 1993.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ile Asp -4.741","Annotations":"Leu Ile Asp [ C16 H29 N3 O6, overall=79.00, db=79.00, METLIN ID=18194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ile Asp -4.741","Ionization mode":"-","Mass":"359.2041","Retention Time":"4.741","Score":"79","KEGG ID":"","MS1 Composite Spectrum":"(358.1969, 5518.16)(359.1999, 948.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Lys Leu","Annotations":"Leu Lys Leu [ C18 H36 N4 O4, overall=82.94, db=82.94, METLIN ID=17642 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Lys Leu","Ionization mode":"+","Mass":"372.2731","Retention Time":"3.453","Score":"82.94","KEGG ID":"","MS1 Composite Spectrum":"(373.2803, 11798.78)(374.2839, 2731.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Lys Leu +3.628","Annotations":"Leu Lys Leu [ C18 H36 N4 O4, overall=84.55, db=84.55, METLIN ID=17642 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Lys Leu +3.628","Ionization mode":"+","Mass":"372.2739","Retention Time":"3.628","Score":"84.55","KEGG ID":"","MS1 Composite Spectrum":"(373.2811, 22270.09)(374.2843, 4983.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Phe Arg","Annotations":"Leu Phe Arg [ C21 H34 N6 O4, overall=71.66, db=71.66, METLIN ID=21273 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Phe Arg","Ionization mode":"-","Mass":"480.27","Retention Time":"6.642","Score":"71.66","KEGG ID":"","MS1 Composite Spectrum":"(479.2627, 8045.53)(480.2666, 2749.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Phe Arg -6.807","Annotations":"Leu Phe Arg [ C21 H34 N6 O4, overall=95.07, db=95.07, METLIN ID=21273 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Phe Arg -6.807","Ionization mode":"-","Mass":"480.2709","Retention Time":"6.807","Score":"95.07","KEGG ID":"","MS1 Composite Spectrum":"(959.536, 8816.54)(960.5399, 5121.41)(961.5425, 1785.69)(479.2636, 160940.52)(480.2666, 46843.49)(481.2694, 9055.04)(482.2713, 1266.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Phe Arg -7.286","Annotations":"Leu Phe Arg [ C21 H34 N6 O4, overall=94.90, db=94.90, METLIN ID=21273 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Phe Arg -7.286","Ionization mode":"-","Mass":"480.2709","Retention Time":"7.286","Score":"94.9","KEGG ID":"","MS1 Composite Spectrum":"(959.5362, 4907.19)(960.5405, 3046.71)(961.5419, 1321.55)(479.2636, 117209.64)(480.2667, 33937.25)(481.2696, 6694.11)(482.272, 988.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Pro Phe","Annotations":"Leu Pro Phe [ C20 H29 N3 O4, overall=65.21, db=65.21, METLIN ID=20555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Pro Phe","Ionization mode":"+","Mass":"375.2155","Retention Time":"4.966","Score":"65.21","KEGG ID":"","MS1 Composite Spectrum":"(376.2228, 3425.38)(377.2257, 1281.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ser Gln","Annotations":"Leu Ser Gln [ C14 H26 N4 O6, overall=46.89, db=46.89, METLIN ID=17652 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ser Gln","Ionization mode":"+","Mass":"346.1855","Retention Time":"3.664","Score":"46.89","KEGG ID":"","MS1 Composite Spectrum":"(369.1738, 1270.99)(347.193, 2558.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Thr Ala","Annotations":"Leu Thr Ala [ C13 H25 N3 O5, overall=79.34, db=79.34, METLIN ID=21113 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Thr Ala","Ionization mode":"-","Mass":"303.1783","Retention Time":"3.564","Score":"79.34","KEGG ID":"","MS1 Composite Spectrum":"(302.171, 5653.09)(303.1751, 1033.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Thr Ala -3.71","Annotations":"Leu Thr Ala [ C13 H25 N3 O5, overall=84.22, db=84.22, METLIN ID=21113 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Thr Ala -3.71","Ionization mode":"-","Mass":"303.1787","Retention Time":"3.71","Score":"84.22","KEGG ID":"","MS1 Composite Spectrum":"(302.1715, 6691.2)(303.1751, 926.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Thr Pro","Annotations":"Leu Thr Pro [ C15 H27 N3 O5, overall=52.76, db=52.76, METLIN ID=22472 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Thr Pro","Ionization mode":"+","Mass":"329.1951","Retention Time":"4.496","Score":"52.76","KEGG ID":"","MS1 Composite Spectrum":"(330.2024, 4012.08)(331.2014, 1318.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Thr Thr","Annotations":"Leu Thr Thr [ C14 H27 N3 O6, overall=38.19, db=38.19, METLIN ID=20061 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Thr Thr","Ionization mode":"+","Mass":"333.1885","Retention Time":"3.527","Score":"38.19","KEGG ID":"","MS1 Composite Spectrum":"(334.1958, 5574.2)(335.1916, 1524.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Thr Thr +3.661","Annotations":"Leu Thr Thr [ C14 H27 N3 O6, overall=46.94, db=46.94, METLIN ID=20061 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Thr Thr +3.661","Ionization mode":"+","Mass":"333.1897","Retention Time":"3.661","Score":"46.94","KEGG ID":"","MS1 Composite Spectrum":"(356.1796, 1971.9)(334.1968, 4760.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Thr Thr -3.521","Annotations":"Leu Thr Thr [ C14 H27 N3 O6, overall=64.28, db=64.28, METLIN ID=20061 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Thr Thr -3.521","Ionization mode":"-","Mass":"333.1889","Retention Time":"3.521","Score":"64.28","KEGG ID":"","MS1 Composite Spectrum":"(332.1816, 2670.43)(333.1835, 701.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Thr Trp","Annotations":"Leu Thr Trp [ C21 H30 N4 O5, overall=72.86, db=72.86, METLIN ID=23609 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Thr Trp","Ionization mode":"+","Mass":"440.2018","Retention Time":"7.806","Score":"72.86","KEGG ID":"","MS1 Composite Spectrum":"(441.209, 4223.18)(442.2167, 1047.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Val Gly +4.696","Annotations":"Leu Val Gly [ C13 H25 N3 O4, overall=78.94, db=78.94, METLIN ID=18078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Val Gly +4.696","Ionization mode":"+","Mass":"287.1848","Retention Time":"4.696","Score":"78.94","KEGG ID":"","MS1 Composite Spectrum":"(310.1739, 1769.51)(288.1922, 5156.59)(289.1946, 1080.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Val Gly +4.781","Annotations":"Leu Val Gly [ C13 H25 N3 O4, overall=47.57, db=47.57, METLIN ID=18078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Val Gly +4.781","Ionization mode":"+","Mass":"287.1847","Retention Time":"4.781","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(310.1746, 1281.82)(288.1919, 3778.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Val Gly -3.652","Annotations":"Leu Val Gly [ C13 H25 N3 O4, overall=39.98, db=39.98, METLIN ID=18078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Val Gly -3.652","Ionization mode":"-","Mass":"287.183","Retention Time":"3.652","Score":"39.98","KEGG ID":"","MS1 Composite Spectrum":"(286.1758, 1307.52)(332.1812, 3695.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Val His","Annotations":"Leu Val His [ C17 H29 N5 O4, overall=75.07, db=75.07, METLIN ID=21765 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Val His","Ionization mode":"+","Mass":"367.2219","Retention Time":"3.287","Score":"75.07","KEGG ID":"","MS1 Composite Spectrum":"(368.2291, 8652.38)(369.2297, 2187.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside]","Annotations":"Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] [ C49 H40 O29, overall=63.50, db=63.50, Lipid ID=LMPK12020208, METLIN ID=47424 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside]","Ionization mode":"-","Mass":"1152.1908","Retention Time":"0.893","Score":"63.5","KEGG ID":"","MS1 Composite Spectrum":"(1151.1835, 1950.79)(1152.1837, 2353.93)(1153.1895, 1733.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H40 O29","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020208"},{"Metabolite":"Leucomethylene blue (Reduced Methylene Blue)","Annotations":"Leucomethylene blue (Reduced Methylene Blue) [ C16 H19 N3 S, overall=55.45, db=55.45, CAS ID=613-11-6, KEGG ID=C05721, METLIN ID=1223 ]","CAS Number":"613-11-6","ChEBI ID":"","Compound Name":"Leucomethylene blue (Reduced Methylene Blue)","Ionization mode":"+","Mass":"302.1533","Retention Time":"5.334","Score":"55.45","KEGG ID":"C05721","MS1 Composite Spectrum":"(303.1606, 5860.73)(304.1709, 1286.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leucomethylene blue (Reduced Methylene Blue) +5.768","Annotations":"Leucomethylene blue (Reduced Methylene Blue) [ C16 H19 N3 S, overall=64.30, db=64.30, CAS ID=613-11-6, KEGG ID=C05721, METLIN ID=1223 ]","CAS Number":"613-11-6","ChEBI ID":"","Compound Name":"Leucomethylene blue (Reduced Methylene Blue) +5.768","Ionization mode":"+","Mass":"302.1546","Retention Time":"5.768","Score":"64.3","KEGG ID":"C05721","MS1 Composite Spectrum":"(303.1618, 33324.16)(304.1664, 6062.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leucomycin A3","Annotations":"Leucomycin A3 [ C42 H69 N O15, overall=21.91, db=21.91, CAS ID=16846-24-5, KEGG ID=C12662, METLIN ID=69466 ]","CAS Number":"16846-24-5","ChEBI ID":"","Compound Name":"Leucomycin A3","Ionization mode":"-","Mass":"413.7287","Retention Time":"0.886","Score":"21.91","KEGG ID":"C12662","MS1 Composite Spectrum":"(826.4536, 2797.4)(412.7194, 2511.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H69 N O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leucomycin A5","Annotations":"Leucomycin A5 [ C39 H65 N O14, overall=32.80, db=32.80, CAS ID=18361-45-0, KEGG ID=C14058, METLIN ID=69772 ]","CAS Number":"18361-45-0","ChEBI ID":"","Compound Name":"Leucomycin A5","Ionization mode":"-","Mass":"771.4349","Retention Time":"0.891","Score":"32.8","KEGG ID":"C14058","MS1 Composite Spectrum":"(770.4246, 2512.09)(830.4505, 5087.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H65 N O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leucomycin A7","Annotations":"Leucomycin A7 [ C38 H63 N O14, overall=57.94, db=57.94, CAS ID=18361-47-2, KEGG ID=C14060, METLIN ID=69774 ]","CAS Number":"18361-47-2","ChEBI ID":"","Compound Name":"Leucomycin A7","Ionization mode":"-","Mass":"803.4354","Retention Time":"0.889","Score":"57.94","KEGG ID":"C14060","MS1 Composite Spectrum":"(802.4282, 7668.65)(803.429, 5484.6)(804.4277, 7297.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H63 N O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leucyl-leucine -4.849","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=85.23, db=85.23, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ]","CAS Number":"2883-36-5","ChEBI ID":"","Compound Name":"Leucyl-leucine -4.849","Ionization mode":"-","Mass":"244.1783","Retention Time":"4.849","Score":"85.23","KEGG ID":"C11332","MS1 Composite Spectrum":"(243.171, 14102.27)(244.1746, 2226.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene D4 methyl ester","Annotations":"Leukotriene D4 methyl ester [ C26 H42 N2 O6 S, overall=59.76, db=59.76, METLIN ID=45049 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leukotriene D4 methyl ester","Ionization mode":"-","Mass":"570.2985","Retention Time":"4.408","Score":"59.76","KEGG ID":"","MS1 Composite Spectrum":"(569.2913, 2106.75)(570.2957, 819.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene E3 -6.533","Annotations":"Leukotriene E3 [ C23 H39 N O5 S, overall=57.66, db=57.66, CAS ID=79494-05-6, METLIN ID=58122, HMP ID=HMDB02355 ]","CAS Number":"79494-05-6","ChEBI ID":"","Compound Name":"Leukotriene E3 -6.533","Ionization mode":"-","Mass":"501.274","Retention Time":"6.533","Score":"57.66","KEGG ID":"","MS1 Composite Spectrum":"(500.2667, 2890.6)(501.2715, 1044.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H39 N O5 S","Frequency":"1","HMP ID":"HMDB02355","LMP ID":""},{"Metabolite":"Leukotriene E4 methyl ester","Annotations":"Leukotriene E4 methyl ester [ C24 H39 N O5 S, overall=73.40, db=73.40, METLIN ID=45050 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leukotriene E4 methyl ester","Ionization mode":"+","Mass":"470.2781","Retention Time":"7.497","Score":"73.4","KEGG ID":"","MS1 Composite Spectrum":"(471.2854, 34650.83)(472.288, 10206.88)(473.2918, 2094.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene E4 methyl ester +7.804","Annotations":"Leukotriene E4 methyl ester [ C24 H39 N O5 S, overall=76.33, db=76.33, METLIN ID=45050 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leukotriene E4 methyl ester +7.804","Ionization mode":"+","Mass":"470.2785","Retention Time":"7.804","Score":"76.33","KEGG ID":"","MS1 Composite Spectrum":"(471.2857, 21467.06)(472.2888, 6729.32)(473.2904, 1310.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene F4 -9.102","Annotations":"Leukotriene F4 [ C28 H44 N2 O8 S, overall=66.66, db=66.66, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ]","CAS Number":"83851-42-7","ChEBI ID":"","Compound Name":"Leukotriene F4 -9.102","Ionization mode":"-","Mass":"628.3013","Retention Time":"9.102","Score":"66.66","KEGG ID":"C06462","MS1 Composite Spectrum":"(627.294, 6394.15)(628.2975, 2096.53)(629.2961, 3671.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N2 O8 S","Frequency":"1","HMP ID":"HMDB06465","LMP ID":"LMFA03020009"},{"Metabolite":"Leukotriene F4 -9.199","Annotations":"Leukotriene F4 [ C28 H44 N2 O8 S, overall=67.60, db=67.60, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ]","CAS Number":"83851-42-7","ChEBI ID":"","Compound Name":"Leukotriene F4 -9.199","Ionization mode":"-","Mass":"628.3012","Retention Time":"9.199","Score":"67.6","KEGG ID":"C06462","MS1 Composite Spectrum":"(627.2939, 19460.6)(628.2973, 7947.65)(629.2971, 12514.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N2 O8 S","Frequency":"1","HMP ID":"HMDB06465","LMP ID":"LMFA03020009"},{"Metabolite":"Leuprolide","Annotations":"Leuprolide [ C59 H84 N16 O12, overall=52.25, db=52.25, CAS ID=74381-53-6, KEGG ID=C08189, METLIN ID=571 ]","CAS Number":"74381-53-6","ChEBI ID":"","Compound Name":"Leuprolide","Ionization mode":"-","Mass":"1208.6514","Retention Time":"6.938","Score":"52.25","KEGG ID":"C08189","MS1 Composite Spectrum":"(1207.6421, 3075.14)(1208.6442, 2513.71)(1253.6566, 936.13)(1254.654, 677.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C59 H84 N16 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leuprolide -9.186","Annotations":"Leuprolide [ C59 H84 N16 O12, overall=60.13, db=60.13, CAS ID=74381-53-6, KEGG ID=C08189, METLIN ID=571 ]","CAS Number":"74381-53-6","ChEBI ID":"","Compound Name":"Leuprolide -9.186","Ionization mode":"-","Mass":"1208.6447","Retention Time":"9.186","Score":"60.13","KEGG ID":"C08189","MS1 Composite Spectrum":"(1207.6375, 1973.2)(1208.6416, 1071.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C59 H84 N16 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Levetiracetam +1.071","Annotations":"Levetiracetam [ C8 H14 N2 O2, overall=47.47, db=47.47, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ]","CAS Number":"102767-28-2","ChEBI ID":"","Compound Name":"Levetiracetam +1.071","Ionization mode":"+","Mass":"170.1054","Retention Time":"1.071","Score":"47.47","KEGG ID":"C07841","MS1 Composite Spectrum":"(188.1387, 2413.5)(341.2185, 5719.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Levetiracetam +3.52","Annotations":"Levetiracetam [ C8 H14 N2 O2, overall=47.62, db=47.62, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ]","CAS Number":"102767-28-2","ChEBI ID":"","Compound Name":"Levetiracetam +3.52","Ionization mode":"+","Mass":"170.1056","Retention Time":"3.52","Score":"47.62","KEGG ID":"C07841","MS1 Composite Spectrum":"(171.1128, 5110.99)(188.1396, 4042.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Levoamine (Chloramphenicol D base) -3.223","Annotations":"Levoamine (Chloramphenicol D base) [ C9 H12 N2 O4, overall=47.56, db=47.56, CAS ID=716-61-0, METLIN ID=639 ]","CAS Number":"716-61-0","ChEBI ID":"","Compound Name":"Levoamine (Chloramphenicol D base) -3.223","Ionization mode":"-","Mass":"212.0791","Retention Time":"3.223","Score":"47.56","KEGG ID":"","MS1 Composite Spectrum":"(211.0692, 1110.68)(257.0778, 2735.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Levofloxacin","Annotations":"Levofloxacin [ C18 H20 F N3 O4, overall=36.93, db=36.93, CAS ID=100986-85-4, KEGG ID=C07660, METLIN ID=58066, HMP ID=HMDB01929 ]","CAS Number":"100986-85-4","ChEBI ID":"","Compound Name":"Levofloxacin","Ionization mode":"+","Mass":"361.1407","Retention Time":"1.64","Score":"36.93","KEGG ID":"C07660","MS1 Composite Spectrum":"(384.1304, 4430.95)(362.1475, 4839.12)(363.153, 2167.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 F N3 O4","Frequency":"1","HMP ID":"HMDB01929","LMP ID":""},{"Metabolite":"Levofuraltadone +1.186","Annotations":"Levofuraltadone [ C13 H16 N4 O6, overall=80.08, db=80.08, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ]","CAS Number":"3795-88-8","ChEBI ID":"","Compound Name":"Levofuraltadone +1.186","Ionization mode":"+","Mass":"324.1061","Retention Time":"1.186","Score":"80.08","KEGG ID":"C19267","MS1 Composite Spectrum":"(347.0951, 26712.14)(348.0986, 4959.99)(342.1405, 7761.03)(343.1454, 1650.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Levofuraltadone +1.618","Annotations":"Levofuraltadone [ C13 H16 N4 O6, overall=65.74, db=65.74, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ]","CAS Number":"3795-88-8","ChEBI ID":"","Compound Name":"Levofuraltadone +1.618","Ionization mode":"+","Mass":"324.1062","Retention Time":"1.618","Score":"65.74","KEGG ID":"C19267","MS1 Composite Spectrum":"(347.0955, 5918.11)(348.0982, 1636.45)(671.2005, 1611.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lewis a trisaccharide","Annotations":"Lewis a trisaccharide [ C20 H35 N O15, overall=65.55, db=65.55, CAS ID=56570-03-7, METLIN ID=58471, HMP ID=HMDB06582 ]","CAS Number":"56570-03-7","ChEBI ID":"","Compound Name":"Lewis a trisaccharide","Ionization mode":"-","Mass":"529.1987","Retention Time":"1.39","Score":"65.55","KEGG ID":"","MS1 Composite Spectrum":"(528.1915, 3051.56)(529.1921, 677.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H35 N O15","Frequency":"1","HMP ID":"HMDB06582","LMP ID":""},{"Metabolite":"Lewis a trisaccharide -1.616","Annotations":"Lewis a trisaccharide [ C20 H35 N O15, overall=64.43, db=64.43, CAS ID=56570-03-7, METLIN ID=58471, HMP ID=HMDB06582 ]","CAS Number":"56570-03-7","ChEBI ID":"","Compound Name":"Lewis a trisaccharide -1.616","Ionization mode":"-","Mass":"589.2199","Retention Time":"1.616","Score":"64.43","KEGG ID":"","MS1 Composite Spectrum":"(588.2126, 4141.85)(589.2144, 1177.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H35 N O15","Frequency":"1","HMP ID":"HMDB06582","LMP ID":""},{"Metabolite":"L-Histidine +1.503","Annotations":"L-Histidine [ C6 H9 N3 O2, overall=81.86, db=81.86, CAS ID=71-00-1, KEGG ID=C00135, METLIN ID=21, HMP ID=HMDB00177 ]","CAS Number":"71-00-1","ChEBI ID":"","Compound Name":"L-Histidine +1.503","Ionization mode":"+","Mass":"155.0699","Retention Time":"1.503","Score":"81.86","KEGG ID":"C00135","MS1 Composite Spectrum":"(156.0772, 25850.08)(157.0806, 2734.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O2","Frequency":"1","HMP ID":"HMDB00177","LMP ID":""},{"Metabolite":"L-Histidinol -1.356","Annotations":"L-Histidinol [ C6 H11 N3 O, overall=87.34, db=87.34, CAS ID=, KEGG ID=C00860, METLIN ID=63491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Histidinol -1.356","Ionization mode":"-","Mass":"141.0901","Retention Time":"1.356","Score":"87.34","KEGG ID":"C00860","MS1 Composite Spectrum":"(140.0828, 13998.08)(141.0858, 950.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +1.177","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=82.42, db=82.42, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +1.177","Ionization mode":"+","Mass":"195.0904","Retention Time":"1.177","Score":"82.42","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0977, 48596.46)(197.1007, 6574.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +2.433","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=45.37, db=45.37, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +2.433","Ionization mode":"+","Mass":"195.0909","Retention Time":"2.433","Score":"45.37","KEGG ID":"C18622","MS1 Composite Spectrum":"(218.0816, 1527.33)(196.0975, 3087.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +3.38","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=75.15, db=75.15, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +3.38","Ionization mode":"+","Mass":"195.0908","Retention Time":"3.38","Score":"75.15","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0981, 7376.52)(197.0964, 854.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +4.17","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=79.38, db=79.38, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +4.17","Ionization mode":"+","Mass":"195.0903","Retention Time":"4.17","Score":"79.38","KEGG ID":"C18622","MS1 Composite Spectrum":"(218.0806, 3126.35)(196.0975, 37202.62)(197.0993, 5541.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine -4.158","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=86.82, db=86.82, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine -4.158","Ionization mode":"-","Mass":"195.0893","Retention Time":"4.158","Score":"86.82","KEGG ID":"C18622","MS1 Composite Spectrum":"(194.082, 7883.59)(195.0855, 823.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Licarin A","Annotations":"Licarin A [ C20 H22 O4, overall=44.98, db=44.98, CAS ID=51020-86-1, KEGG ID=C10650, METLIN ID=68464 ]","CAS Number":"51020-86-1","ChEBI ID":"","Compound Name":"Licarin A","Ionization mode":"+","Mass":"326.1522","Retention Time":"1.403","Score":"44.98","KEGG ID":"C10650","MS1 Composite Spectrum":"(327.16, 4586.07)(344.1852, 3343.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Licorice glycoside D2","Annotations":"Licorice glycoside D2 [ C35 H36 O15, overall=67.04, db=67.04, Lipid ID=LMPK12140029, METLIN ID=52519 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Licorice glycoside D2","Ionization mode":"-","Mass":"696.2039","Retention Time":"6.9","Score":"67.04","KEGG ID":"","MS1 Composite Spectrum":"(695.1967, 2653.25)(696.2002, 1061.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H36 O15","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140029"},{"Metabolite":"Licoricidin","Annotations":"Licoricidin [ C26 H32 O5, overall=75.07, db=75.07, CAS ID=30508-27-1, KEGG ID=C16986, METLIN ID=71483 ]","CAS Number":"30508-27-1","ChEBI ID":"","Compound Name":"Licoricidin","Ionization mode":"+","Mass":"446.2052","Retention Time":"3.426","Score":"75.07","KEGG ID":"C16986","MS1 Composite Spectrum":"(447.2125, 15808.94)(448.2164, 4626.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Iditol","Annotations":"L-Iditol [ C6 H14 O6, overall=31.86, db=31.86, CAS ID=488-45-9, KEGG ID=C01507, METLIN ID=62390, HMP ID=HMDB11632 ]","CAS Number":"488-45-9","ChEBI ID":"","Compound Name":"L-Iditol","Ionization mode":"+","Mass":"160.0958","Retention Time":"1.397","Score":"31.86","KEGG ID":"C01507","MS1 Composite Spectrum":"(183.0844, 5333.14)(343.1824, 4135.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O6","Frequency":"1","HMP ID":"HMDB11632","LMP ID":""},{"Metabolite":"L-Iditol +1.397","Annotations":"L-Iditol [ C6 H14 O6, overall=45.69, db=45.69, CAS ID=488-45-9, KEGG ID=C01507, METLIN ID=62390, HMP ID=HMDB11632 ]","CAS Number":"488-45-9","ChEBI ID":"","Compound Name":"L-Iditol +1.397","Ionization mode":"+","Mass":"182.0785","Retention Time":"1.397","Score":"45.69","KEGG ID":"C01507","MS1 Composite Spectrum":"(183.0857, 4459.68)(382.1939, 2112.06)(365.1612, 2011.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O6","Frequency":"1","HMP ID":"HMDB11632","LMP ID":""},{"Metabolite":"Limonene-1,2-epoxide +10.128","Annotations":"Limonene-1,2-epoxide [ C10 H16 O, overall=46.13, db=46.13, CAS ID=1195-92-2, KEGG ID=C07271, METLIN ID=41092 ]","CAS Number":"1195-92-2","ChEBI ID":"","Compound Name":"Limonene-1,2-epoxide +10.128","Ionization mode":"+","Mass":"130.1385","Retention Time":"10.128","Score":"46.13","KEGG ID":"C07271","MS1 Composite Spectrum":"(153.1279, 4871.21)(283.2637, 1389.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Limonoate","Annotations":"Limonoate [ C26 H34 O10, overall=65.05, db=65.05, KEGG ID=C01593, METLIN ID=65618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Limonoate","Ionization mode":"+","Mass":"506.2122","Retention Time":"5.386","Score":"65.05","KEGG ID":"C01593","MS1 Composite Spectrum":"(507.2195, 9341.15)(508.2234, 2547.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lincomycin","Annotations":"Lincomycin [ C18 H34 N2 O6 S, overall=42.91, db=42.91, CAS ID=154-21-2, KEGG ID=C06812, METLIN ID=43230 ]","CAS Number":"154-21-2","ChEBI ID":"","Compound Name":"Lincomycin","Ionization mode":"+","Mass":"406.2108","Retention Time":"6.629","Score":"42.91","KEGG ID":"C06812","MS1 Composite Spectrum":"(429.2016, 1897.24)(407.2166, 1479.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lincomycin +4.924","Annotations":"Lincomycin [ C18 H34 N2 O6 S, overall=83.45, db=83.45, CAS ID=154-21-2, KEGG ID=C06812, METLIN ID=43230 ]","CAS Number":"154-21-2","ChEBI ID":"","Compound Name":"Lincomycin +4.924","Ionization mode":"+","Mass":"428.1979","Retention Time":"4.924","Score":"83.45","KEGG ID":"C06812","MS1 Composite Spectrum":"(429.2052, 15705.35)(430.2082, 4070.92)(431.2053, 1767.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lindenenone","Annotations":"Lindenenone [ C15 H16 O2, overall=18.97, db=18.97, KEGG ID=C17424, METLIN ID=71680 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lindenenone","Ionization mode":"+","Mass":"228.1175","Retention Time":"1.706","Score":"18.97","KEGG ID":"C17424","MS1 Composite Spectrum":"(251.1059, 1583.2)(246.152, 2536.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lindenenone +1.189","Annotations":"Lindenenone [ C15 H16 O2, overall=35.82, db=35.82, KEGG ID=C17424, METLIN ID=71680 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lindenenone +1.189","Ionization mode":"+","Mass":"228.1177","Retention Time":"1.189","Score":"35.82","KEGG ID":"C17424","MS1 Composite Spectrum":"(251.106, 2377.84)(229.1261, 1757.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lindenenone +3.525","Annotations":"Lindenenone [ C15 H16 O2, overall=78.26, db=78.26, KEGG ID=C17424, METLIN ID=71680 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lindenenone +3.525","Ionization mode":"+","Mass":"228.1138","Retention Time":"3.525","Score":"78.26","KEGG ID":"C17424","MS1 Composite Spectrum":"(251.1028, 1147.49)(246.1477, 14103.66)(247.1499, 2353.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Linezolid","Annotations":"Linezolid [ C16 H20 F N3 O4, overall=40.56, db=40.56, CAS ID=165800-03-3, KEGG ID=C08146, METLIN ID=66834 ]","CAS Number":"165800-03-3","ChEBI ID":"","Compound Name":"Linezolid","Ionization mode":"+","Mass":"354.1723","Retention Time":"3.181","Score":"40.56","KEGG ID":"C08146","MS1 Composite Spectrum":"(355.1796, 7133.63)(356.1845, 2839.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 F N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Linoleamide +8.644","Annotations":"Linoleamide [ C18 H33 N O, overall=85.98, db=85.98, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Linoleamide +8.644","Ionization mode":"+","Mass":"296.283","Retention Time":"8.644","Score":"85.98","KEGG ID":"","MS1 Composite Spectrum":"(297.2902, 18228.79)(298.2934, 3918.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O","Frequency":"1","HMP ID":"","LMP ID":"LMFA08010008"},{"Metabolite":"Linoleic Acid-biotin","Annotations":"Linoleic Acid-biotin [ C28 H48 N4 O3 S, overall=43.97, db=43.97, METLIN ID=45286 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Linoleic Acid-biotin","Ionization mode":"+","Mass":"520.3441","Retention Time":"8.404","Score":"43.97","KEGG ID":"","MS1 Composite Spectrum":"(543.3344, 1441.13)(521.3506, 1490.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Linopirdine","Annotations":"Linopirdine [ C26 H21 N3 O, overall=35.59, db=35.59, CAS ID=105431-72-9, KEGG ID=C13780, METLIN ID=69701 ]","CAS Number":"105431-72-9","ChEBI ID":"","Compound Name":"Linopirdine","Ionization mode":"+","Mass":"391.1709","Retention Time":"1.405","Score":"35.59","KEGG ID":"C13780","MS1 Composite Spectrum":"(414.1604, 2520.07)(392.178, 2990.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H21 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Liquiritigenin 7-apiofuranoside-4'-glucoside","Annotations":"Liquiritigenin 7-apiofuranoside-4'-glucoside [ C26 H30 O13, overall=70.52, db=70.52, Lipid ID=LMPK12140024, METLIN ID=52514 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Liquiritigenin 7-apiofuranoside-4'-glucoside","Ionization mode":"+","Mass":"550.1731","Retention Time":"5.408","Score":"70.52","KEGG ID":"","MS1 Composite Spectrum":"(551.1804, 31292.96)(552.1841, 8669.09)(553.1829, 2864.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H30 O13","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140024"},{"Metabolite":"Lisinopril","Annotations":"Lisinopril [ C21 H31 N3 O5, overall=99.47, db=99.47, CAS ID=76547-98-3, KEGG ID=C07077, METLIN ID=1009 ]","CAS Number":"76547-98-3","ChEBI ID":"","Compound Name":"Lisinopril","Ionization mode":"+","Mass":"405.2267","Retention Time":"4.459","Score":"99.47","KEGG ID":"C07077","MS1 Composite Spectrum":"(406.234, 694250.2)(407.237, 176869.98)(408.2395, 27748.18)(409.2415, 2931.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lisinopril -4.448","Annotations":"Lisinopril [ C21 H31 N3 O5, overall=95.50, db=95.50, CAS ID=76547-98-3, KEGG ID=C07077, METLIN ID=1009 ]","CAS Number":"76547-98-3","ChEBI ID":"","Compound Name":"Lisinopril -4.448","Ionization mode":"-","Mass":"405.225","Retention Time":"4.448","Score":"95.5","KEGG ID":"C07077","MS1 Composite Spectrum":"(404.2178, 91610.58)(405.221, 23513.14)(406.2238, 3779.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=70.69, db=70.69, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline","Ionization mode":"+","Mass":"228.148","Retention Time":"1.25","Score":"70.69","KEGG ID":"","MS1 Composite Spectrum":"(229.1553, 14072.43)(230.1561, 2778.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"1","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +1.089","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=96.55, db=96.55, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +1.089","Ionization mode":"+","Mass":"228.1483","Retention Time":"1.089","Score":"96.55","KEGG ID":"","MS1 Composite Spectrum":"(229.1559, 1478.6)(246.1821, 656206.1)(247.1851, 89798.75)(248.1872, 10038.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"1","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +3.361","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=50.59, db=50.59, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +3.361","Ionization mode":"+","Mass":"228.148","Retention Time":"3.361","Score":"50.59","KEGG ID":"","MS1 Composite Spectrum":"(229.1553, 6209.18)(230.1533, 1919.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"1","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline -3.956","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=72.16, db=72.16, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline -3.956","Ionization mode":"-","Mass":"228.1468","Retention Time":"3.956","Score":"72.16","KEGG ID":"","MS1 Composite Spectrum":"(227.1396, 3911.67)(228.1431, 835.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"1","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"Lithocholate 3-O-glucuronide -7.57","Annotations":"Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=62.36, db=62.36, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ]","CAS Number":"75239-91-7","ChEBI ID":"","Compound Name":"Lithocholate 3-O-glucuronide -7.57","Ionization mode":"-","Mass":"612.3495","Retention Time":"7.57","Score":"62.36","KEGG ID":"C03033","MS1 Composite Spectrum":"(611.3422, 4657.22)(612.347, 2165.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O9","Frequency":"1","HMP ID":"HMDB02513","LMP ID":""},{"Metabolite":"lithocholic acid sulfate +5.831","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=54.49, db=54.49, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ]","CAS Number":"34669-57-3","ChEBI ID":"","Compound Name":"lithocholic acid sulfate +5.831","Ionization mode":"+","Mass":"473.2841","Retention Time":"5.831","Score":"54.49","KEGG ID":"","MS1 Composite Spectrum":"(474.2913, 7674.38)(475.2939, 1561.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"1","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"L-Methionine","Annotations":"L-Methionine [ C5 H11 N O2 S, overall=45.00, db=45.00, CAS ID=63-68-3, KEGG ID=C00073, METLIN ID=26, HMP ID=HMDB00696 ]","CAS Number":"63-68-3","ChEBI ID":"","Compound Name":"L-Methionine","Ionization mode":"+","Mass":"166.0763","Retention Time":"1.403","Score":"45","KEGG ID":"C00073","MS1 Composite Spectrum":"(167.0842, 7643.92)(333.1571, 3534.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2 S","Frequency":"1","HMP ID":"HMDB00696","LMP ID":""},{"Metabolite":"L-NIO +3.135","Annotations":"L-NIO [ C7 H15 N3 O2, overall=85.46, db=85.46, CAS ID=36889-13-1, METLIN ID=62971 ]","CAS Number":"36889-13-1","ChEBI ID":"","Compound Name":"L-NIO +3.135","Ionization mode":"+","Mass":"173.1169","Retention Time":"3.135","Score":"85.46","KEGG ID":"","MS1 Composite Spectrum":"(174.1242, 20241.09)(175.1262, 2031.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lochnerinine +6.828","Annotations":"Lochnerinine [ C22 H26 N2 O4, overall=45.34, db=45.34, CAS ID=, KEGG ID=C11812, METLIN ID=64319 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lochnerinine +6.828","Ionization mode":"+","Mass":"399.2166","Retention Time":"6.828","Score":"45.34","KEGG ID":"C11812","MS1 Composite Spectrum":"(400.224, 5621.96)(799.4383, 1097.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Loganic Acid","Annotations":"Loganic Acid [ C16 H24 O10, overall=46.83, db=46.83, CAS ID=22255-40-9, METLIN ID=44647 ]","CAS Number":"22255-40-9","ChEBI ID":"","Compound Name":"Loganic Acid","Ionization mode":"+","Mass":"376.137","Retention Time":"3.33","Score":"46.83","KEGG ID":"","MS1 Composite Spectrum":"(399.1267, 1725.7)(394.1705, 1420.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-O-Methylthreonine +1.169","Annotations":"L-O-Methylthreonine [ C5 H11 N O3, overall=47.28, db=47.28, CAS ID=88642-93-7, METLIN ID=44769 ]","CAS Number":"88642-93-7","ChEBI ID":"","Compound Name":"L-O-Methylthreonine +1.169","Ionization mode":"+","Mass":"133.0744","Retention Time":"1.169","Score":"47.28","KEGG ID":"","MS1 Composite Spectrum":"(156.064, 1788.92)(134.0814, 2310.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lomustine","Annotations":"Lomustine [ C9 H16 Cl N3 O2, overall=44.11, db=44.11, CAS ID=13010-47-4, KEGG ID=C07079, METLIN ID=66570 ]","CAS Number":"13010-47-4","ChEBI ID":"","Compound Name":"Lomustine","Ionization mode":"+","Mass":"233.0934","Retention Time":"3.306","Score":"44.11","KEGG ID":"C07079","MS1 Composite Spectrum":"(256.0823, 2016.8)(467.1944, 2727.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 Cl N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lomustine +1.35","Annotations":"Lomustine [ C9 H16 Cl N3 O2, overall=33.26, db=33.26, CAS ID=13010-47-4, KEGG ID=C07079, METLIN ID=66570 ]","CAS Number":"13010-47-4","ChEBI ID":"","Compound Name":"Lomustine +1.35","Ionization mode":"+","Mass":"233.0921","Retention Time":"1.35","Score":"33.26","KEGG ID":"C07079","MS1 Composite Spectrum":"(256.0835, 1444.53)(234.0984, 3161.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 Cl N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lonchocarpenin -7.762","Annotations":"Lonchocarpenin [ C27 H28 O6, overall=81.41, db=81.41, Lipid ID=LMPK12160024, KEGG ID=C10491, METLIN ID=53200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lonchocarpenin -7.762","Ionization mode":"-","Mass":"508.2107","Retention Time":"7.762","Score":"81.41","KEGG ID":"C10491","MS1 Composite Spectrum":"(507.2034, 7526.6)(508.2071, 1598.96)(509.2109, 583.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12160024"},{"Metabolite":"Loperamide","Annotations":"Loperamide [ C29 H33 Cl N2 O2, overall=24.71, db=24.71, CAS ID=53179-11-6, KEGG ID=C07080, METLIN ID=1016, HMP ID=HMDB04999 ]","CAS Number":"53179-11-6","ChEBI ID":"","Compound Name":"Loperamide","Ionization mode":"-","Mass":"476.2191","Retention Time":"8.572","Score":"24.71","KEGG ID":"C07080","MS1 Composite Spectrum":"(475.212, 2477.09)(521.217, 1020.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H33 Cl N2 O2","Frequency":"1","HMP ID":"HMDB04999","LMP ID":""},{"Metabolite":"Lophophorine +1.123","Annotations":"Lophophorine [ C13 H17 N O3, overall=74.08, db=74.08, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine +1.123","Ionization mode":"+","Mass":"257.1018","Retention Time":"1.123","Score":"74.08","KEGG ID":"C09573","MS1 Composite Spectrum":"(258.1091, 10234.13)(259.1138, 2099.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lophophorine +1.396","Annotations":"Lophophorine [ C13 H17 N O3, overall=26.59, db=26.59, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine +1.396","Ionization mode":"+","Mass":"126.0756","Retention Time":"1.396","Score":"26.59","KEGG ID":"C09573","MS1 Composite Spectrum":"(127.0841, 2041.95)(253.1572, 3882.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lophophorine +1.619","Annotations":"Lophophorine [ C13 H17 N O3, overall=47.32, db=47.32, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine +1.619","Ionization mode":"+","Mass":"235.1209","Retention Time":"1.619","Score":"47.32","KEGG ID":"C09573","MS1 Composite Spectrum":"(258.1098, 6490.52)(253.1561, 1894.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lophophorine +3.149","Annotations":"Lophophorine [ C13 H17 N O3, overall=58.14, db=58.14, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine +3.149","Ionization mode":"+","Mass":"235.1215","Retention Time":"3.149","Score":"58.14","KEGG ID":"C09573","MS1 Composite Spectrum":"(236.1288, 5377.7)(237.1307, 1792.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lophophorine +3.728","Annotations":"Lophophorine [ C13 H17 N O3, overall=41.66, db=41.66, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine +3.728","Ionization mode":"+","Mass":"252.1482","Retention Time":"3.728","Score":"41.66","KEGG ID":"C09573","MS1 Composite Spectrum":"(253.1555, 8823.57)(254.1525, 2211.81)(255.1444, 1314.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lopinavir","Annotations":"Lopinavir [ C37 H48 N4 O5, overall=64.24, db=64.24, CAS ID=192725-17-0, KEGG ID=C12871, METLIN ID=69502 ]","CAS Number":"192725-17-0","ChEBI ID":"","Compound Name":"Lopinavir","Ionization mode":"+","Mass":"650.3421","Retention Time":"7.552","Score":"64.24","KEGG ID":"C12871","MS1 Composite Spectrum":"(651.3494, 4872.5)(652.357, 2007.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H48 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Phenylalanine n-butyl ester","Annotations":"L-Phenylalanine n-butyl ester [ C13 H19 N O2, overall=47.21, db=47.21, CAS ID=2885-10-1, METLIN ID=3539 ]","CAS Number":"10/1/2885","ChEBI ID":"","Compound Name":"L-Phenylalanine n-butyl ester","Ionization mode":"+","Mass":"261.1338","Retention Time":"1.397","Score":"47.21","KEGG ID":"","MS1 Composite Spectrum":"(244.1311, 17843.1)(262.1391, 4857.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-glycine +1.332","Annotations":"L-prolyl-L-glycine [ C7 H12 N2 O3, overall=67.50, db=67.50, METLIN ID=62025, HMP ID=HMDB11178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-glycine +1.332","Ionization mode":"+","Mass":"172.0854","Retention Time":"1.332","Score":"67.5","KEGG ID":"","MS1 Composite Spectrum":"(173.0926, 21456.45)(174.0905, 3202.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O3","Frequency":"1","HMP ID":"HMDB11178","LMP ID":""},{"Metabolite":"L-prolyl-L-proline +3.071","Annotations":"L-prolyl-L-proline [ C10 H16 N2 O3, overall=45.31, db=45.31, METLIN ID=62027, HMP ID=HMDB11180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-proline +3.071","Ionization mode":"+","Mass":"212.1165","Retention Time":"3.071","Score":"45.31","KEGG ID":"","MS1 Composite Spectrum":"(213.1238, 5006.81)(214.1207, 1670.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3","Frequency":"1","HMP ID":"HMDB11180","LMP ID":""},{"Metabolite":"L-Pyrrolysine","Annotations":"L-Pyrrolysine [ C12 H21 N3 O3, overall=83.54, db=83.54, CAS ID=448235-52-7, KEGG ID=C16138, METLIN ID=71131 ]","CAS Number":"448235-52-7","ChEBI ID":"","Compound Name":"L-Pyrrolysine","Ionization mode":"+","Mass":"272.1852","Retention Time":"4.918","Score":"83.54","KEGG ID":"C16138","MS1 Composite Spectrum":"(273.1925, 10412.91)(274.1966, 1549.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Pyrrolysine +3.823","Annotations":"L-Pyrrolysine [ C12 H21 N3 O3, overall=32.06, db=32.06, CAS ID=448235-52-7, KEGG ID=C16138, METLIN ID=71131 ]","CAS Number":"448235-52-7","ChEBI ID":"","Compound Name":"L-Pyrrolysine +3.823","Ionization mode":"+","Mass":"272.1851","Retention Time":"3.823","Score":"32.06","KEGG ID":"C16138","MS1 Composite Spectrum":"(273.1924, 13149.47)(274.1836, 4262.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Tyrosine, 3-methoxy-a-methyl-, hydrogen sulfate","Annotations":"L-Tyrosine, 3-methoxy-a-methyl-, hydrogen sulfate [ C11 H15 N O7 S, overall=44.62, db=44.62, CAS ID=157105-97-0, METLIN ID=1220 ]","CAS Number":"157105-97-0","ChEBI ID":"","Compound Name":"L-Tyrosine, 3-methoxy-a-methyl-, hydrogen sulfate","Ionization mode":"-","Mass":"305.0549","Retention Time":"0.962","Score":"44.62","KEGG ID":"","MS1 Composite Spectrum":"(304.0487, 2871.3)(350.0502, 1186.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lubimin +8.343","Annotations":"Lubimin [ C15 H24 O2, overall=62.95, db=62.95, CAS ID=35951-50-9, KEGG ID=C09700, METLIN ID=67893 ]","CAS Number":"35951-50-9","ChEBI ID":"","Compound Name":"Lubimin +8.343","Ionization mode":"+","Mass":"236.1779","Retention Time":"8.343","Score":"62.95","KEGG ID":"C09700","MS1 Composite Spectrum":"(237.1852, 6388.17)(238.1885, 2083.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lucidone","Annotations":"Lucidone [ C15 H12 O4, overall=79.67, db=79.67, Lipid ID=LMPK12120439, METLIN ID=52242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lucidone","Ionization mode":"-","Mass":"256.0734","Retention Time":"9.179","Score":"79.67","KEGG ID":"","MS1 Composite Spectrum":"(255.0661, 4975.87)(256.0688, 1059.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120439"},{"Metabolite":"Lumula +9.248","Annotations":"Lumula [ C24 H43 N O4, overall=78.36, db=78.36, METLIN ID=45688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lumula +9.248","Ionization mode":"+","Mass":"409.3189","Retention Time":"9.248","Score":"78.36","KEGG ID":"","MS1 Composite Spectrum":"(410.3262, 5857.73)(411.33, 1836.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H43 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lupanyl Acid","Annotations":"Lupanyl Acid [ C14 H24 N2 O2, overall=47.21, db=47.21, CAS ID=, METLIN ID=44429 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lupanyl Acid","Ionization mode":"+","Mass":"274.164","Retention Time":"0.883","Score":"47.21","KEGG ID":"","MS1 Composite Spectrum":"(275.1713, 5371.01)(276.185, 1910.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lupinate","Annotations":"Lupinate [ C13 H18 N6 O3, overall=61.46, db=61.46, CAS ID=67392-79-4, KEGG ID=C01513, METLIN ID=64091 ]","CAS Number":"67392-79-4","ChEBI ID":"","Compound Name":"Lupinate","Ionization mode":"+","Mass":"306.1431","Retention Time":"1.01","Score":"61.46","KEGG ID":"C01513","MS1 Composite Spectrum":"(307.1504, 8426.05)(308.1423, 1306.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lupulone -10.566","Annotations":"Lupulone [ C26 H38 O4, overall=71.47, db=71.47, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ]","CAS Number":"468-28-0","ChEBI ID":"","Compound Name":"Lupulone -10.566","Ionization mode":"-","Mass":"414.2731","Retention Time":"10.566","Score":"71.47","KEGG ID":"C10706","MS1 Composite Spectrum":"(413.2656, 2021.29)(459.2713, 30590.37)(460.2745, 8372.92)(461.2802, 1954.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin +6.668","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=63.07, db=63.07, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin +6.668","Ionization mode":"+","Mass":"594.3447","Retention Time":"6.668","Score":"63.07","KEGG ID":"C05793","MS1 Composite Spectrum":"(595.352, 4427.14)(596.3533, 1714.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"1","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"L-Urobilin +6.727","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=62.57, db=62.57, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin +6.727","Ionization mode":"+","Mass":"594.3447","Retention Time":"6.727","Score":"62.57","KEGG ID":"C05793","MS1 Composite Spectrum":"(595.352, 3589.24)(596.3526, 1409.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"1","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"LY255283","Annotations":"LY255283 [ C19 H28 N4 O3, overall=54.29, db=54.29, CAS ID=117690-79-6, METLIN ID=63069 ]","CAS Number":"117690-79-6","ChEBI ID":"","Compound Name":"LY255283","Ionization mode":"+","Mass":"395.2523","Retention Time":"8.354","Score":"54.29","KEGG ID":"","MS1 Composite Spectrum":"(378.2494, 3220.48)(379.2507, 1547.78)(396.2588, 2486.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"LY255283 +13.443","Annotations":"LY255283 [ C19 H28 N4 O3, overall=58.51, db=58.51, CAS ID=117690-79-6, METLIN ID=63069 ]","CAS Number":"117690-79-6","ChEBI ID":"","Compound Name":"LY255283 +13.443","Ionization mode":"+","Mass":"360.2179","Retention Time":"13.443","Score":"58.51","KEGG ID":"","MS1 Composite Spectrum":"(383.2091, 2056.22)(378.2513, 3697.48)(379.2526, 1474.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"LY255283 +7.557","Annotations":"LY255283 [ C19 H28 N4 O3, overall=40.09, db=40.09, CAS ID=117690-79-6, METLIN ID=63069 ]","CAS Number":"117690-79-6","ChEBI ID":"","Compound Name":"LY255283 +7.557","Ionization mode":"+","Mass":"360.2147","Retention Time":"7.557","Score":"40.09","KEGG ID":"","MS1 Composite Spectrum":"(383.2042, 1432.12)(378.2483, 2054.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"LY255283 +8.266","Annotations":"LY255283 [ C19 H28 N4 O3, overall=48.09, db=48.09, CAS ID=117690-79-6, METLIN ID=63069 ]","CAS Number":"117690-79-6","ChEBI ID":"","Compound Name":"LY255283 +8.266","Ionization mode":"+","Mass":"377.2409","Retention Time":"8.266","Score":"48.09","KEGG ID":"","MS1 Composite Spectrum":"(378.2482, 2949.54)(379.2503, 1585.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"LY364947","Annotations":"LY364947 [ C17 H12 N4, overall=32.70, db=32.70, CAS ID=396129-53-6, METLIN ID=45543 ]","CAS Number":"396129-53-6","ChEBI ID":"","Compound Name":"LY364947","Ionization mode":"+","Mass":"272.1085","Retention Time":"1.195","Score":"32.7","KEGG ID":"","MS1 Composite Spectrum":"(273.1158, 4742.82)(274.1211, 1783.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"LY395153","Annotations":"LY395153 [ C19 H24 N2 O3 S, overall=78.26, db=78.26, KEGG ID=C13676, METLIN ID=69629 ]","CAS Number":"","ChEBI ID":"","Compound Name":"LY395153","Ionization mode":"+","Mass":"377.1783","Retention Time":"1.388","Score":"78.26","KEGG ID":"C13676","MS1 Composite Spectrum":"(378.1856, 14606.05)(379.1855, 3596.56)(380.1822, 2237.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lycocernuine","Annotations":"Lycocernuine [ C16 H26 N2 O2, overall=82.85, db=82.85, CAS ID=6871-55-2, KEGG ID=C09874, METLIN ID=67980 ]","CAS Number":"6871-55-2","ChEBI ID":"","Compound Name":"Lycocernuine","Ionization mode":"+","Mass":"278.2","Retention Time":"4.331","Score":"82.85","KEGG ID":"C09874","MS1 Composite Spectrum":"(279.2073, 9250.89)(280.2099, 1974.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lycofawcine","Annotations":"Lycofawcine [ C18 H29 N O4, overall=65.20, db=65.20, CAS ID=3175-90-4, KEGG ID=C09878, METLIN ID=67982 ]","CAS Number":"3175-90-4","ChEBI ID":"","Compound Name":"Lycofawcine","Ionization mode":"+","Mass":"340.236","Retention Time":"6.218","Score":"65.2","KEGG ID":"C09878","MS1 Composite Spectrum":"(341.2433, 4237.36)(342.2449, 1357.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H29 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lycomarasmine B","Annotations":"Lycomarasmine B [ C9 H15 N3 O7, overall=48.39, db=48.39, CAS ID=7611-43-0, KEGG ID=C08496, METLIN ID=67021 ]","CAS Number":"7611-43-0","ChEBI ID":"","Compound Name":"Lycomarasmine B","Ionization mode":"+","Mass":"277.0943","Retention Time":"4.501","Score":"48.39","KEGG ID":"C08496","MS1 Composite Spectrum":"(278.1016, 4156.04)(279.0953, 1711.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lycorine +3.308","Annotations":"Lycorine [ C16 H17 N O4, overall=37.48, db=37.48, CAS ID=476-28-8, METLIN ID=43822 ]","CAS Number":"476-28-8","ChEBI ID":"","Compound Name":"Lycorine +3.308","Ionization mode":"+","Mass":"305.1282","Retention Time":"3.308","Score":"37.48","KEGG ID":"","MS1 Composite Spectrum":"(288.1248, 3885.34)(306.1365, 1254.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lycorine +3.908","Annotations":"Lycorine [ C16 H17 N O4, overall=59.44, db=59.44, CAS ID=476-28-8, METLIN ID=43822 ]","CAS Number":"476-28-8","ChEBI ID":"","Compound Name":"Lycorine +3.908","Ionization mode":"+","Mass":"287.1188","Retention Time":"3.908","Score":"59.44","KEGG ID":"","MS1 Composite Spectrum":"(288.1261, 4908.77)(289.1278, 741.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Ala Gly","Annotations":"Lys Ala Gly [ C11 H22 N4 O4, overall=52.14, db=52.14, METLIN ID=16140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Ala Gly","Ionization mode":"+","Mass":"274.162","Retention Time":"0.934","Score":"52.14","KEGG ID":"","MS1 Composite Spectrum":"(275.1692, 9014.12)(276.1714, 3656.37)(277.1732, 2735.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Ala Leu","Annotations":"Lys Ala Leu [ C15 H30 N4 O4, overall=73.52, db=73.52, METLIN ID=17731 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Ala Leu","Ionization mode":"+","Mass":"330.2265","Retention Time":"3.261","Score":"73.52","KEGG ID":"","MS1 Composite Spectrum":"(331.2338, 7122.12)(332.2364, 1889.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H30 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Ala Leu +11.356","Annotations":"Lys Ala Leu [ C15 H30 N4 O4, overall=56.50, db=56.50, METLIN ID=17731 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Ala Leu +11.356","Ionization mode":"+","Mass":"352.2054","Retention Time":"11.356","Score":"56.5","KEGG ID":"","MS1 Composite Spectrum":"(353.2127, 4097.2)(354.2251, 1181.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H30 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Arg","Annotations":"Lys Arg [ C12 H26 N6 O3, overall=86.08, db=86.08, METLIN ID=24040 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Arg","Ionization mode":"+","Mass":"151.1035","Retention Time":"0.843","Score":"86.08","KEGG ID":"","MS1 Composite Spectrum":"(152.1106, 7300.06)(303.2143, 8037.12)(304.2164, 1153.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Arg +5.514","Annotations":"Lys Arg [ C12 H26 N6 O3, overall=77.47, db=77.47, METLIN ID=24040 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Arg +5.514","Ionization mode":"+","Mass":"324.1892","Retention Time":"5.514","Score":"77.47","KEGG ID":"","MS1 Composite Spectrum":"(325.1965, 19875.36)(326.1973, 2140.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 N6 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overall=78.93, db=78.93, METLIN ID=18174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Glu Glu","Ionization mode":"+","Mass":"426.1724","Retention Time":"5.687","Score":"78.93","KEGG ID":"","MS1 Composite Spectrum":"(427.1797, 6772.5)(428.1823, 1621.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Gly +4.152","Annotations":"Lys Gly [ C8 H17 N3 O3, overall=61.10, db=61.10, METLIN ID=23747 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Gly +4.152","Ionization mode":"+","Mass":"225.1099","Retention Time":"4.152","Score":"61.1","KEGG ID":"","MS1 Composite Spectrum":"(226.1172, 9749.37)(227.1187, 2141.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Gly Val","Annotations":"Lys Gly Val [ C13 H26 N4 O4, overall=54.54, db=54.54, METLIN ID=22744 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Gly Val","Ionization mode":"+","Mass":"302.1948","Retention Time":"1.385","Score":"54.54","KEGG ID":"","MS1 Composite Spectrum":"(303.2021, 7525.94)(304.1993, 1855.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His Asn","Annotations":"Lys His Asn [ C16 H27 N7 O5, overall=52.29, db=52.29, METLIN ID=22371 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His Asn","Ionization mode":"+","Mass":"419.187","Retention Time":"6.756","Score":"52.29","KEGG ID":"","MS1 Composite Spectrum":"(420.1943, 5978.94)(421.1963, 2010.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N7 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His Lys -6.708","Annotations":"Lys His Lys [ C18 H33 N7 O4, overall=73.88, db=73.88, METLIN ID=20693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His Lys -6.708","Ionization mode":"-","Mass":"471.2814","Retention Time":"6.708","Score":"73.88","KEGG ID":"","MS1 Composite Spectrum":"(470.2742, 3183.26)(471.2766, 989.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N7 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His Thr","Annotations":"Lys His Thr [ C16 H28 N6 O5, overall=29.85, db=29.85, METLIN ID=23010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His Thr","Ionization mode":"+","Mass":"384.212","Retention Time":"5.399","Score":"29.85","KEGG ID":"","MS1 Composite Spectrum":"(385.2193, 3549.3)(386.2315, 1796.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His Trp","Annotations":"Lys His Trp [ C23 H31 N7 O4, overall=72.39, db=72.39, METLIN ID=22014 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His Trp","Ionization mode":"+","Mass":"491.2269","Retention Time":"6.011","Score":"72.39","KEGG ID":"","MS1 Composite Spectrum":"(492.2342, 5067.03)(493.2379, 1666.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N7 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Leu +0.934","Annotations":"Lys Leu [ C12 H25 N3 O3, overall=68.39, db=68.39, METLIN ID=23967 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Leu +0.934","Ionization mode":"+","Mass":"259.19","Retention Time":"0.934","Score":"68.39","KEGG ID":"","MS1 Composite Spectrum":"(260.1973, 12693.11)(261.1959, 2644.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Leu +1.623","Annotations":"Lys Leu [ C12 H25 N3 O3, overall=37.50, db=37.50, METLIN ID=23967 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Leu +1.623","Ionization mode":"+","Mass":"259.191","Retention Time":"1.623","Score":"37.5","KEGG ID":"","MS1 Composite Spectrum":"(282.1805, 5591.83)(260.1978, 3260.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Leu +2.261","Annotations":"Lys Leu [ C12 H25 N3 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ID":"","Compound Name":"Lys Lys","Ionization mode":"+","Mass":"137.1006","Retention Time":"0.828","Score":"46.55","KEGG ID":"","MS1 Composite Spectrum":"(138.108, 2031.29)(275.2083, 5364.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys +4.455","Annotations":"Lys Lys [ C12 H26 N4 O3, overall=62.69, db=62.69, METLIN ID=23900 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys +4.455","Ionization mode":"+","Mass":"296.182","Retention Time":"4.455","Score":"62.69","KEGG ID":"","MS1 Composite Spectrum":"(297.1893, 9882.29)(298.1916, 2917.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Cys","Annotations":"Lys Lys Cys [ C15 H31 N5 O4 S, overall=72.70, db=72.70, METLIN ID=23121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Cys","Ionization mode":"+","Mass":"394.2366","Retention Time":"5.085","Score":"72.7","KEGG ID":"","MS1 Composite Spectrum":"(395.2439, 10102.57)(396.2461, 1420.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 N5 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Cys +7.789","Annotations":"Lys Lys Cys [ C15 H31 N5 O4 S, overall=45.39, db=45.39, METLIN ID=23121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Cys +7.789","Ionization mode":"+","Mass":"394.2372","Retention Time":"7.789","Score":"45.39","KEGG ID":"","MS1 Composite Spectrum":"(377.2341, 1283.03)(395.2444, 2088.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 N5 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Lys +13.122","Annotations":"Lys Lys Lys [ C18 H38 N6 O4, overall=43.94, db=43.94, METLIN ID=18451 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Lys +13.122","Ionization mode":"+","Mass":"419.3249","Retention Time":"13.122","Score":"43.94","KEGG ID":"","MS1 Composite Spectrum":"(420.3322, 3463.87)(421.3341, 1723.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Ser","Annotations":"Lys Lys Ser [ C15 H31 N5 O5, overall=77.48, db=77.48, METLIN ID=21035 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Ser","Ionization mode":"+","Mass":"383.215","Retention Time":"4.479","Score":"77.48","KEGG ID":"","MS1 Composite Spectrum":"(384.2223, 6697.11)(385.225, 1634.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Pro","Annotations":"Lys Pro [ C11 H21 N3 O3, overall=46.44, db=46.44, METLIN ID=23888 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Pro","Ionization mode":"+","Mass":"261.169","Retention Time":"0.937","Score":"46.44","KEGG ID":"","MS1 Composite Spectrum":"(244.1661, 4120.59)(262.1756, 2568.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Pro Asp","Annotations":"Lys Pro Asp [ C15 H26 N4 O6, overall=46.23, db=46.23, METLIN ID=22724 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Pro Asp","Ionization mode":"+","Mass":"358.1857","Retention Time":"3.69","Score":"46.23","KEGG ID":"","MS1 Composite Spectrum":"(341.1822, 1862.49)(359.1932, 2357.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Pro Val","Annotations":"Lys Pro Val [ C16 H30 N4 O4, overall=47.37, db=47.37, METLIN ID=23581 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Pro Val","Ionization mode":"+","Mass":"342.2253","Retention Time":"3.306","Score":"47.37","KEGG ID":"","MS1 Composite Spectrum":"(365.2138, 1476.68)(343.2337, 1928.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Ser Pro","Annotations":"Lys Ser Pro [ C14 H26 N4 O5, overall=47.59, db=47.59, METLIN ID=18330 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Ser Pro","Ionization mode":"+","Mass":"330.1897","Retention Time":"3.345","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(353.1772, 1956.0)(331.1975, 7526.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Ser Pro +4.036","Annotations":"Lys Ser Pro [ C14 H26 N4 O5, overall=44.49, db=44.49, METLIN ID=18330 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Ser Pro +4.036","Ionization mode":"+","Mass":"330.191","Retention Time":"4.036","Score":"44.49","KEGG ID":"","MS1 Composite Spectrum":"(353.1796, 2239.83)(331.1986, 5356.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Tyr","Annotations":"Lys Tyr [ C15 H23 N3 O4, overall=68.52, db=68.52, METLIN ID=23850 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Tyr","Ionization mode":"+","Mass":"309.1693","Retention Time":"1.623","Score":"68.52","KEGG ID":"","MS1 Composite Spectrum":"(310.1765, 10469.88)(311.1789, 2751.77)(312.1797, 2982.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Tyr +1.621","Annotations":"Lys Tyr [ C15 H23 N3 O4, overall=45.65, db=45.65, METLIN ID=23850 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Tyr +1.621","Ionization mode":"+","Mass":"327.1786","Retention Time":"1.621","Score":"45.65","KEGG ID":"","MS1 Composite Spectrum":"(310.1769, 3000.08)(328.1838, 2624.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Tyr +3.325","Annotations":"Lys Tyr [ C15 H23 N3 O4, overall=66.89, db=66.89, METLIN ID=23850 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Tyr +3.325","Ionization mode":"+","Mass":"309.1695","Retention Time":"3.325","Score":"66.89","KEGG ID":"","MS1 Composite Spectrum":"(310.1767, 9056.38)(311.1776, 2476.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Tyr +3.359","Annotations":"Lys Tyr [ C15 H23 N3 O4, overall=74.82, db=74.82, METLIN ID=23850 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Tyr +3.359","Ionization mode":"+","Mass":"309.1687","Retention Time":"3.359","Score":"74.82","KEGG ID":"","MS1 Composite Spectrum":"(310.176, 9865.74)(311.1763, 2125.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Val Val","Annotations":"Lys Val Val [ C16 H32 N4 O4, overall=66.94, db=66.94, METLIN ID=18628 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Val Val","Ionization mode":"+","Mass":"344.2427","Retention Time":"1.621","Score":"66.94","KEGG ID":"","MS1 Composite Spectrum":"(367.2344, 7307.83)(368.2245, 3054.08)(369.2208, 2324.67)(345.2491, 16512.01)(346.2453, 3487.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys-Abu-OH","Annotations":"Lys-Abu-OH [ C15 H21 N3 O6, overall=47.45, db=47.45, METLIN ID=65289 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys-Abu-OH","Ionization mode":"+","Mass":"178.085","Retention Time":"1.252","Score":"47.45","KEGG ID":"","MS1 Composite Spectrum":"(179.0926, 1527.01)(357.1771, 3035.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"LysoPE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)","Annotations":"LysoPE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0) [ C29 H48 N O7 P, overall=46.67, db=46.67, METLIN ID=62313, HMP ID=HMDB11529 ]","CAS Number":"","ChEBI ID":"","Compound Name":"LysoPE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)","Ionization mode":"+","Mass":"553.321","Retention Time":"6.331","Score":"46.67","KEGG ID":"","MS1 Composite Spectrum":"(554.3282, 12187.6)(555.3318, 2533.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H48 N O7 P","Frequency":"1","HMP ID":"HMDB11529","LMP ID":""},{"Metabolite":"Lys-Val-OH +3.818","Annotations":"Lys-Val-OH [ C16 H23 N3 O6, overall=73.20, db=73.20, METLIN ID=65128 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys-Val-OH +3.818","Ionization mode":"+","Mass":"370.1854","Retention Time":"3.818","Score":"73.2","KEGG ID":"","MS1 Composite Spectrum":"(371.1927, 12780.55)(372.1951, 3514.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"M 344","Annotations":"M 344 [ C16 H25 N3 O3, overall=27.98, db=27.98, CAS ID=251456-60-7, METLIN ID=45479 ]","CAS Number":"251456-60-7","ChEBI ID":"","Compound Name":"M 344","Ionization mode":"+","Mass":"307.187","Retention Time":"3.157","Score":"27.98","KEGG ID":"","MS1 Composite Spectrum":"(330.1761, 4108.73)(308.1947, 1623.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"M 344 +3.863","Annotations":"M 344 [ C16 H25 N3 O3, overall=77.84, db=77.84, CAS ID=251456-60-7, METLIN ID=45479 ]","CAS Number":"251456-60-7","ChEBI ID":"","Compound Name":"M 344 +3.863","Ionization mode":"+","Mass":"307.1901","Retention Time":"3.863","Score":"77.84","KEGG ID":"","MS1 Composite Spectrum":"(308.1973, 16151.42)(309.1995, 3972.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +3.418","Annotations":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid [ C19 H20 O4, overall=19.08, db=19.08, KEGG ID=C14935, METLIN ID=70437 ]","CAS Number":"","ChEBI ID":"","Compound Name":"m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +3.418","Ionization mode":"+","Mass":"312.1336","Retention Time":"3.418","Score":"19.08","KEGG ID":"C14935","MS1 Composite Spectrum":"(313.1429, 1178.87)(330.1664, 2306.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Machaerol C","Annotations":"Machaerol C [ C18 H20 O7, overall=72.42, db=72.42, Lipid ID=LMPK12080043, METLIN ID=48287 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Machaerol C","Ionization mode":"-","Mass":"348.1202","Retention Time":"5.854","Score":"72.42","KEGG ID":"","MS1 Composite Spectrum":"(347.1129, 3634.12)(348.1152, 954.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12080043"},{"Metabolite":"Macrophylline +3.53","Annotations":"Macrophylline [ C13 H21 N O3, overall=79.96, db=79.96, CAS ID=27841-97-0, KEGG ID=C10348, METLIN ID=68265 ]","CAS Number":"27841-97-0","ChEBI ID":"","Compound Name":"Macrophylline +3.53","Ionization mode":"+","Mass":"239.1522","Retention Time":"3.53","Score":"79.96","KEGG ID":"C10348","MS1 Composite Spectrum":"(262.1415, 1687.85)(240.1595, 14669.87)(241.1606, 2477.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maculosin +4.484","Annotations":"Maculosin [ C14 H16 N2 O3, overall=70.36, db=70.36, CAS ID=4549-02-4, KEGG ID=C10605, METLIN ID=68423 ]","CAS Number":"2/4/4549","ChEBI ID":"","Compound Name":"Maculosin +4.484","Ionization mode":"+","Mass":"260.1167","Retention Time":"4.484","Score":"70.36","KEGG ID":"C10605","MS1 Composite Spectrum":"(261.124, 17647.61)(262.1298, 3653.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maculosine","Annotations":"Maculosine [ C17 H17 N O6, overall=77.36, db=77.36, KEGG ID=C10718, METLIN ID=68524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Maculosine","Ionization mode":"-","Mass":"377.1097","Retention Time":"6.974","Score":"77.36","KEGG ID":"C10718","MS1 Composite Spectrum":"(376.1025, 5604.39)(377.1053, 1202.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maculosine +5.659","Annotations":"Maculosine [ C17 H17 N O6, overall=70.56, db=70.56, KEGG ID=C10718, METLIN ID=68524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Maculosine +5.659","Ionization mode":"+","Mass":"331.1056","Retention Time":"5.659","Score":"70.56","KEGG ID":"C10718","MS1 Composite Spectrum":"(354.0945, 1447.64)(332.113, 4993.82)(333.1216, 1070.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Madecassic Acid +7.336","Annotations":"Madecassic Acid [ C30 H48 O6, overall=59.78, db=59.78, CAS ID=18449-41-7, METLIN ID=43874 ]","CAS Number":"18449-41-7","ChEBI ID":"","Compound Name":"Madecassic Acid +7.336","Ionization mode":"+","Mass":"526.326","Retention Time":"7.336","Score":"59.78","KEGG ID":"","MS1 Composite Spectrum":"(527.3333, 3283.67)(528.3385, 1689.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Madecassic Acid +8.301","Annotations":"Madecassic Acid [ C30 H48 O6, overall=74.00, db=74.00, CAS ID=18449-41-7, METLIN ID=43874 ]","CAS Number":"18449-41-7","ChEBI ID":"","Compound Name":"Madecassic Acid +8.301","Ionization mode":"+","Mass":"504.3455","Retention Time":"8.301","Score":"74","KEGG ID":"","MS1 Composite Spectrum":"(527.3349, 7228.44)(528.3368, 2632.48)(522.378, 1194.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Magnoshinin +10.555","Annotations":"Magnoshinin [ C24 H30 O6, overall=78.90, db=78.90, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ]","CAS Number":"86702-02-5","ChEBI ID":"","Compound Name":"Magnoshinin +10.555","Ionization mode":"+","Mass":"431.2312","Retention Time":"10.555","Score":"78.9","KEGG ID":"C10658","MS1 Composite Spectrum":"(432.2385, 9952.07)(433.2412, 2979.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Magnoshinin -7.444","Annotations":"Magnoshinin [ C24 H30 O6, overall=72.53, db=72.53, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ]","CAS Number":"86702-02-5","ChEBI ID":"","Compound Name":"Magnoshinin -7.444","Ionization mode":"-","Mass":"414.205","Retention Time":"7.444","Score":"72.53","KEGG ID":"C10658","MS1 Composite Spectrum":"(413.1977, 2647.96)(414.2035, 750.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mahanimbine","Annotations":"Mahanimbine [ C23 H25 N O, overall=61.17, db=61.17, CAS ID=21104-28-9, KEGG ID=C09220, METLIN ID=67527 ]","CAS Number":"21104-28-9","ChEBI ID":"","Compound Name":"Mahanimbine","Ionization mode":"+","Mass":"331.1902","Retention Time":"6.353","Score":"61.17","KEGG ID":"C09220","MS1 Composite Spectrum":"(354.179, 3159.07)(332.1977, 5443.98)(333.2028, 1445.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H25 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MAHMA NONOate","Annotations":"MAHMA NONOate [ C8 H20 N4 O2, overall=39.15, db=39.15, CAS ID=146724-86-9, METLIN ID=62981 ]","CAS Number":"146724-86-9","ChEBI ID":"","Compound Name":"MAHMA NONOate","Ionization mode":"+","Mass":"226.1381","Retention Time":"3.227","Score":"39.15","KEGG ID":"","MS1 Composite Spectrum":"(227.1453, 6611.82)(228.1486, 1911.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H20 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Makisterone A +8.408","Annotations":"Makisterone A [ C28 H46 O7, overall=47.61, db=47.61, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ]","CAS Number":"20137-14-8","ChEBI ID":"","Compound Name":"Makisterone A +8.408","Ionization mode":"+","Mass":"494.326","Retention Time":"8.408","Score":"47.61","KEGG ID":"C16874","MS1 Composite Spectrum":"(517.3135, 2087.37)(495.3368, 1298.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Makisterone A +9.737","Annotations":"Makisterone A [ C28 H46 O7, overall=47.61, db=47.61, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ]","CAS Number":"20137-14-8","ChEBI ID":"","Compound Name":"Makisterone A +9.737","Ionization mode":"+","Mass":"494.3242","Retention Time":"9.737","Score":"47.61","KEGG ID":"C16874","MS1 Composite Spectrum":"(517.3135, 3210.96)(495.3313, 1757.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maleic hydrazide","Annotations":"Maleic hydrazide [ C4 H4 N2 O2, overall=47.60, db=47.60, CAS ID=123-33-1, KEGG ID=C18474, METLIN ID=72280 ]","CAS Number":"123-33-1","ChEBI ID":"","Compound Name":"Maleic hydrazide","Ionization mode":"+","Mass":"112.0273","Retention Time":"0.961","Score":"47.6","KEGG ID":"C18474","MS1 Composite Spectrum":"(95.0242, 2870.1)(113.0345, 10227.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maleic hydrazide -1.047","Annotations":"Maleic hydrazide [ C4 H4 N2 O2, overall=47.62, db=47.62, CAS ID=123-33-1, KEGG ID=C18474, METLIN ID=72280 ]","CAS Number":"123-33-1","ChEBI ID":"","Compound Name":"Maleic hydrazide -1.047","Ionization mode":"-","Mass":"112.0274","Retention Time":"1.047","Score":"47.62","KEGG ID":"C18474","MS1 Composite Spectrum":"(269.0551, 1104.18)(111.02, 9498.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mallotophenone","Annotations":"Mallotophenone [ C21 H24 O8, overall=76.22, db=76.22, CAS ID=98569-63-2, KEGG ID=C10708, METLIN ID=68514 ]","CAS Number":"98569-63-2","ChEBI ID":"","Compound Name":"Mallotophenone","Ionization mode":"+","Mass":"404.1464","Retention Time":"5.277","Score":"76.22","KEGG ID":"C10708","MS1 Composite Spectrum":"(427.1356, 5775.65)(428.1415, 1482.36)(405.154, 2453.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maltotriitol","Annotations":"Maltotriitol [ C18 H34 O16, overall=71.77, db=71.77, CAS ID=32860-62-1, METLIN ID=44774 ]","CAS Number":"32860-62-1","ChEBI ID":"","Compound Name":"Maltotriitol","Ionization mode":"-","Mass":"552.1896","Retention Time":"1.609","Score":"71.77","KEGG ID":"","MS1 Composite Spectrum":"(551.1824, 3089.03)(552.1856, 851.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Malyngamide H +9.359","Annotations":"Malyngamide H [ C26 H41 N O4, overall=80.33, db=80.33, METLIN ID=65446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malyngamide H +9.359","Ionization mode":"+","Mass":"448.3298","Retention Time":"9.359","Score":"80.33","KEGG ID":"","MS1 Composite Spectrum":"(449.337, 7277.38)(450.3403, 2239.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"m-Aminophenol","Annotations":"m-Aminophenol [ C6 H7 N O, overall=86.09, db=86.09, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ]","CAS Number":"591-27-5","ChEBI ID":"","Compound Name":"m-Aminophenol","Ionization mode":"+","Mass":"109.0528","Retention Time":"3.852","Score":"86.09","KEGG ID":"C05058","MS1 Composite Spectrum":"(110.0601, 44255.86)(111.0627, 3958.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mandipropamid","Annotations":"Mandipropamid [ C23 H22 Cl N O4, overall=44.83, db=44.83, CAS ID=374726-62-2, KEGG ID=C18522, METLIN ID=72328 ]","CAS Number":"374726-62-2","ChEBI ID":"","Compound Name":"Mandipropamid","Ionization mode":"+","Mass":"433.1053","Retention Time":"0.961","Score":"44.83","KEGG ID":"C18522","MS1 Composite Spectrum":"(416.1028, 7568.6)(434.1119, 11059.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H22 Cl N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maprotiline glucuronide","Annotations":"Maprotiline glucuronide [ C26 H31 N O6, overall=80.60, db=80.60, CAS ID=, METLIN ID=1067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Maprotiline glucuronide","Ionization mode":"+","Mass":"470.2416","Retention Time":"5.828","Score":"80.6","KEGG ID":"","MS1 Composite Spectrum":"(471.2489, 12360.46)(472.2519, 3585.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H31 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maprotiline glucuronide +6.191","Annotations":"Maprotiline glucuronide [ C26 H31 N O6, overall=98.33, db=98.33, CAS ID=, METLIN ID=1067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Maprotiline glucuronide +6.191","Ionization mode":"+","Mass":"470.2421","Retention Time":"6.191","Score":"98.33","KEGG ID":"","MS1 Composite Spectrum":"(471.2494, 32424.32)(472.2521, 10211.79)(473.2551, 2243.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H31 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MC-207,110","Annotations":"MC-207,110 [ C25 H30 N6 O2, overall=76.62, db=76.62, KEGG ID=C11602, METLIN ID=69123 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MC-207,110","Ionization mode":"+","Mass":"424.2597","Retention Time":"7.78","Score":"76.62","KEGG ID":"C11602","MS1 Composite Spectrum":"(447.2512, 9926.39)(448.2528, 3328.5)(871.5024, 9853.68)(872.5061, 5005.33)(873.5073, 2431.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 N6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MDL 74156 glucuronide +4.877","Annotations":"MDL 74156 glucuronide [ C25 H32 N2 O8, overall=96.85, db=96.85, CAS ID=, METLIN ID=2368 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MDL 74156 glucuronide +4.877","Ionization mode":"+","Mass":"488.216","Retention Time":"4.877","Score":"96.85","KEGG ID":"","MS1 Composite Spectrum":"(489.2232, 17618.58)(490.2256, 5493.68)(491.2267, 1159.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mebeverine","Annotations":"Mebeverine [ C25 H35 N O5, overall=54.69, db=54.69, CAS ID=3625-06-7, METLIN ID=1078 ]","CAS Number":"6/7/3625","ChEBI ID":"","Compound Name":"Mebeverine","Ionization mode":"-","Mass":"475.2531","Retention Time":"9.884","Score":"54.69","KEGG ID":"","MS1 Composite Spectrum":"(474.2458, 3399.83)(475.2493, 965.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mebrofenin -6.392","Annotations":"Mebrofenin [ C15 H19 Br N2 O5, overall=83.28, db=83.28, CAS ID=, METLIN ID=43234 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mebrofenin -6.392","Ionization mode":"-","Mass":"446.07","Retention Time":"6.392","Score":"83.28","KEGG ID":"","MS1 Composite Spectrum":"(445.0627, 10542.76)(446.0655, 2656.98)(447.0599, 7187.07)(448.0634, 1586.39)(449.0571, 1042.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 Br N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Medroxyprogesterone glucuronide","Annotations":"Medroxyprogesterone glucuronide [ C28 H40 O9, overall=74.21, db=74.21, CAS ID=, METLIN ID=1095 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Medroxyprogesterone glucuronide","Ionization mode":"+","Mass":"520.2684","Retention Time":"7.707","Score":"74.21","KEGG ID":"","MS1 Composite Spectrum":"(543.2575, 3965.08)(544.2596, 1523.81)(521.2758, 5319.97)(522.2788, 1736.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Medroxyprogesterone glucuronide +7.773","Annotations":"Medroxyprogesterone glucuronide [ C28 H40 O9, overall=58.52, db=58.52, CAS ID=, METLIN ID=1095 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Medroxyprogesterone glucuronide +7.773","Ionization mode":"+","Mass":"520.269","Retention Time":"7.773","Score":"58.52","KEGG ID":"","MS1 Composite Spectrum":"(543.2586, 5238.42)(544.2612, 2289.83)(521.276, 4867.15)(522.2786, 2060.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mefenacet","Annotations":"Mefenacet [ C16 H14 N2 O2 S, overall=70.47, db=70.47, CAS ID=73250-68-7, KEGG ID=C14525, METLIN ID=70126 ]","CAS Number":"73250-68-7","ChEBI ID":"","Compound Name":"Mefenacet","Ionization mode":"+","Mass":"315.1044","Retention Time":"5.847","Score":"70.47","KEGG ID":"C14525","MS1 Composite Spectrum":"(316.1117, 11226.69)(317.1158, 2619.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mefenacet +5.962","Annotations":"Mefenacet [ C16 H14 N2 O2 S, overall=98.42, db=98.42, CAS ID=73250-68-7, KEGG ID=C14525, METLIN ID=70126 ]","CAS Number":"73250-68-7","ChEBI ID":"","Compound Name":"Mefenacet +5.962","Ionization mode":"+","Mass":"315.1044","Retention Time":"5.962","Score":"98.42","KEGG ID":"C14525","MS1 Composite Spectrum":"(316.1117, 26544.42)(317.1151, 4953.29)(318.1107, 2018.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mefenamic acid Metabolite (b-D-Glucopyranuronic acid, 1-[2-[[3-(hydroxymethyl)-2-methylphenyl]amino]","Annotations":"Mefenamic acid Metabolite (b-D-Glucopyranuronic acid, 1-[2-[[3-(hydroxymethyl)-2-methylphenyl]amino] [ C21 H23 N O9, overall=81.12, db=81.12, CAS ID=152832-29-6, METLIN ID=1102 ]","CAS Number":"152832-29-6","ChEBI ID":"","Compound Name":"Mefenamic acid Metabolite (b-D-Glucopyranuronic acid, 1-[2-[[3-(hydroxymethyl)-2-methylphenyl]amino]","Ionization mode":"+","Mass":"433.1372","Retention Time":"3.526","Score":"81.12","KEGG ID":"","MS1 Composite Spectrum":"(434.1445, 11240.45)(435.1476, 2827.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mefexamide","Annotations":"Mefexamide [ C15 H24 N2 O3, overall=85.97, db=85.97, CAS ID=1227-61-8, METLIN ID=43468 ]","CAS Number":"1227-61-8","ChEBI ID":"","Compound Name":"Mefexamide","Ionization mode":"+","Mass":"280.1789","Retention Time":"4.173","Score":"85.97","KEGG ID":"","MS1 Composite Spectrum":"(281.1861, 12864.31)(282.1892, 2388.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mefexamide +4.391","Annotations":"Mefexamide [ C15 H24 N2 O3, overall=43.20, db=43.20, CAS ID=1227-61-8, METLIN ID=43468 ]","CAS Number":"1227-61-8","ChEBI ID":"","Compound Name":"Mefexamide +4.391","Ionization mode":"+","Mass":"280.1771","Retention Time":"4.391","Score":"43.2","KEGG ID":"","MS1 Composite Spectrum":"(303.1668, 2347.93)(281.1828, 1229.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mefloquine","Annotations":"Mefloquine [ C17 H16 F6 N2 O, overall=72.33, db=72.33, CAS ID=53230-10-7, KEGG ID=C07633, METLIN ID=1104 ]","CAS Number":"53230-10-7","ChEBI ID":"","Compound Name":"Mefloquine","Ionization mode":"-","Mass":"438.1357","Retention Time":"1.055","Score":"72.33","KEGG ID":"C07633","MS1 Composite Spectrum":"(437.1284, 6130.58)(438.1332, 1507.1)(419.1182, 1646.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F6 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQ +3.856","Annotations":"MeIQ [ C12 H12 N4, overall=47.14, db=47.14, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ]","CAS Number":"77094-11-2","ChEBI ID":"","Compound Name":"MeIQ +3.856","Ionization mode":"+","Mass":"212.1058","Retention Time":"3.856","Score":"47.14","KEGG ID":"C19254","MS1 Composite Spectrum":"(213.1128, 1310.46)(230.1397, 8751.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQ +3.877","Annotations":"MeIQ [ C12 H12 N4, overall=76.02, db=76.02, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ]","CAS Number":"77094-11-2","ChEBI ID":"","Compound Name":"MeIQ +3.877","Ionization mode":"+","Mass":"229.132","Retention Time":"3.877","Score":"76.02","KEGG ID":"C19254","MS1 Composite Spectrum":"(230.1393, 39126.22)(231.1426, 6120.4)(232.1323, 2345.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQ +4.183","Annotations":"MeIQ [ C12 H12 N4, overall=46.36, db=46.36, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ]","CAS Number":"77094-11-2","ChEBI ID":"","Compound Name":"MeIQ +4.183","Ionization mode":"+","Mass":"212.106","Retention Time":"4.183","Score":"46.36","KEGG ID":"C19254","MS1 Composite Spectrum":"(213.1148, 1801.85)(230.1395, 8669.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQx +1.404","Annotations":"MeIQx [ C11 H11 N5, overall=73.03, db=73.03, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ]","CAS Number":"77500-04-0","ChEBI ID":"","Compound Name":"MeIQx +1.404","Ionization mode":"+","Mass":"230.1272","Retention Time":"1.404","Score":"73.03","KEGG ID":"C19255","MS1 Composite Spectrum":"(231.1345, 37209.63)(232.135, 6903.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Melithiazole E","Annotations":"Melithiazole E [ C20 H26 N2 O4 S2, overall=38.33, db=38.33, KEGG ID=C15712, METLIN ID=71044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Melithiazole E","Ionization mode":"+","Mass":"444.113","Retention Time":"14.248","Score":"38.33","KEGG ID":"C15712","MS1 Composite Spectrum":"(445.1203, 2358.01)(446.1211, 1070.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mellitoxin","Annotations":"Mellitoxin [ C15 H18 O7, overall=50.46, db=50.46, CAS ID=3484-46-6, KEGG ID=C09502, METLIN ID=67755 ]","CAS Number":"3484-46-6","ChEBI ID":"","Compound Name":"Mellitoxin","Ionization mode":"+","Mass":"327.1322","Retention Time":"3.663","Score":"50.46","KEGG ID":"C09502","MS1 Composite Spectrum":"(328.1395, 4464.6)(329.1389, 1755.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mepanipyrim","Annotations":"Mepanipyrim [ C14 H13 N3, overall=65.36, db=65.36, CAS ID=110235-47-7, KEGG ID=C10919, METLIN ID=68688 ]","CAS Number":"110235-47-7","ChEBI ID":"","Compound Name":"Mepanipyrim","Ionization mode":"-","Mass":"283.1315","Retention Time":"6.495","Score":"65.36","KEGG ID":"C10919","MS1 Composite Spectrum":"(282.1242, 3994.27)(283.1269, 1242.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mepanipyrim +2.633","Annotations":"Mepanipyrim [ C14 H13 N3, overall=57.88, db=57.88, CAS ID=110235-47-7, KEGG ID=C10919, METLIN ID=68688 ]","CAS Number":"110235-47-7","ChEBI ID":"","Compound Name":"Mepanipyrim +2.633","Ionization mode":"+","Mass":"240.1403","Retention Time":"2.633","Score":"57.88","KEGG ID":"C10919","MS1 Composite Spectrum":"(241.1476, 10700.57)(242.1504, 2239.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Meperidine (pethidine) +5.171","Annotations":"Meperidine (pethidine) [ C15 H21 N O2, overall=66.31, db=66.31, CAS ID=57-42-1, KEGG ID=C07128, METLIN ID=1127 ]","CAS Number":"57-42-1","ChEBI ID":"","Compound Name":"Meperidine (pethidine) +5.171","Ionization mode":"+","Mass":"247.1573","Retention Time":"5.171","Score":"66.31","KEGG ID":"C07128","MS1 Composite Spectrum":"(248.1646, 6668.24)(249.1659, 1781.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Meperidine N-oxide","Annotations":"Meperidine N-oxide [ C15 H21 N O3, overall=58.71, db=58.71, CAS ID=13147-07-4, METLIN ID=1130 ]","CAS Number":"13147-07-4","ChEBI ID":"","Compound Name":"Meperidine N-oxide","Ionization mode":"+","Mass":"285.1333","Retention Time":"0.923","Score":"58.71","KEGG ID":"","MS1 Composite Spectrum":"(286.1405, 4914.64)(287.1452, 1686.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Meperidinic acid","Annotations":"Meperidinic acid [ C13 H17 N O2, overall=84.83, db=84.83, CAS ID=3627-48-3, METLIN ID=1129 ]","CAS Number":"3627-48-3","ChEBI ID":"","Compound Name":"Meperidinic acid","Ionization mode":"+","Mass":"241.1071","Retention Time":"2.985","Score":"84.83","KEGG ID":"","MS1 Composite Spectrum":"(242.1144, 12499.99)(243.1181, 1776.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Meperidinic acid glucuronide","Annotations":"Meperidinic acid glucuronide [ C19 H25 N O8, overall=45.46, db=45.46, CAS ID=71177-38-3, METLIN ID=1135 ]","CAS Number":"71177-38-3","ChEBI ID":"","Compound Name":"Meperidinic acid glucuronide","Ionization mode":"+","Mass":"395.1597","Retention Time":"3.434","Score":"45.46","KEGG ID":"","MS1 Composite Spectrum":"(396.1662, 1762.1)(413.195, 1395.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mercaptoacetyl-Phe-Leu","Annotations":"Mercaptoacetyl-Phe-Leu [ C17 H24 N2 O4 S, overall=37.46, db=37.46, KEGG ID=C03292, METLIN ID=65949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mercaptoacetyl-Phe-Leu","Ionization mode":"+","Mass":"165.0831","Retention Time":"4.345","Score":"37.46","KEGG ID":"C03292","MS1 Composite Spectrum":"(188.0733, 1181.27)(353.1549, 2155.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mesaconitine -9.071","Annotations":"Mesaconitine [ C33 H45 N O11, overall=61.76, db=61.76, CAS ID=2752-64-9, KEGG ID=C08698, METLIN ID=67132 ]","CAS Number":"2752-64-9","ChEBI ID":"","Compound Name":"Mesaconitine -9.071","Ionization mode":"-","Mass":"631.2965","Retention Time":"9.071","Score":"61.76","KEGG ID":"C08698","MS1 Composite Spectrum":"(630.2888, 2426.59)(631.2818, 693.66)(676.295, 2609.59)(677.2992, 1094.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H45 N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mesaconitine -9.243","Annotations":"Mesaconitine [ C33 H45 N O11, overall=37.76, db=37.76, CAS ID=2752-64-9, KEGG ID=C08698, METLIN ID=67132 ]","CAS Number":"2752-64-9","ChEBI ID":"","Compound Name":"Mesaconitine -9.243","Ionization mode":"-","Mass":"677.3003","Retention Time":"9.243","Score":"37.76","KEGG ID":"C08698","MS1 Composite Spectrum":"(676.293, 1883.72)(677.2954, 960.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H45 N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mescaline +1.217","Annotations":"Mescaline [ C11 H17 N O3, overall=54.83, db=54.83, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ]","CAS Number":"54-04-6","ChEBI ID":"","Compound Name":"Mescaline +1.217","Ionization mode":"+","Mass":"211.1215","Retention Time":"1.217","Score":"54.83","KEGG ID":"C06546","MS1 Composite Spectrum":"(212.1288, 9610.26)(213.127, 2502.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mescaline +6.805","Annotations":"Mescaline [ C11 H17 N O3, overall=43.31, db=43.31, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ]","CAS Number":"54-04-6","ChEBI ID":"","Compound Name":"Mescaline +6.805","Ionization mode":"+","Mass":"211.1218","Retention Time":"6.805","Score":"43.31","KEGG ID":"C06546","MS1 Composite Spectrum":"(234.1106, 1904.69)(212.1291, 12644.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen +11.877","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=47.50, db=47.50, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +11.877","Ionization mode":"+","Mass":"592.3259","Retention Time":"11.877","Score":"47.5","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3158, 1298.94)(593.3331, 4621.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen +7.06","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=57.45, db=57.45, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +7.06","Ionization mode":"+","Mass":"592.326","Retention Time":"7.06","Score":"57.45","KEGG ID":"C05790","MS1 Composite Spectrum":"(593.3333, 4213.56)(594.3389, 1670.1)(595.3468, 1213.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen +8.349","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=42.78, db=42.78, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +8.349","Ionization mode":"+","Mass":"592.3255","Retention Time":"8.349","Score":"42.78","KEGG ID":"C05790","MS1 Composite Spectrum":"(593.3328, 3351.33)(594.3401, 1618.13)(595.3488, 1677.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen +9.122","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=41.43, db=41.43, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +9.122","Ionization mode":"+","Mass":"592.3264","Retention Time":"9.122","Score":"41.43","KEGG ID":"C05790","MS1 Composite Spectrum":"(1207.633, 3712.82)(1208.6368, 3236.92)(1209.648, 5899.21)(1210.6515, 4082.62)(1211.658, 3761.38)(1212.6655, 1842.15)(593.3337, 392690.6)(594.3364, 154861.97)(595.3484, 288192.38)(596.3517, 103154.79)(597.3542, 22090.56)(598.3565, 2740.45)(599.3439, 1666.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen +9.236","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=97.43, db=97.43, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +9.236","Ionization mode":"+","Mass":"614.3092","Retention Time":"9.236","Score":"97.43","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3164, 359888.3)(616.3189, 140415.14)(617.3225, 36303.96)(618.3275, 7421.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen -9.11","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=51.82, db=51.82, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen -9.11","Ionization mode":"-","Mass":"592.3247","Retention Time":"9.11","Score":"51.82","KEGG ID":"C05790","MS1 Composite Spectrum":"(1183.6458, 1217.42)(1184.6477, 908.12)(1185.6576, 1237.16)(591.3174, 65993.66)(592.321, 25668.77)(593.3323, 52345.12)(594.3358, 15888.67)(595.3383, 4108.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesoporphyrin IX -11.767","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=47.34, db=47.34, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ]","CAS Number":"493-90-3","ChEBI ID":"","Compound Name":"Mesoporphyrin IX -11.767","Ionization mode":"-","Mass":"612.2907","Retention Time":"11.767","Score":"47.34","KEGG ID":"","MS1 Composite Spectrum":"(611.2834, 2104.41)(612.2852, 823.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"1","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Mesoporphyrin IX -11.975","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=47.44, db=47.44, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ]","CAS Number":"493-90-3","ChEBI ID":"","Compound Name":"Mesoporphyrin IX -11.975","Ionization mode":"-","Mass":"612.2902","Retention Time":"11.975","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(611.2829, 4611.72)(612.2872, 1958.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"1","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Mesoporphyrin IX -6.894","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=46.49, db=46.49, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ]","CAS Number":"493-90-3","ChEBI ID":"","Compound Name":"Mesoporphyrin IX -6.894","Ionization mode":"-","Mass":"612.29","Retention Time":"6.894","Score":"46.49","KEGG ID":"","MS1 Composite Spectrum":"(611.2827, 4871.08)(612.286, 1897.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"1","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Mesoporphyrin IX -7.733","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=70.53, db=70.53, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ]","CAS Number":"493-90-3","ChEBI ID":"","Compound Name":"Mesoporphyrin IX -7.733","Ionization mode":"-","Mass":"566.2895","Retention Time":"7.733","Score":"70.53","KEGG ID":"","MS1 Composite Spectrum":"(565.2823, 1617.78)(566.2866, 695.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"1","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Mesoporphyrin IX -8.035","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=74.49, db=74.49, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ]","CAS Number":"493-90-3","ChEBI ID":"","Compound Name":"Mesoporphyrin IX -8.035","Ionization mode":"-","Mass":"566.2895","Retention Time":"8.035","Score":"74.49","KEGG ID":"","MS1 Composite Spectrum":"(565.2823, 2467.42)(566.2863, 939.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"1","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Met Ala","Annotations":"Met Ala [ C8 H16 N2 O3 S, overall=39.60, db=39.60, METLIN ID=23949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Ala","Ionization mode":"+","Mass":"110.0427","Retention Time":"1.627","Score":"39.6","KEGG ID":"","MS1 Composite Spectrum":"(128.0761, 1911.83)(238.1206, 2472.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Arg Pro","Annotations":"Met Arg Pro [ C16 H30 N6 O4 S, overall=69.84, db=69.84, METLIN ID=20097 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Arg Pro","Ionization mode":"-","Mass":"448.211","Retention Time":"7.262","Score":"69.84","KEGG ID":"","MS1 Composite Spectrum":"(447.2037, 3430.92)(448.2075, 866.58)(449.2024, 1074.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Asn His -3.026","Annotations":"Met Asn His [ C15 H24 N6 O5 S, overall=44.29, db=44.29, METLIN ID=23081 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Asn His -3.026","Ionization mode":"-","Mass":"400.1568","Retention Time":"3.026","Score":"44.29","KEGG ID":"","MS1 Composite Spectrum":"(399.1496, 1978.15)(445.155, 6389.36)(446.1586, 1161.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Cys Lys","Annotations":"Met Cys Lys [ C14 H28 N4 O4 S2, overall=57.99, db=57.99, METLIN ID=21845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Cys Lys","Ionization mode":"-","Mass":"426.1623","Retention Time":"3.665","Score":"57.99","KEGG ID":"","MS1 Composite Spectrum":"(425.1551, 8991.26)(426.1574, 1951.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N4 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Gln Gln","Annotations":"Met Gln Gln [ C15 H27 N5 O6 S, overall=66.39, db=66.39, METLIN ID=20239 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Gln Gln","Ionization mode":"+","Mass":"405.1694","Retention Time":"6.306","Score":"66.39","KEGG ID":"","MS1 Composite Spectrum":"(406.1767, 8956.51)(407.1798, 2135.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N5 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Gly Cys","Annotations":"Met Gly Cys [ C10 H19 N3 O4 S2, overall=41.74, db=41.74, METLIN ID=23548 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Gly Cys","Ionization mode":"+","Mass":"309.0822","Retention Time":"3.167","Score":"41.74","KEGG ID":"","MS1 Composite Spectrum":"(310.0895, 4768.9)(311.0827, 1486.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N3 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Gly Tyr","Annotations":"Met Gly Tyr [ C16 H23 N3 O5 S, overall=98.01, db=98.01, METLIN ID=18596 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Gly Tyr","Ionization mode":"+","Mass":"386.1625","Retention Time":"4.081","Score":"98.01","KEGG ID":"","MS1 Composite Spectrum":"(387.1698, 55025.81)(388.1725, 11978.16)(389.1708, 4158.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Met","Annotations":"Met Met [ C10 H20 N2 O3 S2, overall=51.42, db=51.42, METLIN ID=23875 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Met","Ionization mode":"+","Mass":"280.0933","Retention Time":"3.314","Score":"51.42","KEGG ID":"","MS1 Composite Spectrum":"(281.1006, 10470.52)(282.1032, 2453.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Met Arg","Annotations":"Met Met Arg [ C16 H32 N6 O4 S2, overall=46.87, db=46.87, METLIN ID=21201 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Met Arg","Ionization mode":"+","Mass":"453.2219","Retention Time":"3.428","Score":"46.87","KEGG ID":"","MS1 Composite Spectrum":"(454.2292, 3600.71)(455.2277, 1570.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 N6 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Pro Met","Annotations":"Met Pro Met [ C15 H27 N3 O4 S2, overall=44.05, db=44.05, METLIN ID=23080 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Pro Met","Ionization mode":"+","Mass":"377.1433","Retention Time":"0.937","Score":"44.05","KEGG ID":"","MS1 Composite Spectrum":"(378.1505, 4433.49)(379.1656, 1320.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Tyr Leu","Annotations":"Met Tyr Leu [ C20 H31 N3 O5 S, overall=61.03, db=61.03, METLIN ID=17439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Tyr Leu","Ionization mode":"+","Mass":"447.1824","Retention Time":"4.358","Score":"61.03","KEGG ID":"","MS1 Composite Spectrum":"(448.1897, 32336.4)(449.1932, 5529.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met-Abu-OH","Annotations":"Met-Abu-OH [ C14 H18 N2 O6 S, overall=54.42, db=54.42, METLIN ID=65293 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met-Abu-OH","Ionization mode":"-","Mass":"342.0913","Retention Time":"1.611","Score":"54.42","KEGG ID":"","MS1 Composite Spectrum":"(341.084, 6488.37)(342.0836, 1175.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +1.576","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=97.21, db=97.21, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +1.576","Ionization mode":"+","Mass":"236.1532","Retention Time":"1.576","Score":"97.21","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1605, 90464.76)(238.1637, 13548.7)(239.166, 451.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +1.629","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=96.15, db=96.15, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +1.629","Ionization mode":"+","Mass":"236.1534","Retention Time":"1.629","Score":"96.15","KEGG ID":"C17723","MS1 Composite Spectrum":"(259.1442, 1396.77)(237.1607, 217214.52)(238.1639, 31587.49)(239.1652, 2606.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +2.992","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=57.41, db=57.41, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +2.992","Ionization mode":"+","Mass":"236.1533","Retention Time":"2.992","Score":"57.41","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1606, 8591.11)(238.1607, 2475.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +3.86","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=67.74, db=67.74, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +3.86","Ionization mode":"+","Mass":"236.1529","Retention Time":"3.86","Score":"67.74","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1602, 5642.02)(238.1618, 1408.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +3.882","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=46.35, db=46.35, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +3.882","Ionization mode":"+","Mass":"254.1633","Retention Time":"3.882","Score":"46.35","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1603, 5938.88)(255.1697, 1926.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl +3.848","Annotations":"Metalaxyl [ C15 H21 N O4, overall=48.88, db=48.88, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl +3.848","Ionization mode":"+","Mass":"279.1486","Retention Time":"3.848","Score":"48.88","KEGG ID":"C10947","MS1 Composite Spectrum":"(280.1559, 4205.24)(281.1498, 1511.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl +3.974","Annotations":"Metalaxyl [ C15 H21 N O4, overall=47.12, db=47.12, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl +3.974","Ionization mode":"+","Mass":"279.1474","Retention Time":"3.974","Score":"47.12","KEGG ID":"C10947","MS1 Composite Spectrum":"(262.144, 2323.75)(280.1547, 4279.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl +4.737","Annotations":"Metalaxyl [ C15 H21 N O4, overall=80.57, db=80.57, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl +4.737","Ionization mode":"+","Mass":"296.1739","Retention Time":"4.737","Score":"80.57","KEGG ID":"C10947","MS1 Composite Spectrum":"(297.1812, 12532.27)(298.185, 2698.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl +5.02","Annotations":"Metalaxyl [ C15 H21 N O4, overall=95.11, db=95.11, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl +5.02","Ionization mode":"+","Mass":"279.1477","Retention Time":"5.02","Score":"95.11","KEGG ID":"C10947","MS1 Composite Spectrum":"(280.155, 33079.58)(281.1577, 4927.32)(282.1578, 1335.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl +5.496","Annotations":"Metalaxyl [ C15 H21 N O4, overall=51.69, db=51.69, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl +5.496","Ionization mode":"+","Mass":"279.1484","Retention Time":"5.496","Score":"51.69","KEGG ID":"C10947","MS1 Composite Spectrum":"(280.1557, 9663.75)(281.1484, 2949.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl-M +4.203","Annotations":"Metalaxyl-M [ C15 H21 N O4, overall=15.29, db=15.29, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ]","CAS Number":"70630-17-0","ChEBI ID":"","Compound Name":"Metalaxyl-M +4.203","Ionization mode":"+","Mass":"279.1474","Retention Time":"4.203","Score":"15.29","KEGG ID":"C18626","MS1 Composite Spectrum":"(302.1355, 1382.43)(297.1812, 16614.86)(298.1841, 2246.76)(299.1716, 13355.42)(300.1751, 2784.04)(301.1715, 868.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl-M +4.486","Annotations":"Metalaxyl-M [ C15 H21 N O4, overall=72.01, db=72.01, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ]","CAS Number":"70630-17-0","ChEBI ID":"","Compound Name":"Metalaxyl-M +4.486","Ionization mode":"+","Mass":"279.1478","Retention Time":"4.486","Score":"72.01","KEGG ID":"C18626","MS1 Composite Spectrum":"(280.1563, 1768.28)(297.1814, 14263.92)(298.183, 3577.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +3.164","Annotations":"Metamitron [ C10 H10 N4 O, overall=85.96, db=85.96, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +3.164","Ionization mode":"+","Mass":"202.0852","Retention Time":"3.164","Score":"85.96","KEGG ID":"C10930","MS1 Composite Spectrum":"(185.0821, 7582.93)(186.0818, 1532.37)(427.1592, 1981.64)(203.0924, 18329.51)(204.0958, 2049.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +4.581","Annotations":"Metamitron [ C10 H10 N4 O, overall=47.46, db=47.46, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +4.581","Ionization mode":"+","Mass":"202.0853","Retention Time":"4.581","Score":"47.46","KEGG ID":"C10930","MS1 Composite Spectrum":"(225.0745, 4971.35)(203.0927, 2823.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +5.041","Annotations":"Metamitron [ C10 H10 N4 O, overall=47.46, db=47.46, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +5.041","Ionization mode":"+","Mass":"202.0851","Retention Time":"5.041","Score":"47.46","KEGG ID":"C10930","MS1 Composite Spectrum":"(225.0745, 6812.08)(220.1187, 3502.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metanephrine","Annotations":"Metanephrine [ C10 H15 N O3, overall=54.65, db=54.65, CAS ID=5001-33-2, KEGG ID=C05588, METLIN ID=65, HMP ID=HMDB04063 ]","CAS Number":"5001-33-2","ChEBI ID":"","Compound Name":"Metanephrine","Ionization mode":"+","Mass":"197.1074","Retention Time":"3.619","Score":"54.65","KEGG ID":"C05588","MS1 Composite Spectrum":"(198.1147, 4810.84)(199.1084, 1195.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O3","Frequency":"1","HMP ID":"HMDB04063","LMP ID":""},{"Metabolite":"Metanephrine +5.082","Annotations":"Metanephrine [ C10 H15 N O3, overall=41.70, db=41.70, CAS ID=5001-33-2, KEGG ID=C05588, METLIN ID=65, HMP ID=HMDB04063 ]","CAS Number":"5001-33-2","ChEBI ID":"","Compound Name":"Metanephrine +5.082","Ionization mode":"+","Mass":"197.1062","Retention Time":"5.082","Score":"41.7","KEGG ID":"C05588","MS1 Composite Spectrum":"(180.1026, 2072.43)(198.1136, 5647.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O3","Frequency":"1","HMP ID":"HMDB04063","LMP ID":""},{"Metabolite":"Metanephrine +5.107","Annotations":"Metanephrine [ C10 H15 N O3, overall=42.65, db=42.65, CAS ID=5001-33-2, KEGG ID=C05588, METLIN ID=65, HMP ID=HMDB04063 ]","CAS Number":"5001-33-2","ChEBI ID":"","Compound Name":"Metanephrine +5.107","Ionization mode":"+","Mass":"180.0797","Retention Time":"5.107","Score":"42.65","KEGG ID":"C05588","MS1 Composite Spectrum":"(198.1135, 4982.24)(378.1932, 2018.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O3","Frequency":"1","HMP ID":"HMDB04063","LMP ID":""},{"Metabolite":"Meteloidine +4.855","Annotations":"Meteloidine [ C13 H21 N O4, overall=52.87, db=52.87, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ]","CAS Number":"526-13-6","ChEBI ID":"","Compound Name":"Meteloidine +4.855","Ionization mode":"+","Mass":"255.1488","Retention Time":"4.855","Score":"52.87","KEGG ID":"C10861","MS1 Composite Spectrum":"(256.156, 6334.65)(257.1554, 1859.91)(273.1828, 1976.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methanesulfonic acid","Annotations":"Methanesulfonic acid [ C H4 O3 S, overall=46.63, db=46.63, CAS ID=75-75-2, KEGG ID=C11145, METLIN ID=68873 ]","CAS Number":"75-75-2","ChEBI ID":"","Compound Name":"Methanesulfonic acid","Ionization mode":"-","Mass":"95.9876","Retention Time":"0.913","Score":"46.63","KEGG ID":"C11145","MS1 Composite Spectrum":"(94.9802, 3174.47)(155.0016, 4802.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methenolone","Annotations":"Methenolone [ C20 H30 O2, overall=24.55, db=24.55, Lipid ID=LMST02020028, METLIN ID=41847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methenolone","Ionization mode":"+","Mass":"302.2217","Retention Time":"11.04","Score":"24.55","KEGG ID":"","MS1 Composite Spectrum":"(303.2306, 1403.95)(320.2554, 6917.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST02020028"},{"Metabolite":"Methenolone +11.256","Annotations":"Methenolone [ C20 H30 O2, overall=61.99, db=61.99, Lipid ID=LMST02020028, METLIN ID=41847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methenolone +11.256","Ionization mode":"+","Mass":"302.2251","Retention Time":"11.256","Score":"61.99","KEGG ID":"","MS1 Composite Spectrum":"(303.2324, 4878.25)(304.2454, 1012.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST02020028"},{"Metabolite":"Methenolone +8.988","Annotations":"Methenolone [ C20 H30 O2, overall=69.52, db=69.52, Lipid ID=LMST02020028, METLIN ID=41847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methenolone +8.988","Ionization mode":"+","Mass":"302.2246","Retention Time":"8.988","Score":"69.52","KEGG ID":"","MS1 Composite Spectrum":"(303.2319, 2035.39)(304.2433, 429.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST02020028"},{"Metabolite":"Methicillin","Annotations":"Methicillin [ C17 H20 N2 O6 S, overall=49.79, db=49.79, CAS ID=61-32-5, KEGG ID=C07177, METLIN ID=66601 ]","CAS Number":"61-32-5","ChEBI ID":"","Compound Name":"Methicillin","Ionization mode":"-","Mass":"426.1133","Retention Time":"3.262","Score":"49.79","KEGG ID":"C07177","MS1 Composite Spectrum":"(425.106, 3323.39)(426.1089, 1179.35)(427.1026, 1142.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methiothepin","Annotations":"Methiothepin [ C20 H24 N2 S2, overall=47.32, db=47.32, CAS ID=20229-30-5, METLIN ID=44645 ]","CAS Number":"20229-30-5","ChEBI ID":"","Compound Name":"Methiothepin","Ionization mode":"+","Mass":"356.1381","Retention Time":"4.327","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(357.1461, 1517.06)(374.1716, 2347.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methitural +4.717","Annotations":"Methitural [ C12 H20 N2 O2 S2, overall=98.07, db=98.07, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ]","CAS Number":"467-43-6","ChEBI ID":"","Compound Name":"Methitural +4.717","Ionization mode":"+","Mass":"288.0971","Retention Time":"4.717","Score":"98.07","KEGG ID":"C07558","MS1 Composite Spectrum":"(289.1044, 78899.3)(290.1073, 12885.35)(291.1019, 7610.59)(292.1091, 706.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methitural -1.614","Annotations":"Methitural [ C12 H20 N2 O2 S2, overall=66.62, db=66.62, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ]","CAS Number":"467-43-6","ChEBI ID":"","Compound Name":"Methitural -1.614","Ionization mode":"-","Mass":"348.1174","Retention Time":"1.614","Score":"66.62","KEGG ID":"C07558","MS1 Composite Spectrum":"(347.1101, 7685.95)(348.113, 1552.28)(349.106, 4343.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methitural -3.161","Annotations":"Methitural [ C12 H20 N2 O2 S2, overall=64.46, db=64.46, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ]","CAS Number":"467-43-6","ChEBI ID":"","Compound Name":"Methitural -3.161","Ionization mode":"-","Mass":"348.1174","Retention Time":"3.161","Score":"64.46","KEGG ID":"C07558","MS1 Composite Spectrum":"(347.1101, 3305.85)(348.1102, 763.03)(349.1084, 1269.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methitural -4.706","Annotations":"Methitural [ C12 H20 N2 O2 S2, overall=90.91, db=90.91, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ]","CAS Number":"467-43-6","ChEBI ID":"","Compound Name":"Methitural -4.706","Ionization mode":"-","Mass":"288.0955","Retention Time":"4.706","Score":"90.91","KEGG ID":"C07558","MS1 Composite Spectrum":"(287.0882, 5008.93)(288.0913, 922.23)(289.084, 538.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methocarbamol +4.77","Annotations":"Methocarbamol [ C11 H15 N O5, overall=41.38, db=41.38, METLIN ID=43251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methocarbamol +4.77","Ionization mode":"+","Mass":"241.097","Retention Time":"4.77","Score":"41.38","KEGG ID":"","MS1 Composite Spectrum":"(224.0937, 1916.57)(264.0855, 2238.21)(242.1048, 1776.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methoprotryne","Annotations":"Methoprotryne [ C11 H21 N5 O S, overall=58.55, db=58.55, CAS ID=841-06-5, KEGG ID=C19104, METLIN ID=72846 ]","CAS Number":"841-06-5","ChEBI ID":"","Compound Name":"Methoprotryne","Ionization mode":"+","Mass":"293.128","Retention Time":"3.325","Score":"58.55","KEGG ID":"C19104","MS1 Composite Spectrum":"(294.1353, 4571.95)(295.1381, 1834.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N5 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methoxyfenozide","Annotations":"Methoxyfenozide [ C22 H28 N2 O3, overall=57.45, db=57.45, CAS ID=161050-58-4, KEGG ID=C18525, METLIN ID=72331 ]","CAS Number":"161050-58-4","ChEBI ID":"","Compound Name":"Methoxyfenozide","Ionization mode":"+","Mass":"385.2358","Retention Time":"5.66","Score":"57.45","KEGG ID":"C18525","MS1 Composite Spectrum":"(386.2431, 50357.06)(387.2446, 2847.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 2-benzamidoacetate","Annotations":"methyl 2-benzamidoacetate [ C10 H11 N O3, overall=39.52, db=39.52, CAS ID=1205-08-9, METLIN ID=24095, HMP ID=HMDB00859 ]","CAS Number":"1205-08-9","ChEBI ID":"","Compound Name":"methyl 2-benzamidoacetate","Ionization mode":"+","Mass":"193.0759","Retention Time":"1.339","Score":"39.52","KEGG ID":"","MS1 Composite Spectrum":"(194.0825, 2741.49)(211.1116, 1309.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O3","Frequency":"1","HMP ID":"HMDB00859","LMP ID":""},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +5.336","Annotations":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=43.19, db=43.19, Lipid ID=LMFA01050151, METLIN ID=74529 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +5.336","Ionization mode":"+","Mass":"327.208","Retention Time":"5.336","Score":"43.19","KEGG ID":"","MS1 Composite Spectrum":"(328.2152, 30906.95)(329.2174, 2883.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050151"},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +9.676","Annotations":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=98.86, db=98.86, Lipid ID=LMFA01050151, METLIN ID=74529 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +9.676","Ionization mode":"+","Mass":"332.1603","Retention Time":"9.676","Score":"98.86","KEGG ID":"","MS1 Composite Spectrum":"(333.1675, 72974.62)(334.1714, 13580.99)(335.1756, 2182.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050151"},{"Metabolite":"methyl 9,12-dihydroxy-13-oxo-10-octadecenoate","Annotations":"methyl 9,12-dihydroxy-13-oxo-10-octadecenoate [ C19 H34 O5, overall=43.00, db=43.00, Lipid ID=LMFA01050149, METLIN ID=74527 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 9,12-dihydroxy-13-oxo-10-octadecenoate","Ionization mode":"+","Mass":"342.2422","Retention Time":"11.489","Score":"43","KEGG ID":"","MS1 Composite Spectrum":"(365.2319, 1815.24)(360.2757, 3152.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H34 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050149"},{"Metabolite":"methyl 9,12-dihydroxy-13-oxo-10-octadecenoate +11.543","Annotations":"methyl 9,12-dihydroxy-13-oxo-10-octadecenoate [ C19 H34 O5, overall=64.28, db=64.28, Lipid ID=LMFA01050149, METLIN ID=74527 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 9,12-dihydroxy-13-oxo-10-octadecenoate +11.543","Ionization mode":"+","Mass":"342.2401","Retention Time":"11.543","Score":"64.28","KEGG ID":"","MS1 Composite Spectrum":"(365.228, 2249.28)(360.2744, 5188.07)(361.2755, 1670.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H34 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050149"},{"Metabolite":"Methyl acetate -1.858","Annotations":"Methyl acetate [ C3 H6 O2, overall=59.00, db=59.00, CAS ID=79-20-9, KEGG ID=C17530, METLIN ID=71762 ]","CAS Number":"79-20-9","ChEBI ID":"","Compound Name":"Methyl acetate -1.858","Ionization mode":"-","Mass":"74.0391","Retention Time":"1.858","Score":"59","KEGG ID":"C17530","MS1 Composite Spectrum":"(73.0318, 13382.62)(74.0347, 632.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl acetyl ricinoleate +12.089","Annotations":"Methyl acetyl ricinoleate [ C21 H38 O4, overall=82.39, db=82.39, CAS ID=140-03-4, KEGG ID=C12280, METLIN ID=69409 ]","CAS Number":"140-03-4","ChEBI ID":"","Compound Name":"Methyl acetyl ricinoleate +12.089","Ionization mode":"+","Mass":"354.2777","Retention Time":"12.089","Score":"82.39","KEGG ID":"C12280","MS1 Composite Spectrum":"(355.285, 6391.03)(356.2881, 1570.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H38 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl Gamboginate","Annotations":"Methyl Gamboginate [ C39 H47 Cl O7, overall=47.36, db=47.36, CAS ID=, METLIN ID=44534 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl Gamboginate","Ionization mode":"-","Mass":"708.3093","Retention Time":"4.331","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(707.302, 3814.59)(708.3063, 1636.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H47 Cl O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl jasmonate","Annotations":"Methyl jasmonate [ C13 H20 O3, overall=83.20, db=83.20, Lipid ID=LMFA02020010, CAS ID=39924-52-2, KEGG ID=C11512, METLIN ID=3361 ]","CAS Number":"39924-52-2","ChEBI ID":"","Compound Name":"Methyl jasmonate","Ionization mode":"+","Mass":"246.1223","Retention Time":"2.442","Score":"83.2","KEGG ID":"C11512","MS1 Composite Spectrum":"(247.1295, 11490.07)(248.1334, 1668.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02020010"},{"Metabolite":"Methyl Orsellinate -5.096","Annotations":"Methyl Orsellinate [ C9 H10 O4, overall=84.72, db=84.72, CAS ID=3187-58-4, METLIN ID=44470 ]","CAS Number":"3187-58-4","ChEBI ID":"","Compound Name":"Methyl Orsellinate -5.096","Ionization mode":"-","Mass":"182.0576","Retention Time":"5.096","Score":"84.72","KEGG ID":"","MS1 Composite Spectrum":"(181.0503, 13309.37)(182.0542, 1628.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl oxalate +1.843","Annotations":"Methyl oxalate [ C4 H6 O4, overall=46.96, db=46.96, CAS ID=553-90-2, KEGG ID=C10900, METLIN ID=68670 ]","CAS Number":"553-90-2","ChEBI ID":"","Compound Name":"Methyl oxalate +1.843","Ionization mode":"+","Mass":"118.0269","Retention Time":"1.843","Score":"46.96","KEGG ID":"C10900","MS1 Composite Spectrum":"(119.0342, 3604.48)(136.0608, 3268.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside","Annotations":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=32.79, db=32.79, KEGG ID=C04698, METLIN ID=66242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside","Ionization mode":"+","Mass":"357.1623","Retention Time":"1.626","Score":"32.79","KEGG ID":"C04698","MS1 Composite Spectrum":"(358.1696, 2703.35)(359.1752, 2178.2)(360.1686, 4248.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +0.931","Annotations":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=44.46, db=44.46, KEGG ID=C04698, METLIN ID=66242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +0.931","Ionization mode":"+","Mass":"340.1361","Retention Time":"0.931","Score":"44.46","KEGG ID":"C04698","MS1 Composite Spectrum":"(363.1262, 4187.5)(341.1432, 16872.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +4.809","Annotations":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=47.40, db=47.40, KEGG ID=C04698, METLIN ID=66242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +4.809","Ionization mode":"+","Mass":"357.1613","Retention Time":"4.809","Score":"47.4","KEGG ID":"C04698","MS1 Composite Spectrum":"(358.1685, 6168.48)(359.169, 1999.92)(360.1762, 1460.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside -0.925","Annotations":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=60.14, db=60.14, KEGG ID=C04698, METLIN ID=66242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside -0.925","Ionization mode":"-","Mass":"340.1345","Retention Time":"0.925","Score":"60.14","KEGG ID":"C04698","MS1 Composite Spectrum":"(339.1278, 4744.39)(340.1297, 1019.27)(385.1313, 1874.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate +1.618","Annotations":"Methyldopate [ C12 H17 N O4, overall=46.20, db=46.20, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +1.618","Ionization mode":"+","Mass":"239.1178","Retention Time":"1.618","Score":"46.2","KEGG ID":"","MS1 Composite Spectrum":"(240.1251, 6450.01)(241.1261, 2702.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate +3.876","Annotations":"Methyldopate [ C12 H17 N O4, overall=51.78, db=51.78, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +3.876","Ionization mode":"+","Mass":"239.1166","Retention Time":"3.876","Score":"51.78","KEGG ID":"","MS1 Composite Spectrum":"(240.1239, 8847.77)(241.1202, 2558.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate -4.085","Annotations":"Methyldopate [ C12 H17 N O4, overall=58.40, db=58.40, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate -4.085","Ionization mode":"-","Mass":"285.1211","Retention Time":"4.085","Score":"58.4","KEGG ID":"","MS1 Composite Spectrum":"(284.1138, 4243.73)(285.1145, 1148.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylmethionine sulfonium salt +3.107","Annotations":"Methylmethionine sulfonium salt [ C6 H14 N O2 S, overall=33.59, db=33.59, CAS ID=1115-84-0, KEGG ID=C04078, METLIN ID=66110 ]","CAS Number":"1115-84-0","ChEBI ID":"","Compound Name":"Methylmethionine sulfonium salt +3.107","Ionization mode":"+","Mass":"163.0687","Retention Time":"3.107","Score":"33.59","KEGG ID":"C04078","MS1 Composite Spectrum":"(164.0757, 1883.95)(344.1721, 1092.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylphenidate","Annotations":"Methylphenidate [ C14 H19 N O2, overall=75.86, db=75.86, CAS ID=113-45-1, KEGG ID=C07196, METLIN ID=1227 ]","CAS Number":"113-45-1","ChEBI ID":"","Compound Name":"Methylphenidate","Ionization mode":"+","Mass":"255.1227","Retention Time":"4.65","Score":"75.86","KEGG ID":"C07196","MS1 Composite Spectrum":"(256.13, 7418.21)(257.1338, 1636.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylphenidate +3.175","Annotations":"Methylphenidate [ C14 H19 N O2, overall=72.64, db=72.64, CAS ID=113-45-1, KEGG ID=C07196, METLIN ID=1227 ]","CAS Number":"113-45-1","ChEBI ID":"","Compound Name":"Methylphenidate +3.175","Ionization mode":"+","Mass":"255.1224","Retention Time":"3.175","Score":"72.64","KEGG ID":"C07196","MS1 Composite Spectrum":"(256.1297, 30225.24)(257.1368, 6080.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylphenidate +4.716","Annotations":"Methylphenidate [ C14 H19 N O2, overall=70.69, db=70.69, CAS ID=113-45-1, KEGG ID=C07196, METLIN ID=1227 ]","CAS Number":"113-45-1","ChEBI ID":"","Compound Name":"Methylphenidate +4.716","Ionization mode":"+","Mass":"233.1419","Retention Time":"4.716","Score":"70.69","KEGG ID":"C07196","MS1 Composite Spectrum":"(234.1491, 6000.76)(235.1499, 1357.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylprednisolone succinate","Annotations":"Methylprednisolone succinate [ C26 H34 O8, overall=91.17, db=91.17, CAS ID=2921-57-5, KEGG ID=C07907, METLIN ID=1235 ]","CAS Number":"2921-57-5","ChEBI ID":"","Compound Name":"Methylprednisolone succinate","Ionization mode":"-","Mass":"474.2237","Retention Time":"7.506","Score":"91.17","KEGG ID":"C07907","MS1 Composite Spectrum":"(473.2165, 23313.96)(474.2202, 7750.67)(475.2226, 1166.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylsuccinic acid -1.653","Annotations":"Methylsuccinic acid [ C5 H8 O4, overall=46.70, db=46.70, Lipid ID=LMFA01170119, CAS ID=498-21-5, KEGG ID=C08645, METLIN ID=3710, HMP ID=HMDB01844 ]","CAS Number":"498-21-5","ChEBI ID":"","Compound Name":"Methylsuccinic acid -1.653","Ionization mode":"-","Mass":"132.0416","Retention Time":"1.653","Score":"46.7","KEGG ID":"C08645","MS1 Composite Spectrum":"(323.0964, 1097.89)(131.0346, 1526.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O4","Frequency":"1","HMP ID":"HMDB01844","LMP ID":"LMFA01170119"},{"Metabolite":"Methylsynephrine","Annotations":"Methylsynephrine [ C10 H15 N O2, overall=58.60, db=58.60, METLIN ID=84982 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methylsynephrine","Ionization mode":"+","Mass":"181.1106","Retention Time":"1.34","Score":"58.6","KEGG ID":"","MS1 Composite Spectrum":"(182.1179, 4546.94)(183.1203, 1543.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylthiobenzoylglycine","Annotations":"Methylthiobenzoylglycine [ C9 H9 N O3 S, overall=96.54, db=96.54, CAS ID=, METLIN ID=2540 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methylthiobenzoylglycine","Ionization mode":"+","Mass":"211.031","Retention Time":"1.722","Score":"96.54","KEGG ID":"","MS1 Composite Spectrum":"(212.0383, 40134.56)(213.0413, 5131.08)(214.0361, 2170.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylthiobenzoylglycine +1.792","Annotations":"Methylthiobenzoylglycine [ C9 H9 N O3 S, overall=95.27, db=95.27, CAS ID=, METLIN ID=2540 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methylthiobenzoylglycine +1.792","Ionization mode":"+","Mass":"211.0311","Retention Time":"1.792","Score":"95.27","KEGG ID":"","MS1 Composite Spectrum":"(212.0383, 40749.27)(213.0419, 5141.37)(214.0364, 2196.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methylthiouracil","Annotations":"Methylthiouracil [ C5 H6 N2 O S, overall=82.25, db=82.25, CAS ID=56-04-2, KEGG ID=C19265, METLIN ID=44256 ]","CAS Number":"56-04-2","ChEBI ID":"","Compound Name":"Methylthiouracil","Ionization mode":"+","Mass":"159.0473","Retention Time":"3.24","Score":"82.25","KEGG ID":"C19265","MS1 Composite Spectrum":"(142.0434, 12693.76)(160.0547, 37270.52)(161.0601, 3763.42)(162.05, 2163.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metochlopramide +3.584","Annotations":"Metochlopramide [ C14 H22 Cl N3 O2, overall=48.59, db=48.59, CAS ID=364-62-5, KEGG ID=C07868, METLIN ID=1244 ]","CAS Number":"364-62-5","ChEBI ID":"","Compound Name":"Metochlopramide +3.584","Ionization mode":"+","Mass":"299.1391","Retention Time":"3.584","Score":"48.59","KEGG ID":"C07868","MS1 Composite Spectrum":"(300.1464, 5213.82)(301.1548, 2176.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 Cl N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metochlopramide +6.628","Annotations":"Metochlopramide [ C14 H22 Cl N3 O2, overall=56.38, db=56.38, CAS ID=364-62-5, KEGG ID=C07868, METLIN ID=1244 ]","CAS Number":"364-62-5","ChEBI ID":"","Compound Name":"Metochlopramide +6.628","Ionization mode":"+","Mass":"316.1679","Retention Time":"6.628","Score":"56.38","KEGG ID":"C07868","MS1 Composite Spectrum":"(317.1752, 16726.48)(318.1785, 4203.55)(319.1664, 14847.71)(320.1712, 3399.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 Cl N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metoprolol acid","Annotations":"Metoprolol acid [ C14 H21 N O4, overall=76.72, db=76.72, CAS ID=56392-14-4, METLIN ID=1254 ]","CAS Number":"56392-14-4","ChEBI ID":"","Compound Name":"Metoprolol acid","Ionization mode":"+","Mass":"289.1278","Retention Time":"2.433","Score":"76.72","KEGG ID":"","MS1 Composite Spectrum":"(290.1351, 9412.17)(291.1381, 1873.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metoprolol acid +1.269","Annotations":"Metoprolol acid [ C14 H21 N O4, overall=79.60, db=79.60, CAS ID=56392-14-4, METLIN ID=1254 ]","CAS Number":"56392-14-4","ChEBI ID":"","Compound Name":"Metoprolol acid +1.269","Ionization mode":"+","Mass":"307.1386","Retention Time":"1.269","Score":"79.6","KEGG ID":"","MS1 Composite Spectrum":"(290.1353, 15861.45)(291.1414, 2758.11)(292.1401, 1428.66)(308.1462, 1360.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metoprolol acid +3.82","Annotations":"Metoprolol acid [ C14 H21 N O4, overall=60.73, db=60.73, CAS ID=56392-14-4, METLIN ID=1254 ]","CAS Number":"56392-14-4","ChEBI ID":"","Compound Name":"Metoprolol acid +3.82","Ionization mode":"+","Mass":"289.1309","Retention Time":"3.82","Score":"60.73","KEGG ID":"","MS1 Composite Spectrum":"(290.1381, 5249.51)(291.1414, 1753.36)(292.1293, 1419.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metribuzin","Annotations":"Metribuzin [ C8 H14 N4 O S, overall=29.13, db=29.13, CAS ID=21087-64-9, KEGG ID=C14332, METLIN ID=69972 ]","CAS Number":"21087-64-9","ChEBI ID":"","Compound Name":"Metribuzin","Ionization mode":"+","Mass":"214.0909","Retention Time":"3.431","Score":"29.13","KEGG ID":"C14332","MS1 Composite Spectrum":"(232.1249, 1653.34)(446.2153, 1618.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N4 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mexacarbate +3.606","Annotations":"Mexacarbate [ C12 H18 N2 O2, overall=36.57, db=36.57, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ]","CAS Number":"315-18-4","ChEBI ID":"","Compound Name":"Mexacarbate +3.606","Ionization mode":"+","Mass":"222.1376","Retention Time":"3.606","Score":"36.57","KEGG ID":"C18952","MS1 Composite Spectrum":"(223.1449, 20544.61)(224.138, 7644.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mexacarbate +3.609","Annotations":"Mexacarbate [ C12 H18 N2 O2, overall=46.52, db=46.52, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ]","CAS Number":"315-18-4","ChEBI ID":"","Compound Name":"Mexacarbate +3.609","Ionization mode":"+","Mass":"111.0686","Retention Time":"3.609","Score":"46.52","KEGG ID":"C18952","MS1 Composite Spectrum":"(112.0756, 3089.3)(223.1446, 14160.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mezerein","Annotations":"Mezerein [ C38 H38 O10, overall=62.98, db=62.98, CAS ID=34807-41-5, KEGG ID=C09134, METLIN ID=67456 ]","CAS Number":"34807-41-5","ChEBI ID":"","Compound Name":"Mezerein","Ionization mode":"-","Mass":"714.2697","Retention Time":"3.722","Score":"62.98","KEGG ID":"C09134","MS1 Composite Spectrum":"(713.2625, 3162.53)(714.2672, 662.77)(715.263, 884.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H38 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mezerein -3.95","Annotations":"Mezerein [ C38 H38 O10, overall=63.76, db=63.76, CAS ID=34807-41-5, KEGG ID=C09134, METLIN ID=67456 ]","CAS Number":"34807-41-5","ChEBI ID":"","Compound Name":"Mezerein -3.95","Ionization mode":"-","Mass":"714.2703","Retention Time":"3.95","Score":"63.76","KEGG ID":"C09134","MS1 Composite Spectrum":"(713.2631, 3111.91)(714.2667, 1377.99)(715.2634, 1671.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H38 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MG(16:0/0:0/0:0)[rac] -13.109","Annotations":"MG(16:0/0:0/0:0)[rac] [ C19 H38 O4, overall=75.22, db=75.22, Lipid ID=LMGL01010001, METLIN ID=75555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:0/0:0/0:0)[rac] -13.109","Ionization mode":"-","Mass":"376.2816","Retention Time":"13.109","Score":"75.22","KEGG ID":"","MS1 Composite Spectrum":"(375.2743, 2915.77)(376.2781, 815.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 O4","Frequency":"1","HMP ID":"","LMP ID":"LMGL01010001"},{"Metabolite":"MGDG-O(16:3(7Z,10Z,13Z))","Annotations":"MGDG-O(16:3(7Z,10Z,13Z)) [ C43 H68 O11, overall=32.22, db=32.22, Lipid ID=LMGL05010027, METLIN ID=75585 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MGDG-O(16:3(7Z,10Z,13Z))","Ionization mode":"+","Mass":"760.4818","Retention Time":"0.901","Score":"32.22","KEGG ID":"","MS1 Composite Spectrum":"(783.4729, 6913.23)(778.5139, 8179.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H68 O11","Frequency":"1","HMP ID":"","LMP ID":"LMGL05010027"},{"Metabolite":"M-Hydroxydesmethylgliquidone","Annotations":"M-Hydroxydesmethylgliquidone [ C26 H31 N3 O7 S, overall=54.73, db=54.73, CAS ID=58523-24-3, METLIN ID=3126 ]","CAS Number":"58523-24-3","ChEBI ID":"","Compound Name":"M-Hydroxydesmethylgliquidone","Ionization mode":"-","Mass":"575.1931","Retention Time":"10.002","Score":"54.73","KEGG ID":"","MS1 Composite Spectrum":"(574.1858, 2897.4)(575.1872, 1695.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H31 N3 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Miconazole -4.637","Annotations":"Miconazole [ C18 H14 Cl4 N2 O, overall=67.46, db=67.46, CAS ID=22916-47-8, KEGG ID=C07223, METLIN ID=1283 ]","CAS Number":"22916-47-8","ChEBI ID":"","Compound Name":"Miconazole -4.637","Ionization mode":"-","Mass":"413.9853","Retention Time":"4.637","Score":"67.46","KEGG ID":"C07223","MS1 Composite Spectrum":"(412.978, 8266.57)(413.9798, 1516.35)(414.9751, 1015.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 Cl4 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Microcystin RA","Annotations":"Microcystin RA [ C46 H68 N10 O12, overall=51.47, db=51.47, KEGG ID=C19996, METLIN ID=73481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Microcystin RA","Ionization mode":"-","Mass":"952.498","Retention Time":"9.236","Score":"51.47","KEGG ID":"C19996","MS1 Composite Spectrum":"(951.4907, 2029.43)(952.4945, 1243.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H68 N10 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin -7.757","Annotations":"Microlenin [ C29 H34 O7, overall=69.34, db=69.34, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -7.757","Ionization mode":"-","Mass":"540.2348","Retention Time":"7.757","Score":"69.34","KEGG ID":"C09510","MS1 Composite Spectrum":"(539.2275, 2968.15)(540.2316, 1161.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Micropine","Annotations":"Micropine [ C16 H27 N O2, overall=58.55, db=58.55, Lipid ID=LMSP01080050, METLIN ID=53950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Micropine","Ionization mode":"+","Mass":"282.2315","Retention Time":"5.205","Score":"58.55","KEGG ID":"","MS1 Composite Spectrum":"(283.2388, 23894.93)(284.234, 4546.77)(285.2359, 2794.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080050"},{"Metabolite":"Micropine +6.037","Annotations":"Micropine [ C16 H27 N O2, overall=72.27, db=72.27, Lipid ID=LMSP01080050, METLIN ID=53950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Micropine +6.037","Ionization mode":"+","Mass":"282.2315","Retention Time":"6.037","Score":"72.27","KEGG ID":"","MS1 Composite Spectrum":"(283.2388, 21625.68)(284.2424, 2336.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080050"},{"Metabolite":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- -6.391","Annotations":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- [ C17 H28 N2 O8, overall=80.95, db=80.95, CAS ID=, METLIN ID=1766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- -6.391","Ionization mode":"-","Mass":"388.1848","Retention Time":"6.391","Score":"80.95","KEGG ID":"","MS1 Composite Spectrum":"(387.1775, 4897.68)(388.182, 1038.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MID41944:1?-hydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1?-hydroxy-20-oxo-22,23,24,25,26,27","Annotations":"MID41944:1?-hydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1?-hydroxy-20-oxo-22,23,24,25,26,27 [ C21 H30 O3, overall=57.78, db=57.78, Lipid ID=LMST03020003, METLIN ID=41944 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID41944:1?-hydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1?-hydroxy-20-oxo-22,23,24,25,26,27","Ionization mode":"+","Mass":"352.2042","Retention Time":"4.666","Score":"57.78","KEGG ID":"","MS1 Composite Spectrum":"(353.2115, 5222.43)(354.2128, 1576.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST03020003"},{"Metabolite":"MID41972:1?-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-methylsulfonyl-25,26","Annotations":"MID41972:1?-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-methylsulfonyl-25,26 [ C25 H40 O4 S, overall=64.69, db=64.69, Lipid ID=LMST03020031, METLIN ID=41972 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID41972:1?-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-methylsulfonyl-25,26","Ionization mode":"-","Mass":"482.2715","Retention Time":"9.066","Score":"64.69","KEGG ID":"","MS1 Composite Spectrum":"(481.2642, 2465.31)(482.2661, 812.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O4 S","Frequency":"1","HMP ID":"","LMP ID":"LMST03020031"},{"Metabolite":"MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp","Annotations":"MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp [ C26 H43 O3 P, overall=63.59, db=63.59, Lipid ID=LMST03020071, METLIN ID=42011 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp","Ionization mode":"+","Mass":"434.2946","Retention Time":"9.874","Score":"63.59","KEGG ID":"","MS1 Composite Spectrum":"(435.3013, 7482.6)(436.317, 2280.38)(452.3326, 1565.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 O3 P","Frequency":"1","HMP ID":"","LMP ID":"LMST03020071"},{"Metabolite":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26","Annotations":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 [ C27 H31 F7 O2, overall=57.82, db=57.82, Lipid ID=LMST03020076, METLIN ID=42016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26","Ionization mode":"+","Mass":"520.224","Retention Time":"7.387","Score":"57.82","KEGG ID":"","MS1 Composite Spectrum":"(521.2313, 5259.99)(522.2363, 1869.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H31 F7 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST03020076"},{"Metabolite":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.375","Annotations":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 [ C27 H31 F7 O2, overall=90.00, db=90.00, Lipid ID=LMST03020076, METLIN ID=42016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.375","Ionization mode":"-","Mass":"520.2225","Retention Time":"7.375","Score":"90","KEGG ID":"","MS1 Composite Spectrum":"(519.2153, 12050.04)(520.2193, 3613.26)(521.2184, 1047.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H31 F7 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST03020076"},{"Metabolite":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.494","Annotations":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 [ C27 H31 F7 O2, overall=72.80, db=72.80, Lipid ID=LMST03020076, METLIN ID=42016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.494","Ionization mode":"-","Mass":"520.2225","Retention Time":"7.494","Score":"72.8","KEGG ID":"","MS1 Composite Spectrum":"(519.2153, 7335.59)(520.2182, 2630.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H31 F7 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST03020076"},{"Metabolite":"MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd -13.594","Annotations":"MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd [ C27 H40 O3, overall=70.09, db=70.09, Lipid ID=LMST03020105, METLIN ID=42045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd -13.594","Ionization mode":"-","Mass":"458.3047","Retention Time":"13.594","Score":"70.09","KEGG ID":"","MS1 Composite Spectrum":"(457.2974, 2652.89)(458.3021, 867.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H40 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST03020105"},{"Metabolite":"MID42092:1?,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1?,25-dihydroxy-9,11-didehydro-3-deoxych","Annotations":"MID42092:1?,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1?,25-dihydroxy-9,11-didehydro-3-deoxych [ C27 H42 O2, overall=30.71, db=30.71, Lipid ID=LMST03020154, METLIN ID=42092 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42092:1?,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1?,25-dihydroxy-9,11-didehydro-3-deoxych","Ionization mode":"+","Mass":"420.2978","Retention Time":"9.849","Score":"30.71","KEGG ID":"","MS1 Composite Spectrum":"(403.2947, 1893.58)(421.3049, 2714.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST03020154"},{"Metabolite":"MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t","Annotations":"MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t [ C29 H42 O4, overall=74.19, db=74.19, Lipid ID=LMST03020393, METLIN ID=42324 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t","Ionization mode":"+","Mass":"471.3355","Retention Time":"7.403","Score":"74.19","KEGG ID":"","MS1 Composite Spectrum":"(472.3428, 3180.02)(473.3465, 1177.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H42 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST03020393"},{"Metabolite":"MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t +7.881","Annotations":"MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t [ C29 H42 O4, overall=46.39, db=46.39, Lipid ID=LMST03020393, METLIN ID=42324 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t +7.881","Ionization mode":"+","Mass":"489.3454","Retention Time":"7.881","Score":"46.39","KEGG ID":"","MS1 Composite Spectrum":"(472.3414, 2487.02)(490.3534, 2253.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H42 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST03020393"},{"Metabolite":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2","Annotations":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 [ C29 H44 O4, overall=72.03, db=72.03, Lipid ID=LMST03020398, METLIN ID=42329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2","Ionization mode":"-","Mass":"502.3278","Retention Time":"10.026","Score":"72.03","KEGG ID":"","MS1 Composite Spectrum":"(501.3205, 8431.83)(502.3243, 2897.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST03020398"},{"Metabolite":"MID42465:(6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6,","Annotations":"MID42465:(6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6, [ C35 H49 N3 O3, overall=46.14, db=46.14, Lipid ID=LMST03020537, METLIN ID=42465 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42465:(6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6,","Ionization mode":"+","Mass":"581.357","Retention Time":"6.446","Score":"46.14","KEGG ID":"","MS1 Composite Spectrum":"(582.3643, 12506.6)(583.3643, 2780.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H49 N3 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST03020537"},{"Metabolite":"MID42471:1?,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1?,25-dihydroxy-25,25-diphenyl-26,27","Annotations":"MID42471:1?,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1?,25-dihydroxy-25,25-diphenyl-26,27 [ C37 H48 O3, overall=56.02, db=56.02, Lipid ID=LMST03020543, METLIN ID=42471 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42471:1?,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1?,25-dihydroxy-25,25-diphenyl-26,27","Ionization mode":"+","Mass":"562.344","Retention Time":"5.994","Score":"56.02","KEGG ID":"","MS1 Composite Spectrum":"(563.3513, 39092.05)(564.3552, 7918.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H48 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST03020543"},{"Metabolite":"MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr","Annotations":"MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr [ C26 H42 O3 S, overall=27.64, db=27.64, Lipid ID=LMST03020050, METLIN ID=57897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr","Ionization mode":"-","Mass":"434.2821","Retention Time":"9.372","Score":"27.64","KEGG ID":"","MS1 Composite Spectrum":"(433.2747, 1236.1)(479.2804, 1891.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O3 S","Frequency":"1","HMP ID":"","LMP ID":"LMST03020050"},{"Metabolite":"MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr -9.888","Annotations":"MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr [ C26 H42 O3 S, overall=49.82, db=49.82, Lipid ID=LMST03020050, METLIN ID=57897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr -9.888","Ionization mode":"-","Mass":"434.2833","Retention Time":"9.888","Score":"49.82","KEGG ID":"","MS1 Composite Spectrum":"(433.2758, 2002.08)(434.2772, 667.37)(479.2821, 1070.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O3 S","Frequency":"1","HMP ID":"","LMP ID":"LMST03020050"},{"Metabolite":"MID66280:1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-m","Annotations":"MID66280:1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-m [ C32 H55 N O26, overall=61.54, db=61.54, KEGG ID=C04923, METLIN ID=66280 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID66280:1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-m","Ionization mode":"-","Mass":"947.3343","Retention Time":"0.89","Score":"61.54","KEGG ID":"C04923","MS1 Composite Spectrum":"(946.3304, 1706.23)(947.3169, 1512.35)(948.3056, 1543.27)(928.3146, 3867.0)(929.3214, 2102.78)(930.3139, 3324.73)(931.3266, 1540.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H55 N O26","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MID84220:(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-alpha-L-rhamnopyranosyl-(1-3)-beta-D-gluc","Annotations":"MID84220:(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-alpha-L-rhamnopyranosyl-(1-3)-beta-D-gluc [ C57 H96 O28, overall=52.70, db=52.70, Lipid ID=LMST01080069, METLIN ID=84220 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID84220:(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-alpha-L-rhamnopyranosyl-(1-3)-beta-D-gluc","Ionization mode":"+","Mass":"1228.6144","Retention Time":"9.211","Score":"52.7","KEGG ID":"","MS1 Composite Spectrum":"(1251.604, 1313.49)(1229.6217, 4868.96)(1230.6232, 3506.13)(1231.6313, 3167.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H96 O28","Frequency":"1","HMP ID":"","LMP ID":"LMST01080069"},{"Metabolite":"Midodrine +3.65","Annotations":"Midodrine [ C12 H18 N2 O4, overall=73.46, db=73.46, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine +3.65","Ionization mode":"+","Mass":"254.1254","Retention Time":"3.65","Score":"73.46","KEGG ID":"C07890","MS1 Composite Spectrum":"(255.1327, 21131.6)(256.1352, 4018.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Militarinone B","Annotations":"Militarinone B [ C26 H33 N O5, overall=98.21, db=98.21, KEGG ID=C12334, METLIN ID=69434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone B","Ionization mode":"+","Mass":"456.2622","Retention Time":"5.996","Score":"98.21","KEGG ID":"C12334","MS1 Composite Spectrum":"(457.2695, 38359.0)(458.2736, 11065.9)(459.2759, 2684.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Militarinone B +6.217","Annotations":"Militarinone B [ C26 H33 N O5, overall=77.32, db=77.32, KEGG ID=C12334, METLIN ID=69434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone B +6.217","Ionization mode":"+","Mass":"456.2626","Retention Time":"6.217","Score":"77.32","KEGG ID":"C12334","MS1 Composite Spectrum":"(457.2699, 6295.94)(458.2728, 2108.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Militarinone B +6.748","Annotations":"Militarinone B [ C26 H33 N O5, overall=99.44, db=99.44, KEGG ID=C12334, METLIN ID=69434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone B +6.748","Ionization mode":"+","Mass":"456.2628","Retention Time":"6.748","Score":"99.44","KEGG ID":"C12334","MS1 Composite Spectrum":"(457.27, 41538.54)(458.2732, 12574.68)(459.2755, 2423.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Militarinone B +6.799","Annotations":"Militarinone B [ C26 H33 N O5, overall=99.40, db=99.40, KEGG ID=C12334, METLIN ID=69434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone B +6.799","Ionization mode":"+","Mass":"456.2627","Retention Time":"6.799","Score":"99.4","KEGG ID":"C12334","MS1 Composite Spectrum":"(457.27, 156372.06)(458.2736, 45164.31)(459.2759, 7956.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Militarinone B +7.231","Annotations":"Militarinone B [ C26 H33 N O5, overall=79.76, db=79.76, KEGG ID=C12334, METLIN ID=69434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone B +7.231","Ionization mode":"+","Mass":"456.2619","Retention Time":"7.231","Score":"79.76","KEGG ID":"C12334","MS1 Composite Spectrum":"(457.2692, 9320.47)(458.2727, 2855.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Militarinone B +7.713","Annotations":"Militarinone B [ C26 H33 N O5, overall=99.46, db=99.46, KEGG ID=C12334, METLIN ID=69434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone B +7.713","Ionization mode":"+","Mass":"456.2624","Retention Time":"7.713","Score":"99.46","KEGG ID":"C12334","MS1 Composite Spectrum":"(457.2697, 58147.04)(458.2726, 17472.29)(459.2748, 3352.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Millettin","Annotations":"Millettin [ C25 H22 O6, overall=56.41, db=56.41, Lipid ID=LMPK12160010, METLIN ID=53189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Millettin","Ionization mode":"+","Mass":"435.1713","Retention Time":"5.42","Score":"56.41","KEGG ID":"","MS1 Composite Spectrum":"(436.1786, 10631.52)(437.1845, 3096.18)(438.185, 1508.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12160010"},{"Metabolite":"Minabeolide-2 +6.574","Annotations":"Minabeolide-2 [ C29 H38 O5, overall=59.12, db=59.12, Lipid ID=LMST01160003, METLIN ID=84270 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Minabeolide-2 +6.574","Ionization mode":"+","Mass":"488.2515","Retention Time":"6.574","Score":"59.12","KEGG ID":"","MS1 Composite Spectrum":"(489.2588, 3378.31)(490.2629, 1429.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H38 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST01160003"},{"Metabolite":"Minoxidil","Annotations":"Minoxidil [ C9 H15 N5 O, overall=66.73, db=66.73, CAS ID=38304-91-5, KEGG ID=C07226, METLIN ID=1315 ]","CAS Number":"38304-91-5","ChEBI ID":"","Compound Name":"Minoxidil","Ionization mode":"+","Mass":"209.128","Retention Time":"0.927","Score":"66.73","KEGG ID":"C07226","MS1 Composite Spectrum":"(210.1353, 15160.13)(211.1406, 2784.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Minoxidil +1.336","Annotations":"Minoxidil [ C9 H15 N5 O, overall=76.32, db=76.32, CAS ID=38304-91-5, KEGG ID=C07226, METLIN ID=1315 ]","CAS Number":"38304-91-5","ChEBI ID":"","Compound Name":"Minoxidil +1.336","Ionization mode":"+","Mass":"226.1537","Retention Time":"1.336","Score":"76.32","KEGG ID":"C07226","MS1 Composite Spectrum":"(227.161, 12969.22)(228.1644, 2360.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mirasan","Annotations":"Mirasan [ C13 H21 Cl N2, overall=27.83, db=27.83, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ]","CAS Number":"2519-75-7","ChEBI ID":"","Compound Name":"Mirasan","Ionization mode":"+","Mass":"240.1367","Retention Time":"9.909","Score":"27.83","KEGG ID":"C11716","MS1 Composite Spectrum":"(241.1435, 1555.94)(258.1707, 2810.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mirasan +6.254","Annotations":"Mirasan [ C13 H21 Cl N2, overall=24.20, db=24.20, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ]","CAS Number":"2519-75-7","ChEBI ID":"","Compound Name":"Mirasan +6.254","Ionization mode":"+","Mass":"275.1739","Retention Time":"6.254","Score":"24.2","KEGG ID":"C11716","MS1 Composite Spectrum":"(258.1704, 3713.82)(276.1823, 947.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mitoxantrone dicarboxylic acid","Annotations":"Mitoxantrone dicarboxylic acid [ C22 H24 N4 O8, overall=37.88, db=37.88, CAS ID=97729-57-2, METLIN ID=752 ]","CAS Number":"97729-57-2","ChEBI ID":"","Compound Name":"Mitoxantrone dicarboxylic acid","Ionization mode":"+","Mass":"489.1843","Retention Time":"1.625","Score":"37.88","KEGG ID":"","MS1 Composite Spectrum":"(490.1916, 3001.71)(491.1904, 1397.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mitragynine +6.698","Annotations":"Mitragynine [ C23 H30 N2 O4, overall=83.02, db=83.02, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ]","CAS Number":"4098-40-2","ChEBI ID":"","Compound Name":"Mitragynine +6.698","Ionization mode":"+","Mass":"398.2208","Retention Time":"6.698","Score":"83.02","KEGG ID":"C09226","MS1 Composite Spectrum":"(399.2281, 11816.09)(400.231, 3084.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MK 886","Annotations":"MK 886 [ C27 H34 Cl N O2 S, overall=37.67, db=37.67, CAS ID=118427-55-7, METLIN ID=45383 ]","CAS Number":"118427-55-7","ChEBI ID":"","Compound Name":"MK 886","Ionization mode":"+","Mass":"471.2015","Retention Time":"6.001","Score":"37.67","KEGG ID":"","MS1 Composite Spectrum":"(494.1901, 1444.46)(472.2094, 1661.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 Cl N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MK 886 +5.136","Annotations":"MK 886 [ C27 H34 Cl N O2 S, overall=61.96, db=61.96, CAS ID=118427-55-7, METLIN ID=45383 ]","CAS Number":"118427-55-7","ChEBI ID":"","Compound Name":"MK 886 +5.136","Ionization mode":"+","Mass":"488.2274","Retention Time":"5.136","Score":"61.96","KEGG ID":"","MS1 Composite Spectrum":"(489.2347, 61333.05)(490.2383, 16971.02)(491.2401, 3626.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 Cl N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MK 886 +5.413","Annotations":"MK 886 [ C27 H34 Cl N O2 S, overall=61.24, db=61.24, CAS ID=118427-55-7, METLIN ID=45383 ]","CAS Number":"118427-55-7","ChEBI ID":"","Compound Name":"MK 886 +5.413","Ionization mode":"+","Mass":"488.2276","Retention Time":"5.413","Score":"61.24","KEGG ID":"","MS1 Composite Spectrum":"(489.2349, 22509.14)(490.2379, 7218.82)(491.2396, 1561.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 Cl N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Moclobemide","Annotations":"Moclobemide [ C13 H17 Cl N2 O2, overall=46.73, db=46.73, CAS ID=71320-77-9, METLIN ID=1330 ]","CAS Number":"71320-77-9","ChEBI ID":"","Compound Name":"Moclobemide","Ionization mode":"+","Mass":"285.1245","Retention Time":"1.345","Score":"46.73","KEGG ID":"","MS1 Composite Spectrum":"(268.1222, 1718.91)(286.1312, 2499.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Moclobemide +4.054","Annotations":"Moclobemide [ C13 H17 Cl N2 O2, overall=45.63, db=45.63, CAS ID=71320-77-9, METLIN ID=1330 ]","CAS Number":"71320-77-9","ChEBI ID":"","Compound Name":"Moclobemide +4.054","Ionization mode":"+","Mass":"268.0991","Retention Time":"4.054","Score":"45.63","KEGG ID":"","MS1 Composite Spectrum":"(291.0878, 2370.82)(286.1337, 1573.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Molephantin","Annotations":"Molephantin [ C19 H22 O6, overall=16.51, db=16.51, CAS ID=50656-66-1, KEGG ID=C09512, METLIN ID=67764 ]","CAS Number":"50656-66-1","ChEBI ID":"","Compound Name":"Molephantin","Ionization mode":"+","Mass":"346.1425","Retention Time":"6.461","Score":"16.51","KEGG ID":"C09512","MS1 Composite Spectrum":"(369.1304, 3505.46)(364.1771, 4588.03)(365.1894, 2073.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline +3.514","Annotations":"Monocrotaline [ C16 H23 N O6, overall=65.51, db=65.51, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline +3.514","Ionization mode":"+","Mass":"342.1791","Retention Time":"3.514","Score":"65.51","KEGG ID":"C10350","MS1 Composite Spectrum":"(343.1863, 8985.87)(344.1881, 2706.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline +3.53","Annotations":"Monocrotaline [ C16 H23 N O6, overall=65.84, db=65.84, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline +3.53","Ionization mode":"+","Mass":"325.1545","Retention Time":"3.53","Score":"65.84","KEGG ID":"C10350","MS1 Composite Spectrum":"(326.1618, 6554.33)(327.1647, 1623.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline +3.695","Annotations":"Monocrotaline [ C16 H23 N O6, overall=57.37, db=57.37, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline +3.695","Ionization mode":"+","Mass":"325.1547","Retention Time":"3.695","Score":"57.37","KEGG ID":"C10350","MS1 Composite Spectrum":"(326.162, 10966.91)(327.1648, 3124.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline +3.726","Annotations":"Monocrotaline [ C16 H23 N O6, overall=65.20, db=65.20, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline +3.726","Ionization mode":"+","Mass":"342.1786","Retention Time":"3.726","Score":"65.2","KEGG ID":"C10350","MS1 Composite Spectrum":"(343.1859, 5718.71)(344.188, 1719.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"monodeallydihydroxyalmitrine","Annotations":"monodeallydihydroxyalmitrine [ C23 H27 F2 N7 O2, overall=33.50, db=33.50, CAS ID=118448-56-9, METLIN ID=927 ]","CAS Number":"118448-56-9","ChEBI ID":"","Compound Name":"monodeallydihydroxyalmitrine","Ionization mode":"+","Mass":"238.0856","Retention Time":"3.31","Score":"33.5","KEGG ID":"","MS1 Composite Spectrum":"(256.1181, 1158.53)(494.2059, 2840.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F2 N7 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monodehydroascorbate","Annotations":"Monodehydroascorbate [ C6 H7 O6, overall=47.10, db=47.10, CAS ID=, KEGG ID=C01041, METLIN ID=63191 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Monodehydroascorbate","Ionization mode":"-","Mass":"175.0252","Retention Time":"0.963","Score":"47.1","KEGG ID":"C01041","MS1 Composite Spectrum":"(349.0477, 1614.69)(174.0173, 4325.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monomethyl sulfate","Annotations":"Monomethyl sulfate [ C H4 O4 S, overall=97.76, db=97.76, CAS ID=75-93-4, KEGG ID=C02704, METLIN ID=65814 ]","CAS Number":"75-93-4","ChEBI ID":"","Compound Name":"Monomethyl sulfate","Ionization mode":"-","Mass":"111.9833","Retention Time":"0.995","Score":"97.76","KEGG ID":"C02704","MS1 Composite Spectrum":"(110.976, 79889.66)(111.9787, 1141.22)(112.9751, 3398.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monotropein -1.618","Annotations":"Monotropein [ C16 H22 O11, overall=64.18, db=64.18, KEGG ID=C09788, METLIN ID=41157 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Monotropein -1.618","Ionization mode":"-","Mass":"390.1155","Retention Time":"1.618","Score":"64.18","KEGG ID":"C09788","MS1 Composite Spectrum":"(389.1086, 1396.25)(449.1292, 3912.45)(450.134, 834.86)(451.1402, 907.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Moricizine","Annotations":"Moricizine [ C22 H25 N3 O4 S, overall=64.23, db=64.23, CAS ID=31883-05-3, KEGG ID=C07743, METLIN ID=1345 ]","CAS Number":"31883-05-3","ChEBI ID":"","Compound Name":"Moricizine","Ionization mode":"+","Mass":"444.1832","Retention Time":"5.665","Score":"64.23","KEGG ID":"C07743","MS1 Composite Spectrum":"(445.1905, 4089.84)(446.1932, 1516.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Moricizine sulfone","Annotations":"Moricizine sulfone [ C22 H25 N3 O6 S, overall=68.69, db=68.69, CAS ID=151391-67-2, METLIN ID=1348 ]","CAS Number":"151391-67-2","ChEBI ID":"","Compound Name":"Moricizine sulfone","Ionization mode":"+","Mass":"459.1464","Retention Time":"4.458","Score":"68.69","KEGG ID":"","MS1 Composite Spectrum":"(460.1537, 7606.0)(461.1562, 2310.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 N3 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Morphine 6-sulfate","Annotations":"Morphine 6-sulfate [ C17 H19 N O6 S, overall=83.41, db=83.41, CAS ID=23095-84-3, METLIN ID=1364 ]","CAS Number":"23095-84-3","ChEBI ID":"","Compound Name":"Morphine 6-sulfate","Ionization mode":"+","Mass":"387.0748","Retention Time":"5.956","Score":"83.41","KEGG ID":"","MS1 Composite Spectrum":"(388.0821, 10924.67)(389.0845, 2316.15)(390.0801, 1746.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Moxalactam","Annotations":"Moxalactam [ C20 H20 N6 O9 S, overall=42.54, db=42.54, CAS ID=64952-97-2, KEGG ID=C07231, METLIN ID=1366 ]","CAS Number":"64952-97-2","ChEBI ID":"","Compound Name":"Moxalactam","Ionization mode":"-","Mass":"520.1025","Retention Time":"1.593","Score":"42.54","KEGG ID":"C07231","MS1 Composite Spectrum":"(519.0939, 924.94)(565.1011, 2226.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 N6 O9 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269 +8.599","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=81.79, db=81.79, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 +8.599","Ionization mode":"+","Mass":"441.2026","Retention Time":"8.599","Score":"81.79","KEGG ID":"","MS1 Composite Spectrum":"(442.2099, 20776.59)(443.2131, 6133.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269 -8.593","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=45.09, db=45.09, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 -8.593","Ionization mode":"-","Mass":"419.219","Retention Time":"8.593","Score":"45.09","KEGG ID":"","MS1 Composite Spectrum":"(418.2126, 3656.36)(464.216, 1848.14)(465.2204, 884.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MS-275","Annotations":"MS-275 [ C21 H20 N4 O3, overall=68.70, db=68.70, CAS ID=209783-80-2, METLIN ID=45517 ]","CAS Number":"209783-80-2","ChEBI ID":"","Compound Name":"MS-275","Ionization mode":"+","Mass":"393.1819","Retention Time":"4.545","Score":"68.7","KEGG ID":"","MS1 Composite Spectrum":"(394.1892, 3298.48)(395.1905, 1034.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MS-PPOH","Annotations":"MS-PPOH [ C16 H21 N O4 S, overall=60.08, db=60.08, CAS ID=206052-02-0, METLIN ID=63088 ]","CAS Number":"206052-02-0","ChEBI ID":"","Compound Name":"MS-PPOH","Ionization mode":"+","Mass":"323.1208","Retention Time":"1.402","Score":"60.08","KEGG ID":"","MS1 Composite Spectrum":"(324.1282, 1842.84)(341.1545, 2192.59)(342.1508, 893.84)(343.1548, 1695.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"m-Trifluoromethylhippuric acid","Annotations":"m-Trifluoromethylhippuric acid [ C10 H8 F3 N O3, overall=85.02, db=85.02, CAS ID=17794-48-8, METLIN ID=2682 ]","CAS Number":"17794-48-8","ChEBI ID":"","Compound Name":"m-Trifluoromethylhippuric acid","Ionization mode":"+","Mass":"264.0727","Retention Time":"3.413","Score":"85.02","KEGG ID":"","MS1 Composite Spectrum":"(265.0799, 22407.52)(266.0838, 2500.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 F3 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Multifidol -5.49","Annotations":"Multifidol [ C11 H14 O4, overall=97.45, db=97.45, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ]","CAS Number":"125074-06-8","ChEBI ID":"","Compound Name":"Multifidol -5.49","Ionization mode":"-","Mass":"210.0888","Retention Time":"5.49","Score":"97.45","KEGG ID":"C10709","MS1 Composite Spectrum":"(209.0815, 20609.54)(210.0848, 2335.66)(211.0896, 640.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Muramic acid","Annotations":"Muramic acid [ C9 H17 N O7, overall=47.20, db=47.20, CAS ID=1114-41-6, KEGG ID=C06470, METLIN ID=3381, HMP ID=HMDB03254 ]","CAS Number":"1114-41-6","ChEBI ID":"","Compound Name":"Muramic acid","Ionization mode":"+","Mass":"234.074","Retention Time":"0.997","Score":"47.2","KEGG ID":"C06470","MS1 Composite Spectrum":"(252.1081, 2425.56)(486.1811, 1595.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O7","Frequency":"1","HMP ID":"HMDB03254","LMP ID":""},{"Metabolite":"Musk xylene","Annotations":"Musk xylene [ C12 H15 N3 O6, overall=75.20, db=75.20, CAS ID=81-15-2, KEGG ID=C19462, METLIN ID=73156 ]","CAS Number":"81-15-2","ChEBI ID":"","Compound Name":"Musk xylene","Ionization mode":"+","Mass":"157.0623","Retention Time":"3.542","Score":"75.2","KEGG ID":"C19462","MS1 Composite Spectrum":"(158.0703, 40362.16)(159.0694, 5325.18)(315.1312, 89900.84)(316.1345, 15513.2)(317.1289, 9020.46)(318.1322, 1419.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mycalamide B","Annotations":"Mycalamide B [ C25 H43 N O10, overall=63.10, db=63.10, CAS ID=124512-46-5, KEGG ID=C17009, METLIN ID=71499 ]","CAS Number":"124512-46-5","ChEBI ID":"","Compound Name":"Mycalamide B","Ionization mode":"+","Mass":"517.2856","Retention Time":"8.238","Score":"63.1","KEGG ID":"C17009","MS1 Composite Spectrum":"(518.2929, 5899.76)(519.2969, 1797.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H43 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mycinamicin VII","Annotations":"Mycinamicin VII [ C29 H47 N O7, overall=73.23, db=73.23, KEGG ID=C15683, METLIN ID=71018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mycinamicin VII","Ionization mode":"+","Mass":"521.3346","Retention Time":"8.96","Score":"73.23","KEGG ID":"C15683","MS1 Composite Spectrum":"(522.3419, 3753.44)(523.3466, 1375.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H47 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mycinamicin VII +8.741","Annotations":"Mycinamicin VII [ C29 H47 N O7, overall=70.67, db=70.67, KEGG ID=C15683, METLIN ID=71018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mycinamicin VII +8.741","Ionization mode":"+","Mass":"521.3357","Retention Time":"8.741","Score":"70.67","KEGG ID":"C15683","MS1 Composite Spectrum":"(504.3323, 4194.01)(505.334, 1629.46)(544.3292, 1605.76)(522.3421, 2674.6)(523.349, 1497.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H47 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mycophenolic Acid","Annotations":"Mycophenolic Acid [ C17 H20 O6, overall=55.07, db=55.07, CAS ID=24280-93-1, METLIN ID=44122 ]","CAS Number":"24280-93-1","ChEBI ID":"","Compound Name":"Mycophenolic Acid","Ionization mode":"-","Mass":"380.1456","Retention Time":"4.953","Score":"55.07","KEGG ID":"","MS1 Composite Spectrum":"(379.1384, 2223.03)(380.1428, 1000.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Myosmine","Annotations":"Myosmine [ C9 H10 N2, overall=31.36, db=31.36, CAS ID=532-12-7, KEGG ID=C10160, METLIN ID=68164 ]","CAS Number":"532-12-7","ChEBI ID":"","Compound Name":"Myosmine","Ionization mode":"-","Mass":"146.0824","Retention Time":"5.607","Score":"31.36","KEGG ID":"C10160","MS1 Composite Spectrum":"(145.0753, 2374.77)(127.0641, 770.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Myricetin 3-(2'',3'',4''-triacetylxyloside)","Annotations":"Myricetin 3-(2'',3'',4''-triacetylxyloside) [ C26 H24 O15, overall=53.64, db=53.64, Lipid ID=LMPK12112467, METLIN ID=50883 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myricetin 3-(2'',3'',4''-triacetylxyloside)","Ionization mode":"-","Mass":"576.1145","Retention Time":"11.171","Score":"53.64","KEGG ID":"","MS1 Composite Spectrum":"(575.1072, 2352.51)(576.112, 827.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H24 O15","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112467"},{"Metabolite":"Myristic Acid Alkyne","Annotations":"Myristic Acid Alkyne [ C14 H24 O2, overall=61.99, db=61.99, CAS ID=82909-47-5, METLIN ID=35248 ]","CAS Number":"82909-47-5","ChEBI ID":"","Compound Name":"Myristic Acid Alkyne","Ionization mode":"+","Mass":"264.1688","Retention Time":"0.931","Score":"61.99","KEGG ID":"","MS1 Composite Spectrum":"(247.1657, 13029.56)(248.1662, 2720.24)(265.1753, 3104.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Myrtucommulone A","Annotations":"Myrtucommulone A [ C38 H52 O10, overall=53.25, db=53.25, Lipid ID=LMPK13070001, METLIN ID=53230 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myrtucommulone A","Ionization mode":"-","Mass":"714.3651","Retention Time":"6.558","Score":"53.25","KEGG ID":"","MS1 Composite Spectrum":"(713.3578, 2900.92)(714.3592, 1413.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H52 O10","Frequency":"1","HMP ID":"","LMP ID":"LMPK13070001"},{"Metabolite":"Myxochelin A","Annotations":"Myxochelin A [ C20 H24 N2 O7, overall=81.53, db=81.53, CAS ID=120243-02-9, KEGG ID=C12220, METLIN ID=69371 ]","CAS Number":"120243-02-9","ChEBI ID":"","Compound Name":"Myxochelin A","Ionization mode":"+","Mass":"404.1583","Retention Time":"4.774","Score":"81.53","KEGG ID":"C12220","MS1 Composite Spectrum":"(405.1656, 12696.48)(406.1698, 3072.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Myxochromide S2","Annotations":"Myxochromide S2 [ C39 H56 N6 O8, overall=54.74, db=54.74, KEGG ID=C15715, METLIN ID=71046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myxochromide S2","Ionization mode":"-","Mass":"782.427","Retention Time":"0.892","Score":"54.74","KEGG ID":"C15715","MS1 Composite Spectrum":"(781.4197, 2800.73)(782.4199, 2762.6)(783.4178, 2163.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H56 N6 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Myxothiazol Z","Annotations":"Myxothiazol Z [ C26 H34 N2 O4 S2, overall=58.83, db=58.83, KEGG ID=C15675, METLIN ID=71011 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myxothiazol Z","Ionization mode":"-","Mass":"562.2161","Retention Time":"7.456","Score":"58.83","KEGG ID":"C15675","MS1 Composite Spectrum":"(561.2088, 1827.1)(562.2126, 793.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Myxothiazol Z -8.254","Annotations":"Myxothiazol Z [ C26 H34 N2 O4 S2, overall=62.69, db=62.69, KEGG ID=C15675, METLIN ID=71011 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Myxothiazol Z -8.254","Ionization mode":"-","Mass":"562.2174","Retention Time":"8.254","Score":"62.69","KEGG ID":"C15675","MS1 Composite Spectrum":"(561.2101, 3356.66)(562.2128, 1127.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-(3-oxo-octanoyl)-homoserine lactone","Annotations":"N-(3-oxo-octanoyl)-homoserine lactone [ C12 H19 N O4, overall=42.88, db=42.88, CAS ID=147795-39-9, KEGG ID=C11841, METLIN ID=36734 ]","CAS Number":"147795-39-9","ChEBI ID":"","Compound Name":"N-(3-oxo-octanoyl)-homoserine lactone","Ionization mode":"+","Mass":"241.1299","Retention Time":"1.398","Score":"42.88","KEGG ID":"C11841","MS1 Composite Spectrum":"(242.1376, 3215.02)(259.1626, 1701.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-(3-oxo-octanoyl)-homoserine lactone +1.618","Annotations":"N-(3-oxo-octanoyl)-homoserine lactone [ C12 H19 N O4, overall=46.89, db=46.89, CAS ID=147795-39-9, KEGG ID=C11841, METLIN ID=36734 ]","CAS Number":"147795-39-9","ChEBI ID":"","Compound Name":"N-(3-oxo-octanoyl)-homoserine lactone +1.618","Ionization mode":"+","Mass":"241.1317","Retention Time":"1.618","Score":"46.89","KEGG ID":"C11841","MS1 Composite Spectrum":"(242.1391, 5384.49)(259.1648, 2366.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-(3S-hydroxydecanoyl)-L-serine","Annotations":"N-(3S-hydroxydecanoyl)-L-serine [ C13 H25 N O5, overall=60.10, db=60.10, Lipid ID=LMFA00000002, METLIN ID=45741 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(3S-hydroxydecanoyl)-L-serine","Ionization mode":"+","Mass":"292.2008","Retention Time":"7.48","Score":"60.1","KEGG ID":"","MS1 Composite Spectrum":"(293.208, 7519.75)(294.203, 1853.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA00000002"},{"Metabolite":"N-(4-benzenesulfonamide) arachidonoyl amine -6.859","Annotations":"N-(4-benzenesulfonamide) arachidonoyl amine [ C26 H38 N2 O3 S, overall=63.00, db=63.00, Lipid ID=LMFA08020050, METLIN ID=36718 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(4-benzenesulfonamide) arachidonoyl amine -6.859","Ionization mode":"-","Mass":"504.2675","Retention Time":"6.859","Score":"63","KEGG ID":"","MS1 Composite Spectrum":"(503.2602, 3172.03)(504.2641, 847.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020050"},{"Metabolite":"N(6)-(Octanoyl)lysine +4.592","Annotations":"N(6)-(Octanoyl)lysine [ C14 H28 N2 O3, overall=86.19, db=86.19, METLIN ID=62422, HMP ID=HMDB11684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(6)-(Octanoyl)lysine +4.592","Ionization mode":"+","Mass":"272.2103","Retention Time":"4.592","Score":"86.19","KEGG ID":"","MS1 Composite Spectrum":"(273.2176, 12129.31)(274.2203, 2011.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N2 O3","Frequency":"1","HMP ID":"HMDB11684","LMP ID":""},{"Metabolite":"N(6)-[(Indol-3-yl)acetyl]-L-lysine","Annotations":"N(6)-[(Indol-3-yl)acetyl]-L-lysine [ C16 H21 N3 O3, overall=67.28, db=67.28, KEGG ID=C04211, METLIN ID=66141 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(6)-[(Indol-3-yl)acetyl]-L-lysine","Ionization mode":"+","Mass":"303.1598","Retention Time":"5.519","Score":"67.28","KEGG ID":"C04211","MS1 Composite Spectrum":"(304.1671, 5584.62)(305.1695, 1512.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine +4.613","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=80.32, db=80.32, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ]","CAS Number":"2018-66-8","ChEBI ID":"","Compound Name":"N(alpha)-Benzyloxycarbonyl-L-leucine +4.613","Ionization mode":"+","Mass":"265.1322","Retention Time":"4.613","Score":"80.32","KEGG ID":"C04335","MS1 Composite Spectrum":"(266.1395, 20250.71)(267.1416, 3849.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine +0.916","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=70.13, db=70.13, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine +0.916","Ionization mode":"+","Mass":"240.1225","Retention Time":"0.916","Score":"70.13","KEGG ID":"C04138","MS1 Composite Spectrum":"(241.1298, 9956.39)(242.1278, 1774.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-t-Butoxycarbonyl-L-leucine","Annotations":"N(alpha)-t-Butoxycarbonyl-L-leucine [ C11 H21 N O4, overall=52.57, db=52.57, KEGG ID=C04301, METLIN ID=66157 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-t-Butoxycarbonyl-L-leucine","Ionization mode":"+","Mass":"231.1475","Retention Time":"3.737","Score":"52.57","KEGG ID":"C04301","MS1 Composite Spectrum":"(232.1548, 7271.85)(233.1537, 2049.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-(Phenylmethyl)-N-methyl-2-pyridinamine +1.405","Annotations":"N-(Phenylmethyl)-N-methyl-2-pyridinamine [ C13 H14 N2, overall=47.62, db=47.62, KEGG ID=C15141, METLIN ID=70631 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(Phenylmethyl)-N-methyl-2-pyridinamine +1.405","Ionization mode":"+","Mass":"203.072","Retention Time":"1.405","Score":"47.62","KEGG ID":"C15141","MS1 Composite Spectrum":"(221.1049, 4457.75)(424.1805, 2671.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Diethylphenylacetamide +3.355","Annotations":"N,N-Diethylphenylacetamide [ C12 H17 N O, overall=43.40, db=43.40, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ]","CAS Number":"2431-96-1","ChEBI ID":"","Compound Name":"N,N-Diethylphenylacetamide +3.355","Ionization mode":"+","Mass":"191.1301","Retention Time":"3.355","Score":"43.4","KEGG ID":"C10938","MS1 Composite Spectrum":"(214.1193, 18993.34)(192.1374, 2376.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Diethylphenylacetamide +3.411","Annotations":"N,N-Diethylphenylacetamide [ C12 H17 N O, overall=45.62, db=45.62, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ]","CAS Number":"2431-96-1","ChEBI ID":"","Compound Name":"N,N-Diethylphenylacetamide +3.411","Ionization mode":"+","Mass":"191.1304","Retention Time":"3.411","Score":"45.62","KEGG ID":"C10938","MS1 Composite Spectrum":"(214.1196, 19306.68)(192.1374, 2349.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-tyrosine","Annotations":"N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, overall=43.47, db=43.47, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-tyrosine","Ionization mode":"-","Mass":"213.0645","Retention Time":"1.388","Score":"43.47","KEGG ID":"C15503","MS1 Composite Spectrum":"(485.1441, 730.15)(212.0565, 894.36)(272.0783, 4179.16)(273.0748, 1717.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-tyrosine -3.375","Annotations":"N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, overall=60.07, db=60.07, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-tyrosine -3.375","Ionization mode":"-","Mass":"259.0689","Retention Time":"3.375","Score":"60.07","KEGG ID":"C15503","MS1 Composite Spectrum":"(258.0617, 3945.28)(259.0704, 798.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dimethyl-1,4-phenylenediamine","Annotations":"N,N-Dimethyl-1,4-phenylenediamine [ C8 H12 N2, overall=44.45, db=44.45, CAS ID=99-98-9, KEGG ID=C04203, METLIN ID=66134 ]","CAS Number":"99-98-9","ChEBI ID":"","Compound Name":"N,N-Dimethyl-1,4-phenylenediamine","Ionization mode":"+","Mass":"154.1104","Retention Time":"1.643","Score":"44.45","KEGG ID":"C04203","MS1 Composite Spectrum":"(137.1066, 2235.51)(155.1181, 2036.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dimethyl-4-nitrosoaniline +1.398","Annotations":"N,N-Dimethyl-4-nitrosoaniline [ C8 H10 N2 O, overall=43.43, db=43.43, CAS ID=138-89-6, KEGG ID=C19680, METLIN ID=73290 ]","CAS Number":"138-89-6","ChEBI ID":"","Compound Name":"N,N-Dimethyl-4-nitrosoaniline +1.398","Ionization mode":"+","Mass":"150.0797","Retention Time":"1.398","Score":"43.43","KEGG ID":"C19680","MS1 Composite Spectrum":"(323.1452, 2085.57)(168.114, 6048.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-dimethylhistidine +3.05","Annotations":"N,N-dimethylhistidine [ C8 H13 N3 O2, overall=72.38, db=72.38, CAS ID=24940-57-6, KEGG ID=C04259, METLIN ID=44783 ]","CAS Number":"24940-57-6","ChEBI ID":"","Compound Name":"N,N-dimethylhistidine +3.05","Ionization mode":"+","Mass":"183.1013","Retention Time":"3.05","Score":"72.38","KEGG ID":"C04259","MS1 Composite Spectrum":"(184.1085, 11773.64)(185.1089, 1845.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylvenlafaxine +5.287","Annotations":"N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=97.79, db=97.79, CAS ID=135308-74-6, METLIN ID=3007 ]","CAS Number":"135308-74-6","ChEBI ID":"","Compound Name":"N,O-Didesmethylvenlafaxine +5.287","Ionization mode":"+","Mass":"249.1737","Retention Time":"5.287","Score":"97.79","KEGG ID":"","MS1 Composite Spectrum":"(250.1809, 113395.48)(251.1841, 19836.3)(252.1858, 2055.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=63.65, db=63.65, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil","Ionization mode":"+","Mass":"448.2324","Retention Time":"3.119","Score":"63.65","KEGG ID":"","MS1 Composite Spectrum":"(449.2397, 6057.78)(450.2407, 2075.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil +7.03","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=73.55, db=73.55, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil +7.03","Ionization mode":"+","Mass":"426.2526","Retention Time":"7.03","Score":"73.55","KEGG ID":"","MS1 Composite Spectrum":"(427.2599, 5672.43)(428.2622, 1978.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil +7.33","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=99.26, db=99.26, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil +7.33","Ionization mode":"+","Mass":"426.2519","Retention Time":"7.33","Score":"99.26","KEGG ID":"","MS1 Composite Spectrum":"(427.2592, 60097.71)(428.2624, 15855.28)(429.2649, 2939.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil +7.488","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=99.13, db=99.13, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil +7.488","Ionization mode":"+","Mass":"426.252","Retention Time":"7.488","Score":"99.13","KEGG ID":"","MS1 Composite Spectrum":"(427.2593, 74869.86)(428.2625, 19905.71)(429.2642, 3832.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil +7.568","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=77.69, db=77.69, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil +7.568","Ionization mode":"+","Mass":"426.252","Retention Time":"7.568","Score":"77.69","KEGG ID":"","MS1 Composite Spectrum":"(427.2593, 16094.65)(428.2623, 5297.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil +7.643","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=99.36, db=99.36, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil +7.643","Ionization mode":"+","Mass":"426.2516","Retention Time":"7.643","Score":"99.36","KEGG ID":"","MS1 Composite Spectrum":"(427.2589, 38548.76)(428.2624, 11300.5)(429.2664, 1782.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil -7.321","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=76.29, db=76.29, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil -7.321","Ionization mode":"-","Mass":"426.2502","Retention Time":"7.321","Score":"76.29","KEGG ID":"","MS1 Composite Spectrum":"(425.243, 4078.14)(426.247, 1196.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N?,N?,N?-Trimethyllysine","Annotations":"N?,N?,N?-Trimethyllysine [ C9 H21 N2 O2, overall=46.13, db=46.13, CAS ID=55528-53-5, KEGG ID=C03793, METLIN ID=44794 ]","CAS Number":"55528-53-5","ChEBI ID":"","Compound Name":"N?,N?,N?-Trimethyllysine","Ionization mode":"+","Mass":"171.1265","Retention Time":"3.263","Score":"46.13","KEGG ID":"C03793","MS1 Composite Spectrum":"(172.1341, 2492.13)(189.1603, 7721.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine","Annotations":"N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine [ C26 H43 N O8 S, overall=61.15, db=61.15, CAS ID=133429-88-6, METLIN ID=6670, HMP ID=HMDB02409 ]","CAS Number":"133429-88-6","ChEBI ID":"","Compound Name":"N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine","Ionization mode":"-","Mass":"529.269","Retention Time":"9.711","Score":"61.15","KEGG ID":"","MS1 Composite Spectrum":"(528.2617, 2818.4)(529.2641, 805.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O8 S","Frequency":"1","HMP ID":"HMDB02409","LMP ID":""},{"Metabolite":"N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine","Annotations":"N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine [ C26 H43 N O8 S, overall=53.03, db=53.03, Lipid ID=LMST05030012, METLIN ID=57988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine","Ionization mode":"+","Mass":"529.2738","Retention Time":"5.042","Score":"53.03","KEGG ID":"","MS1 Composite Spectrum":"(530.281, 4754.33)(531.2837, 1765.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O8 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05030012"},{"Metabolite":"N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-(hydroxymethyl)-Benzenesulfonamide","Annotations":"N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-(hydroxymethyl)-Benzenesulfonamide [ C15 H21 N3 O4 S, overall=61.85, db=61.85, CAS ID=87368-00-1, METLIN ID=3115 ]","CAS Number":"87368-00-1","ChEBI ID":"","Compound Name":"N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-(hydroxymethyl)-Benzenesulfonamide","Ionization mode":"+","Mass":"356.1531","Retention Time":"3.279","Score":"61.85","KEGG ID":"","MS1 Composite Spectrum":"(357.1604, 10652.01)(358.1634, 956.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N1,N12-Diacetylspermine","Annotations":"N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=37.07, db=37.07, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ]","CAS Number":"61345-83-3","ChEBI ID":"","Compound Name":"N1,N12-Diacetylspermine","Ionization mode":"+","Mass":"143.1185","Retention Time":"0.936","Score":"37.07","KEGG ID":"C03413","MS1 Composite Spectrum":"(166.1072, 3018.24)(309.2279, 3197.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 N4 O2","Frequency":"1","HMP ID":"HMDB02172","LMP ID":""},{"Metabolite":"N1,N12-Diacetylspermine +1.322","Annotations":"N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=82.07, db=82.07, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ]","CAS Number":"61345-83-3","ChEBI ID":"","Compound Name":"N1,N12-Diacetylspermine +1.322","Ionization mode":"+","Mass":"143.1186","Retention Time":"1.322","Score":"82.07","KEGG ID":"C03413","MS1 Composite Spectrum":"(144.1262, 2363.54)(287.2442, 9136.99)(288.2477, 1924.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 N4 O2","Frequency":"1","HMP ID":"HMDB02172","LMP ID":""},{"Metabolite":"N1,N5,N10-Triferuloyl spermidine","Annotations":"N1,N5,N10-Triferuloyl spermidine [ C37 H43 N3 O9, overall=59.74, db=59.74, CAS ID=, KEGG ID=C18071, METLIN ID=64187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N1,N5,N10-Triferuloyl spermidine","Ionization mode":"+","Mass":"673.2983","Retention Time":"6.933","Score":"59.74","KEGG ID":"C18071","MS1 Composite Spectrum":"(674.3056, 1917.01)(675.3191, 756.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H43 N3 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N17-Dimethylindole-3-carboxaldehyde","Annotations":"N17-Dimethylindole-3-carboxaldehyde [ C11 H12 N O, overall=87.27, db=87.27, METLIN ID=65422 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N17-Dimethylindole-3-carboxaldehyde","Ionization mode":"+","Mass":"196.074","Retention Time":"4.352","Score":"87.27","KEGG ID":"","MS1 Composite Spectrum":"(179.0707, 3123.99)(197.0813, 28952.35)(198.0848, 3437.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine","Annotations":"N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=80.85, db=80.85, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ]","CAS Number":"34522-31-1","ChEBI ID":"","Compound Name":"N2-(D-1-Carboxyethyl)-L-lysine","Ionization mode":"+","Mass":"218.1273","Retention Time":"2.304","Score":"80.85","KEGG ID":"C04020","MS1 Composite Spectrum":"(241.1176, 2729.4)(219.1345, 31625.55)(220.1375, 2122.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine +3.507","Annotations":"N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=85.75, db=85.75, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ]","CAS Number":"34522-31-1","ChEBI ID":"","Compound Name":"N2-(D-1-Carboxyethyl)-L-lysine +3.507","Ionization mode":"+","Mass":"218.1273","Retention Time":"3.507","Score":"85.75","KEGG ID":"C04020","MS1 Composite Spectrum":"(219.1345, 65569.98)(220.1373, 7495.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine -1.377","Annotations":"N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=68.68, db=68.68, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ]","CAS Number":"34522-31-1","ChEBI ID":"","Compound Name":"N2-(D-1-Carboxyethyl)-L-lysine -1.377","Ionization mode":"-","Mass":"218.1262","Retention Time":"1.377","Score":"68.68","KEGG ID":"C04020","MS1 Composite Spectrum":"(217.119, 7406.37)(218.117, 1091.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N2,N2-Dimethylguanosine","Annotations":"N2,N2-Dimethylguanosine [ C12 H17 N5 O5, overall=72.12, db=72.12, CAS ID=2140-67-2, METLIN ID=7086, HMP ID=HMDB04824 ]","CAS Number":"2140-67-2","ChEBI ID":"","Compound Name":"N2,N2-Dimethylguanosine","Ionization mode":"+","Mass":"328.1486","Retention Time":"0.96","Score":"72.12","KEGG ID":"","MS1 Composite Spectrum":"(329.1559, 13502.88)(330.1574, 3432.2)(331.1636, 1491.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N5 O5","Frequency":"1","HMP ID":"HMDB04824","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate -1.532","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=67.65, db=67.65, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate -1.532","Ionization mode":"-","Mass":"203.0793","Retention Time":"1.532","Score":"67.65","KEGG ID":"C12986","MS1 Composite Spectrum":"(202.072, 3842.23)(203.0753, 771.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N3'-Acetylgentamicin","Annotations":"N3'-Acetylgentamicin [ C19 H36 N4 O11, overall=44.66, db=44.66, KEGG ID=C03009, METLIN ID=65881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N3'-Acetylgentamicin","Ionization mode":"+","Mass":"496.2397","Retention Time":"3.074","Score":"44.66","KEGG ID":"C03009","MS1 Composite Spectrum":"(497.2469, 8502.21)(498.2398, 4096.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 N4 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N3'-Acetylgentamicin -8.451","Annotations":"N3'-Acetylgentamicin [ C19 H36 N4 O11, overall=58.13, db=58.13, KEGG ID=C03009, METLIN ID=65881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N3'-Acetylgentamicin -8.451","Ionization mode":"-","Mass":"542.2442","Retention Time":"8.451","Score":"58.13","KEGG ID":"C03009","MS1 Composite Spectrum":"(541.237, 2032.26)(542.2415, 829.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 N4 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N3-Metyladenine","Annotations":"N3-Metyladenine [ C6 H9 N5, overall=45.74, db=45.74, KEGG ID=C05026, METLIN ID=66285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N3-Metyladenine","Ionization mode":"+","Mass":"151.0858","Retention Time":"0.917","Score":"45.74","KEGG ID":"C05026","MS1 Composite Spectrum":"(174.0759, 1749.28)(152.0925, 2639.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N4-(b-N-Acetyl-D-glucosaminyl)-L-asparagine","Annotations":"N4-(b-N-Acetyl-D-glucosaminyl)-L-asparagine [ C12 H21 N3 O8, overall=48.49, db=48.49, KEGG ID=C04540, METLIN ID=6292, HMP ID=HMDB01515 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N4-(b-N-Acetyl-D-glucosaminyl)-L-asparagine","Ionization mode":"+","Mass":"352.163","Retention Time":"3.19","Score":"48.49","KEGG ID":"C04540","MS1 Composite Spectrum":"(353.1703, 3596.26)(354.1702, 1388.67)(355.1716, 1866.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O8","Frequency":"1","HMP ID":"HMDB01515","LMP ID":""},{"Metabolite":"N4-Phosphoagmatine -3.666","Annotations":"N4-Phosphoagmatine [ C5 H15 N4 O3 P, overall=57.69, db=57.69, KEGG ID=C02726, METLIN ID=65821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N4-Phosphoagmatine -3.666","Ionization mode":"-","Mass":"256.0942","Retention Time":"3.666","Score":"57.69","KEGG ID":"C02726","MS1 Composite Spectrum":"(255.0869, 3196.93)(256.0882, 1123.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H15 N4 O3 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.06","Annotations":"N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=51.27, db=51.27, CAS ID=997-68-2, KEGG ID=C00449, METLIN ID=63454 ]","CAS Number":"997-68-2","ChEBI ID":"","Compound Name":"N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.06","Ionization mode":"+","Mass":"293.1608","Retention Time":"6.06","Score":"51.27","KEGG ID":"C00449","MS1 Composite Spectrum":"(294.1681, 10534.6)(295.1616, 3433.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Carbamoyl-DL-Lysine +1.619","Annotations":"N6-Carbamoyl-DL-Lysine [ C7 H15 N3 O3, overall=47.21, db=47.21, METLIN ID=85017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N6-Carbamoyl-DL-Lysine +1.619","Ionization mode":"+","Mass":"189.1112","Retention Time":"1.619","Score":"47.21","KEGG ID":"","MS1 Composite Spectrum":"(212.0984, 2829.0)(190.1189, 9128.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Methyl-2'-deoxyadenosine +0.931","Annotations":"N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=34.64, db=34.64, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ]","CAS Number":"2002-35-9","ChEBI ID":"","Compound Name":"N6-Methyl-2'-deoxyadenosine +0.931","Ionization mode":"+","Mass":"283.1258","Retention Time":"0.931","Score":"34.64","KEGG ID":"C03795","MS1 Composite Spectrum":"(266.1228, 8011.89)(284.1312, 1673.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Methyl-2'-deoxyadenosine +1.387","Annotations":"N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=47.51, db=47.51, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ]","CAS Number":"2002-35-9","ChEBI ID":"","Compound Name":"N6-Methyl-2'-deoxyadenosine +1.387","Ionization mode":"+","Mass":"283.1288","Retention Time":"1.387","Score":"47.51","KEGG ID":"C03795","MS1 Composite Spectrum":"(266.1246, 2785.71)(284.1369, 2417.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam -0.728","Annotations":"Nabam [ C4 H8 N2 S4, overall=72.01, db=72.01, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam -0.728","Ionization mode":"-","Mass":"211.9567","Retention Time":"0.728","Score":"72.01","KEGG ID":"C18748","MS1 Composite Spectrum":"(210.9495, 3422.02)(256.9549, 9878.89)(257.9557, 1366.67)(258.9549, 731.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam -0.848","Annotations":"Nabam [ C4 H8 N2 S4, overall=47.61, db=47.61, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam -0.848","Ionization mode":"-","Mass":"229.9678","Retention Time":"0.848","Score":"47.61","KEGG ID":"C18748","MS1 Composite Spectrum":"(228.9608, 7669.55)(210.9497, 8018.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NAC","Annotations":"NAC [ C17 H18 N2 O2, overall=47.61, db=47.61, KEGG ID=C11486, METLIN ID=69062 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NAC","Ionization mode":"+","Mass":"152.0586","Retention Time":"0.932","Score":"47.61","KEGG ID":"C11486","MS1 Composite Spectrum":"(170.0918, 6085.4)(305.126, 8669.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-9-O-lactoylneuraminic acid","Annotations":"N-Acetyl-9-O-lactoylneuraminic acid [ C14 H23 N O11, overall=61.80, db=61.80, CAS ID=92935-30-3, METLIN ID=5735, HMP ID=HMDB00768 ]","CAS Number":"92935-30-3","ChEBI ID":"","Compound Name":"N-Acetyl-9-O-lactoylneuraminic acid","Ionization mode":"-","Mass":"427.1327","Retention Time":"3.125","Score":"61.8","KEGG ID":"","MS1 Composite Spectrum":"(426.1254, 2523.03)(427.1293, 847.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N O11","Frequency":"1","HMP ID":"HMDB00768","LMP ID":""},{"Metabolite":"N-acetylaspartate","Annotations":"N-acetylaspartate [ C6 H9 N O5, overall=84.49, db=84.49, CAS ID=997-55-7, KEGG ID=C01042, METLIN ID=3769 ]","CAS Number":"997-55-7","ChEBI ID":"","Compound Name":"N-acetylaspartate","Ionization mode":"-","Mass":"175.0479","Retention Time":"1.323","Score":"84.49","KEGG ID":"C01042","MS1 Composite Spectrum":"(174.0407, 39963.63)(175.0457, 2567.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-beta-D-glucosaminylamine","Annotations":"N-Acetyl-beta-D-glucosaminylamine [ C8 H16 N2 O5, overall=35.70, db=35.70, KEGG ID=C01239, METLIN ID=65570 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-beta-D-glucosaminylamine","Ionization mode":"+","Mass":"220.1069","Retention Time":"0.941","Score":"35.7","KEGG ID":"C01239","MS1 Composite Spectrum":"(463.2028, 4820.11)(221.1147, 1926.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-AcetylCilastatin","Annotations":"N-AcetylCilastatin [ C18 H28 N2 O6 S, overall=98.12, db=98.12, CAS ID=94388-32-6, METLIN ID=786 ]","CAS Number":"94388-32-6","ChEBI ID":"","Compound Name":"N-AcetylCilastatin","Ionization mode":"+","Mass":"400.1668","Retention Time":"3.023","Score":"98.12","KEGG ID":"","MS1 Composite Spectrum":"(401.174, 24220.26)(402.1777, 5559.37)(403.1748, 2107.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-D-glucosamine","Annotations":"N-Acetyl-D-glucosamine [ C8 H15 N O6, overall=84.21, db=84.21, CAS ID=10036-64-3, KEGG ID=C00140, METLIN ID=3356, HMP ID=HMDB00533 ]","CAS Number":"10036-64-3","ChEBI ID":"","Compound Name":"N-Acetyl-D-glucosamine","Ionization mode":"+","Mass":"221.0904","Retention Time":"1.011","Score":"84.21","KEGG ID":"C00140","MS1 Composite Spectrum":"(244.0796, 46116.4)(245.0821, 5236.19)(465.1712, 5958.0)(466.1716, 1852.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O6","Frequency":"1","HMP ID":"HMDB00533","LMP ID":""},{"Metabolite":"N-Acetyl-DL-methionine +3.889","Annotations":"N-Acetyl-DL-methionine [ C7 H13 N O3 S, overall=45.78, db=45.78, CAS ID=1115-47-5, METLIN ID=62466, HMP ID=HMDB11745 ]","CAS Number":"1115-47-5","ChEBI ID":"","Compound Name":"N-Acetyl-DL-methionine +3.889","Ionization mode":"+","Mass":"169.0801","Retention Time":"3.889","Score":"45.78","KEGG ID":"","MS1 Composite Spectrum":"(192.0695, 7984.27)(361.1463, 1138.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3 S","Frequency":"1","HMP ID":"HMDB11745","LMP ID":""},{"Metabolite":"N-Acetyl-D-phenylalanine","Annotations":"N-Acetyl-D-phenylalanine [ C11 H13 N O3, overall=48.05, db=48.05, CAS ID=2018-61-3, KEGG ID=C03519, METLIN ID=5498, HMP ID=HMDB00512 ]","CAS Number":"2018-61-3","ChEBI ID":"","Compound Name":"N-Acetyl-D-phenylalanine","Ionization mode":"+","Mass":"207.0914","Retention Time":"1.623","Score":"48.05","KEGG ID":"C03519","MS1 Composite Spectrum":"(208.0987, 6256.82)(209.0988, 3120.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O3","Frequency":"1","HMP ID":"HMDB00512","LMP ID":""},{"Metabolite":"N-Acetyl-D-quinovosamine +0.986","Annotations":"N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=45.78, db=45.78, KEGG ID=C15481, METLIN ID=70939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-D-quinovosamine +0.986","Ionization mode":"+","Mass":"205.0973","Retention Time":"0.986","Score":"45.78","KEGG ID":"C15481","MS1 Composite Spectrum":"(206.1046, 6540.95)(207.1065, 1426.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylglucosamine-1-phosphate","Annotations":"N-Acetylglucosamine-1-phosphate [ C8 H16 N O9 P, overall=76.06, db=76.06, CAS ID=28446-21-1, KEGG ID=C04501, METLIN ID=384 ]","CAS Number":"28446-21-1","ChEBI ID":"","Compound Name":"N-Acetylglucosamine-1-phosphate","Ionization mode":"+","Mass":"301.0559","Retention Time":"4.488","Score":"76.06","KEGG ID":"C04501","MS1 Composite Spectrum":"(302.0631, 17992.18)(303.0678, 2441.41)(304.0625, 1569.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N O9 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-L-2-amino-6-oxopimelate +1.394","Annotations":"N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=25.09, db=25.09, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-L-2-amino-6-oxopimelate +1.394","Ionization mode":"+","Mass":"231.0763","Retention Time":"1.394","Score":"25.09","KEGG ID":"C05539","MS1 Composite Spectrum":"(232.0842, 3275.07)(249.1089, 1629.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-leucyl-leucine +4.146","Annotations":"N-Acetyl-leucyl-leucine [ C14 H26 N2 O4, overall=60.51, db=60.51, KEGG ID=C11333, METLIN ID=68998 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-leucyl-leucine +4.146","Ionization mode":"+","Mass":"308.173","Retention Time":"4.146","Score":"60.51","KEGG ID":"C11333","MS1 Composite Spectrum":"(309.1802, 4125.62)(310.1783, 373.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-leu-leu-tyr","Annotations":"N-Acetyl-leu-leu-tyr [ C23 H35 N3 O6, overall=60.75, db=60.75, KEGG ID=C11330, METLIN ID=68995 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-leu-leu-tyr","Ionization mode":"+","Mass":"471.2313","Retention Time":"3.418","Score":"60.75","KEGG ID":"C11330","MS1 Composite Spectrum":"(472.2385, 11168.88)(473.2409, 2847.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H35 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-acetyl-LTE4","Annotations":"N-acetyl-LTE4 [ C25 H39 N O6 S, overall=60.23, db=60.23, Lipid ID=LMFA03020008, KEGG ID=C11361, METLIN ID=36239 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-acetyl-LTE4","Ionization mode":"-","Mass":"527.2539","Retention Time":"6.357","Score":"60.23","KEGG ID":"C11361","MS1 Composite Spectrum":"(526.2466, 2904.79)(527.2509, 1141.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H39 N O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMFA03020008"},{"Metabolite":"N-acetyl-LTE4 -6.49","Annotations":"N-acetyl-LTE4 [ C25 H39 N O6 S, overall=59.40, db=59.40, Lipid ID=LMFA03020008, KEGG ID=C11361, METLIN ID=36239 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-acetyl-LTE4 -6.49","Ionization mode":"-","Mass":"527.2538","Retention Time":"6.49","Score":"59.4","KEGG ID":"C11361","MS1 Composite Spectrum":"(526.2465, 2021.07)(527.2497, 778.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H39 N O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMFA03020008"},{"Metabolite":"N-Acetylmannosamine -0.943","Annotations":"N-Acetylmannosamine [ C8 H15 N O6, overall=83.40, db=83.40, CAS ID=3615-17-6, KEGG ID=C00645, METLIN ID=6024, HMP ID=HMDB01129 ]","CAS Number":"3615-17-6","ChEBI ID":"","Compound Name":"N-Acetylmannosamine -0.943","Ionization mode":"-","Mass":"221.0894","Retention Time":"0.943","Score":"83.4","KEGG ID":"C00645","MS1 Composite Spectrum":"(220.0822, 5455.76)(221.0861, 643.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O6","Frequency":"1","HMP ID":"HMDB01129","LMP ID":""},{"Metabolite":"N-Acetylmuramic acid","Annotations":"N-Acetylmuramic acid [ C11 H19 N O8, overall=50.96, db=50.96, CAS ID=10597-89-4, KEGG ID=C02713, METLIN ID=3421 ]","CAS Number":"10597-89-4","ChEBI ID":"","Compound Name":"N-Acetylmuramic acid","Ionization mode":"-","Mass":"293.1101","Retention Time":"1.612","Score":"50.96","KEGG ID":"C02713","MS1 Composite Spectrum":"(292.1029, 5058.36)(293.1013, 1124.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylmuramic acid +0.947","Annotations":"N-Acetylmuramic acid [ C11 H19 N O8, overall=63.28, db=63.28, CAS ID=10597-89-4, KEGG ID=C02713, METLIN ID=3421 ]","CAS Number":"10597-89-4","ChEBI ID":"","Compound Name":"N-Acetylmuramic acid +0.947","Ionization mode":"+","Mass":"293.1123","Retention Time":"0.947","Score":"63.28","KEGG ID":"C02713","MS1 Composite Spectrum":"(294.1196, 18016.43)(295.1207, 4215.11)(296.1247, 6663.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylmuramic acid +1.44","Annotations":"N-Acetylmuramic acid [ C11 H19 N O8, overall=14.84, db=14.84, CAS ID=10597-89-4, KEGG ID=C02713, METLIN ID=3421 ]","CAS Number":"10597-89-4","ChEBI ID":"","Compound Name":"N-Acetylmuramic acid +1.44","Ionization mode":"+","Mass":"293.1128","Retention Time":"1.44","Score":"14.84","KEGG ID":"C02713","MS1 Composite Spectrum":"(316.1024, 1580.89)(294.1198, 2743.35)(295.1321, 1205.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylmuramoyl-Ala","Annotations":"N-Acetylmuramoyl-Ala [ C14 H24 N2 O9, overall=46.68, db=46.68, KEGG ID=C02999, METLIN ID=65878 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetylmuramoyl-Ala","Ionization mode":"+","Mass":"386.1265","Retention Time":"3.336","Score":"46.68","KEGG ID":"C02999","MS1 Composite Spectrum":"(387.1338, 6420.96)(388.1393, 1581.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylneuraminic Acid -1.068","Annotations":"N-Acetylneuraminic Acid [ C11 H19 N O9, overall=42.91, db=42.91, CAS ID=131-48-6, KEGG ID=C00270, METLIN ID=24101, HMP ID=HMDB00800 ]","CAS Number":"131-48-6","ChEBI ID":"","Compound Name":"N-Acetylneuraminic Acid -1.068","Ionization mode":"-","Mass":"327.1161","Retention Time":"1.068","Score":"42.91","KEGG ID":"C00270","MS1 Composite Spectrum":"(326.1097, 1328.56)(308.0975, 1792.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O9","Frequency":"1","HMP ID":"HMDB00800","LMP ID":""},{"Metabolite":"N-Acetyl-p-benzoquinonimine","Annotations":"N-Acetyl-p-benzoquinonimine [ C8 H7 N O2, overall=46.70, db=46.70, CAS ID=50700-49-7, METLIN ID=578 ]","CAS Number":"50700-49-7","ChEBI ID":"","Compound Name":"N-Acetyl-p-benzoquinonimine","Ionization mode":"+","Mass":"149.0485","Retention Time":"1.176","Score":"46.7","KEGG ID":"","MS1 Composite Spectrum":"(167.0819, 6799.24)(299.108, 1421.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylprocainamide","Annotations":"N-Acetylprocainamide [ C15 H23 N3 O2, overall=84.25, db=84.25, CAS ID=32795-44-1, METLIN ID=2102 ]","CAS Number":"32795-44-1","ChEBI ID":"","Compound Name":"N-Acetylprocainamide","Ionization mode":"+","Mass":"277.1791","Retention Time":"3.2","Score":"84.25","KEGG ID":"","MS1 Composite Spectrum":"(278.1864, 8110.82)(279.1892, 1672.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-acetylsphingosine 1-phosphate","Annotations":"N-acetylsphingosine 1-phosphate [ C20 H40 N O6 P, overall=64.45, db=64.45, Lipid ID=LMSP03010032, METLIN ID=53980 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-acetylsphingosine 1-phosphate","Ionization mode":"+","Mass":"443.2411","Retention Time":"6.242","Score":"64.45","KEGG ID":"","MS1 Composite Spectrum":"(444.2484, 6342.25)(445.254, 2144.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H40 N O6 P","Frequency":"1","HMP ID":"","LMP ID":"LMSP03010032"},{"Metabolite":"N-Acetylsulfadiazine","Annotations":"N-Acetylsulfadiazine [ C12 H12 N4 O3 S, overall=68.10, db=68.10, CAS ID=127-74-2, METLIN ID=2436 ]","CAS Number":"127-74-2","ChEBI ID":"","Compound Name":"N-Acetylsulfadiazine","Ionization mode":"-","Mass":"292.0614","Retention Time":"3.123","Score":"68.1","KEGG ID":"","MS1 Composite Spectrum":"(291.0541, 10916.17)(292.0576, 1798.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylvanilalanine +1.62","Annotations":"N-Acetylvanilalanine [ C12 H15 N O5, overall=27.88, db=27.88, METLIN ID=62449, HMP ID=HMDB11716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetylvanilalanine +1.62","Ionization mode":"+","Mass":"253.0974","Retention Time":"1.62","Score":"27.88","KEGG ID":"","MS1 Composite Spectrum":"(254.1048, 3887.55)(271.1309, 1924.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O5","Frequency":"1","HMP ID":"HMDB11716","LMP ID":""},{"Metabolite":"NAc-FnorLRF-amide","Annotations":"NAc-FnorLRF-amide [ C32 H46 N8 O5, overall=62.85, db=62.85, KEGG ID=C11606, METLIN ID=69127 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NAc-FnorLRF-amide","Ionization mode":"+","Mass":"644.3411","Retention Time":"8.129","Score":"62.85","KEGG ID":"C11606","MS1 Composite Spectrum":"(645.3484, 2494.23)(646.3511, 1362.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H46 N8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NAc-FnorLRF-amide +9.26","Annotations":"NAc-FnorLRF-amide [ C32 H46 N8 O5, overall=51.98, db=51.98, KEGG ID=C11606, METLIN ID=69127 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NAc-FnorLRF-amide +9.26","Ionization mode":"+","Mass":"622.3546","Retention Time":"9.26","Score":"51.98","KEGG ID":"C11606","MS1 Composite Spectrum":"(645.3447, 1677.57)(623.3616, 4347.86)(624.3661, 1519.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H46 N8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nadolol","Annotations":"Nadolol [ C17 H27 N O4, overall=75.81, db=75.81, CAS ID=42200-33-9, KEGG ID=C07249, METLIN ID=1382 ]","CAS Number":"42200-33-9","ChEBI ID":"","Compound Name":"Nadolol","Ionization mode":"+","Mass":"331.1747","Retention Time":"1.412","Score":"75.81","KEGG ID":"C07249","MS1 Composite Spectrum":"(332.182, 7261.7)(333.191, 1456.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nafenopin glucuronide","Annotations":"Nafenopin glucuronide [ C26 H30 O9, overall=71.79, db=71.79, KEGG ID=C11608, METLIN ID=69129 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nafenopin glucuronide","Ionization mode":"-","Mass":"486.191","Retention Time":"6.998","Score":"71.79","KEGG ID":"C11608","MS1 Composite Spectrum":"(485.1837, 3034.45)(486.1867, 747.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H30 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nafoxidine +7.002","Annotations":"Nafoxidine [ C29 H31 N O2, overall=79.44, db=79.44, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ]","CAS Number":"1845-11-0","ChEBI ID":"","Compound Name":"Nafoxidine +7.002","Ionization mode":"+","Mass":"447.2165","Retention Time":"7.002","Score":"79.44","KEGG ID":"C14212","MS1 Composite Spectrum":"(448.2238, 6102.35)(449.2277, 1868.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H31 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nafoxidine +7.088","Annotations":"Nafoxidine [ C29 H31 N O2, overall=74.00, db=74.00, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ]","CAS Number":"1845-11-0","ChEBI ID":"","Compound Name":"Nafoxidine +7.088","Ionization mode":"+","Mass":"447.2165","Retention Time":"7.088","Score":"74","KEGG ID":"C14212","MS1 Composite Spectrum":"(448.2238, 4345.94)(449.2301, 1470.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H31 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nalbuphine-3-sulfate","Annotations":"Nalbuphine-3-sulfate [ C21 H27 N O7 S, overall=47.54, db=47.54, CAS ID=, METLIN ID=1407 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nalbuphine-3-sulfate","Ionization mode":"-","Mass":"437.1527","Retention Time":"1.383","Score":"47.54","KEGG ID":"","MS1 Composite Spectrum":"(436.1444, 1443.3)(496.1673, 1779.57)(497.171, 673.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Naloxol","Annotations":"Naloxol [ C19 H23 N O4, overall=47.36, db=47.36, CAS ID=58691-01-3, METLIN ID=1419 ]","CAS Number":"58691-01-3","ChEBI ID":"","Compound Name":"Naloxol","Ionization mode":"+","Mass":"329.1617","Retention Time":"3.793","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(352.1495, 1390.25)(330.1697, 2612.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Naloxol +5.045","Annotations":"Naloxol [ C19 H23 N O4, overall=52.61, db=52.61, CAS ID=58691-01-3, METLIN ID=1419 ]","CAS Number":"58691-01-3","ChEBI ID":"","Compound Name":"Naloxol +5.045","Ionization mode":"+","Mass":"346.1896","Retention Time":"5.045","Score":"52.61","KEGG ID":"","MS1 Composite Spectrum":"(347.1969, 4927.64)(348.1963, 1968.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-alpha-Acetyl-L-2,4-diaminobutyrate +1.127","Annotations":"N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=81.80, db=81.80, KEGG ID=C19929, METLIN ID=73433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-alpha-Acetyl-L-2,4-diaminobutyrate +1.127","Ionization mode":"+","Mass":"160.0855","Retention Time":"1.127","Score":"81.8","KEGG ID":"C19929","MS1 Composite Spectrum":"(161.0928, 35083.91)(162.0971, 2397.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nandrolone phenpropionate +9.892","Annotations":"Nandrolone phenpropionate [ C27 H34 O3, overall=84.26, db=84.26, CAS ID=62-90-8, KEGG ID=C08155, METLIN ID=66836 ]","CAS Number":"62-90-8","ChEBI ID":"","Compound Name":"Nandrolone phenpropionate +9.892","Ionization mode":"+","Mass":"406.2507","Retention Time":"9.892","Score":"84.26","KEGG ID":"C08155","MS1 Composite Spectrum":"(429.2402, 19738.83)(430.2442, 5250.54)(431.2419, 2021.5)(835.4817, 2127.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nantenine","Annotations":"Nantenine [ C20 H21 N O4, overall=46.65, db=46.65, CAS ID=2565-01-7, KEGG ID=C19985, METLIN ID=73472 ]","CAS Number":"1/7/2565","ChEBI ID":"","Compound Name":"Nantenine","Ionization mode":"+","Mass":"339.1472","Retention Time":"3.741","Score":"46.65","KEGG ID":"C19985","MS1 Composite Spectrum":"(340.1538, 1293.8)(696.3285, 6040.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nantenine +5.625","Annotations":"Nantenine [ C20 H21 N O4, overall=52.45, db=52.45, CAS ID=2565-01-7, KEGG ID=C19985, METLIN ID=73472 ]","CAS Number":"1/7/2565","ChEBI ID":"","Compound Name":"Nantenine +5.625","Ionization mode":"+","Mass":"356.1749","Retention Time":"5.625","Score":"52.45","KEGG ID":"C19985","MS1 Composite Spectrum":"(357.1822, 3735.03)(358.177, 1407.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nap-Lys-OH","Annotations":"Nap-Lys-OH [ C24 H25 N3 O6, overall=42.77, db=42.77, METLIN ID=65277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nap-Lys-OH","Ionization mode":"+","Mass":"217.0745","Retention Time":"1.623","Score":"42.77","KEGG ID":"","MS1 Composite Spectrum":"(235.1081, 1236.06)(452.1831, 1330.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nap-Nap-OH","Annotations":"Nap-Nap-OH [ C31 H24 N2 O6, overall=86.07, db=86.07, METLIN ID=65337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nap-Nap-OH","Ionization mode":"+","Mass":"520.1629","Retention Time":"5.513","Score":"86.07","KEGG ID":"","MS1 Composite Spectrum":"(543.1519, 2220.12)(521.1702, 44453.85)(522.1732, 11985.24)(523.1721, 3724.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H24 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-arachidonoyl alanine","Annotations":"N-arachidonoyl alanine [ C23 H37 N O3, overall=34.96, db=34.96, Lipid ID=LMFA08020153, METLIN ID=75534 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-arachidonoyl alanine","Ionization mode":"+","Mass":"353.2957","Retention Time":"10.408","Score":"34.96","KEGG ID":"","MS1 Composite Spectrum":"(376.2869, 1909.7)(371.3271, 1571.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H37 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020153"},{"Metabolite":"Narbomycin","Annotations":"Narbomycin [ C28 H47 N O7, overall=46.89, db=46.89, CAS ID=6036-25-5, KEGG ID=C11998, METLIN ID=63707 ]","CAS Number":"6036-25-5","ChEBI ID":"","Compound Name":"Narbomycin","Ionization mode":"+","Mass":"531.3153","Retention Time":"6.181","Score":"46.89","KEGG ID":"C11998","MS1 Composite Spectrum":"(532.3225, 4276.19)(533.3207, 1589.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H47 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Navenone A","Annotations":"Navenone A [ C15 H15 N O, overall=47.60, db=47.60, CAS ID=62695-67-4, KEGG ID=C17019, METLIN ID=71504 ]","CAS Number":"62695-67-4","ChEBI ID":"","Compound Name":"Navenone A","Ionization mode":"+","Mass":"225.1153","Retention Time":"3.186","Score":"47.6","KEGG ID":"C17019","MS1 Composite Spectrum":"(248.1042, 2494.24)(226.1227, 5473.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NBD-FTY720 phenoxy","Annotations":"NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=32.94, db=32.94, METLIN ID=64844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NBD-FTY720 phenoxy","Ionization mode":"+","Mass":"490.2542","Retention Time":"6.01","Score":"32.94","KEGG ID":"","MS1 Composite Spectrum":"(491.2614, 6045.54)(492.2535, 2875.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NBD-FTY720 phenoxy +6.222","Annotations":"NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=80.39, db=80.39, METLIN ID=64844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NBD-FTY720 phenoxy +6.222","Ionization mode":"+","Mass":"490.254","Retention Time":"6.222","Score":"80.39","KEGG ID":"","MS1 Composite Spectrum":"(491.2613, 6420.25)(492.2654, 1627.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NBD-FTY720 phenoxy +6.413","Annotations":"NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=81.14, db=81.14, METLIN ID=64844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NBD-FTY720 phenoxy +6.413","Ionization mode":"+","Mass":"490.2543","Retention Time":"6.413","Score":"81.14","KEGG ID":"","MS1 Composite Spectrum":"(491.2616, 10171.67)(492.2646, 2830.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzoyl-4-methoxyanthranilate","Annotations":"N-Benzoyl-4-methoxyanthranilate [ C15 H13 N O4, overall=26.23, db=26.23, KEGG ID=C04208, METLIN ID=66138 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Benzoyl-4-methoxyanthranilate","Ionization mode":"+","Mass":"271.087","Retention Time":"3.831","Score":"26.23","KEGG ID":"C04208","MS1 Composite Spectrum":"(272.0927, 1111.5)(289.121, 3309.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzoyl-4-methoxyanthranilate -5.379","Annotations":"N-Benzoyl-4-methoxyanthranilate [ C15 H13 N O4, overall=67.45, db=67.45, KEGG ID=C04208, METLIN ID=66138 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Benzoyl-4-methoxyanthranilate -5.379","Ionization mode":"-","Mass":"317.09","Retention Time":"5.379","Score":"67.45","KEGG ID":"C04208","MS1 Composite Spectrum":"(316.0827, 3172.27)(317.0864, 944.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzoyl-D-arginine-4-nitroanilide","Annotations":"N-Benzoyl-D-arginine-4-nitroanilide [ C19 H22 N6 O4, overall=46.74, db=46.74, KEGG ID=C04303, METLIN ID=66158 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Benzoyl-D-arginine-4-nitroanilide","Ionization mode":"+","Mass":"398.1691","Retention Time":"1.394","Score":"46.74","KEGG ID":"C04303","MS1 Composite Spectrum":"(399.1758, 1731.65)(416.2035, 2265.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzylformamide +1.284","Annotations":"N-Benzylformamide [ C8 H9 N O, overall=47.54, db=47.54, CAS ID=6343-54-0, KEGG ID=C15561, METLIN ID=70966 ]","CAS Number":"6343-54-0","ChEBI ID":"","Compound Name":"N-Benzylformamide +1.284","Ionization mode":"+","Mass":"135.0686","Retention Time":"1.284","Score":"47.54","KEGG ID":"C15561","MS1 Composite Spectrum":"(136.0758, 12335.38)(153.1028, 2400.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzylformamide -4.485","Annotations":"N-Benzylformamide [ C8 H9 N O, overall=68.25, db=68.25, CAS ID=6343-54-0, KEGG ID=C15561, METLIN ID=70966 ]","CAS Number":"6343-54-0","ChEBI ID":"","Compound Name":"N-Benzylformamide -4.485","Ionization mode":"-","Mass":"135.0676","Retention Time":"4.485","Score":"68.25","KEGG ID":"C15561","MS1 Composite Spectrum":"(134.0603, 3607.76)(135.0643, 626.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzyloxycarbonylglycine +1.391","Annotations":"N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=31.14, db=31.14, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ]","CAS Number":"1138-80-3","ChEBI ID":"","Compound Name":"N-Benzyloxycarbonylglycine +1.391","Ionization mode":"+","Mass":"209.0708","Retention Time":"1.391","Score":"31.14","KEGG ID":"C03710","MS1 Composite Spectrum":"(210.0781, 3576.84)(227.1047, 7104.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butyl-2-cyanoacrylate +1.666","Annotations":"n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=45.92, db=45.92, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ]","CAS Number":"25154-80-7","ChEBI ID":"","Compound Name":"n-Butyl-2-cyanoacrylate +1.666","Ionization mode":"+","Mass":"153.0795","Retention Time":"1.666","Score":"45.92","KEGG ID":"C13415","MS1 Composite Spectrum":"(154.0868, 4530.01)(171.1131, 1774.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butylbenzene +10.222","Annotations":"n-Butylbenzene [ C10 H14, overall=81.04, db=81.04, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ]","CAS Number":"104-51-8","ChEBI ID":"","Compound Name":"n-Butylbenzene +10.222","Ionization mode":"+","Mass":"134.1098","Retention Time":"10.222","Score":"81.04","KEGG ID":"C18150","MS1 Composite Spectrum":"(135.1171, 8455.87)(136.1197, 1290.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butylbenzene +10.398","Annotations":"n-Butylbenzene [ C10 H14, overall=46.75, db=46.75, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ]","CAS Number":"104-51-8","ChEBI ID":"","Compound Name":"n-Butylbenzene +10.398","Ionization mode":"+","Mass":"117.0835","Retention Time":"10.398","Score":"46.75","KEGG ID":"C18150","MS1 Composite Spectrum":"(135.1172, 7809.34)(252.202, 1407.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Carboxyethyl-?-aminobutyric acid +1.402","Annotations":"N-Carboxyethyl-?-aminobutyric acid [ C7 H13 N O4, overall=46.91, db=46.91, CAS ID=4386-03-2, KEGG ID=, METLIN ID=6542, HMP ID=HMDB02201 ]","CAS Number":"3/2/4386","ChEBI ID":"","Compound Name":"N-Carboxyethyl-?-aminobutyric acid +1.402","Ionization mode":"+","Mass":"158.0588","Retention Time":"1.402","Score":"46.91","KEGG ID":"","MS1 Composite Spectrum":"(176.0921, 10133.99)(334.1543, 3263.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O4","Frequency":"1","HMP ID":"HMDB02201","LMP ID":""},{"Metabolite":"N-cis-tetradec-9Z-enoyl-L-Homoserine lactone +10.459","Annotations":"N-cis-tetradec-9Z-enoyl-L-Homoserine lactone [ C18 H31 N O3, overall=39.89, db=39.89, METLIN ID=64725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-cis-tetradec-9Z-enoyl-L-Homoserine lactone +10.459","Ionization mode":"+","Mass":"309.2292","Retention Time":"10.459","Score":"39.89","KEGG ID":"","MS1 Composite Spectrum":"(332.2203, 1353.66)(310.2361, 3620.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=85.05, db=85.05, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide","Ionization mode":"+","Mass":"127.0997","Retention Time":"1.188","Score":"85.05","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.107, 22202.44)(129.1092, 2162.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide +2.777","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=46.79, db=46.79, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide +2.777","Ionization mode":"+","Mass":"127.1","Retention Time":"2.777","Score":"46.79","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.1073, 3712.39)(145.1339, 6856.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclopropylammeline","Annotations":"N-Cyclopropylammeline [ C6 H9 N5 O, overall=46.68, db=46.68, KEGG ID=C14148, METLIN ID=69835 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Cyclopropylammeline","Ionization mode":"+","Mass":"167.0812","Retention Time":"3.065","Score":"46.68","KEGG ID":"C14148","MS1 Composite Spectrum":"(168.0884, 4633.55)(352.1974, 1669.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Dealkylzuclopenthixol","Annotations":"N-Dealkylzuclopenthixol [ C20 H21 Cl N2 S, overall=47.57, db=47.57, CAS ID=21642-94-4, METLIN ID=3111 ]","CAS Number":"21642-94-4","ChEBI ID":"","Compound Name":"N-Dealkylzuclopenthixol","Ionization mode":"+","Mass":"334.127","Retention Time":"3.709","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(357.1188, 2527.93)(352.1592, 1741.75)(353.1743, 495.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 Cl N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Dealkylzuclopenthixol sulfoxide","Annotations":"N-Dealkylzuclopenthixol sulfoxide [ C20 H21 Cl N2 O S, overall=34.33, db=34.33, CAS ID=21642-95-5, METLIN ID=3112 ]","CAS Number":"21642-95-5","ChEBI ID":"","Compound Name":"N-Dealkylzuclopenthixol sulfoxide","Ionization mode":"-","Mass":"372.1033","Retention Time":"1.32","Score":"34.33","KEGG ID":"","MS1 Composite Spectrum":"(371.0967, 2138.63)(431.1157, 1209.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 Cl N2 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-depyridomethyl-Indinavir +7.395","Annotations":"N-depyridomethyl-Indinavir [ C30 H42 N4 O4, overall=59.34, db=59.34, CAS ID=150323-38-9, METLIN ID=822 ]","CAS Number":"150323-38-9","ChEBI ID":"","Compound Name":"N-depyridomethyl-Indinavir +7.395","Ionization mode":"+","Mass":"544.304","Retention Time":"7.395","Score":"59.34","KEGG ID":"","MS1 Composite Spectrum":"(545.3113, 2431.45)(546.3139, 1272.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-depyridomethyl-Indinavir +8.33","Annotations":"N-depyridomethyl-Indinavir [ C30 H42 N4 O4, overall=50.26, db=50.26, CAS ID=150323-38-9, METLIN ID=822 ]","CAS Number":"150323-38-9","ChEBI ID":"","Compound Name":"N-depyridomethyl-Indinavir +8.33","Ionization mode":"+","Mass":"544.3061","Retention Time":"8.33","Score":"50.26","KEGG ID":"","MS1 Composite Spectrum":"(545.3134, 3477.24)(546.316, 1548.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethylclobazam","Annotations":"N-Desmethylclobazam [ C15 H11 Cl N2 O2, overall=58.46, db=58.46, CAS ID=22316-55-8, METLIN ID=1864 ]","CAS Number":"22316-55-8","ChEBI ID":"","Compound Name":"N-Desmethylclobazam","Ionization mode":"+","Mass":"303.0779","Retention Time":"3.43","Score":"58.46","KEGG ID":"","MS1 Composite Spectrum":"(304.0852, 23162.24)(305.0885, 3231.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H11 Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethyldiphenhydramine","Annotations":"N-Desmethyldiphenhydramine [ C16 H19 N O, overall=38.34, db=38.34, CAS ID=17471-10-2, METLIN ID=2314 ]","CAS Number":"17471-10-2","ChEBI ID":"","Compound Name":"N-Desmethyldiphenhydramine","Ionization mode":"+","Mass":"241.1491","Retention Time":"1.397","Score":"38.34","KEGG ID":"","MS1 Composite Spectrum":"(264.1391, 3798.12)(242.1555, 5249.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethylmifepristone (RU 42633)","Annotations":"N-Desmethylmifepristone (RU 42633) [ C28 H33 N O2, overall=70.56, db=70.56, CAS ID=104004-96-8, METLIN ID=1305 ]","CAS Number":"104004-96-8","ChEBI ID":"","Compound Name":"N-Desmethylmifepristone (RU 42633)","Ionization mode":"+","Mass":"437.2317","Retention Time":"8.196","Score":"70.56","KEGG ID":"","MS1 Composite Spectrum":"(438.239, 4131.84)(439.2437, 1561.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H33 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethylmifepristone (RU 42633) +5.66","Annotations":"N-Desmethylmifepristone (RU 42633) [ C28 H33 N O2, overall=47.51, db=47.51, CAS ID=104004-96-8, METLIN ID=1305 ]","CAS Number":"104004-96-8","ChEBI ID":"","Compound Name":"N-Desmethylmifepristone (RU 42633) +5.66","Ionization mode":"+","Mass":"398.2243","Retention Time":"5.66","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(416.2582, 11402.22)(814.4801, 1170.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H33 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethyltolmetin +3.46","Annotations":"N-Desmethyltolmetin [ C14 H13 N O3, overall=44.75, db=44.75, CAS ID=83263-12-1, METLIN ID=2872 ]","CAS Number":"83263-12-1","ChEBI ID":"","Compound Name":"N-Desmethyltolmetin +3.46","Ionization mode":"+","Mass":"243.0921","Retention Time":"3.46","Score":"44.75","KEGG ID":"","MS1 Composite Spectrum":"(244.0994, 5323.82)(245.1005, 1563.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethyltrifluoperazine","Annotations":"N-Desmethyltrifluoperazine [ C20 H22 F3 N3 S, overall=63.69, db=63.69, CAS ID=2804-16-2, METLIN ID=2934 ]","CAS Number":"2804-16-2","ChEBI ID":"","Compound Name":"N-Desmethyltrifluoperazine","Ionization mode":"+","Mass":"410.1757","Retention Time":"3.33","Score":"63.69","KEGG ID":"","MS1 Composite Spectrum":"(411.183, 4721.87)(412.1834, 1499.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 F3 N3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Despropylpergolide +1.279","Annotations":"N-Despropylpergolide [ C16 H20 N2 S, overall=50.62, db=50.62, CAS ID=72821-91-1, METLIN ID=1790 ]","CAS Number":"72821-91-1","ChEBI ID":"","Compound Name":"N-Despropylpergolide +1.279","Ionization mode":"+","Mass":"294.1153","Retention Time":"1.279","Score":"50.62","KEGG ID":"","MS1 Composite Spectrum":"(295.1226, 5638.26)(296.1316, 2178.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Despropylpergolide +3.454","Annotations":"N-Despropylpergolide [ C16 H20 N2 S, overall=42.17, db=42.17, CAS ID=72821-91-1, METLIN ID=1790 ]","CAS Number":"72821-91-1","ChEBI ID":"","Compound Name":"N-Despropylpergolide +3.454","Ionization mode":"+","Mass":"272.138","Retention Time":"3.454","Score":"42.17","KEGG ID":"","MS1 Composite Spectrum":"(273.1471, 1278.69)(290.1715, 6741.87)(291.1732, 2090.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Glucosylarylamine +3.184","Annotations":"N-D-Glucosylarylamine [ C12 H17 N O5, overall=65.66, db=65.66, KEGG ID=C03142, METLIN ID=65913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Glucosylarylamine +3.184","Ionization mode":"+","Mass":"255.1131","Retention Time":"3.184","Score":"65.66","KEGG ID":"C03142","MS1 Composite Spectrum":"(256.121, 3995.68)(257.1134, 691.67)(273.1452, 3260.6)(274.147, 939.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Glucosylarylamine +3.572","Annotations":"N-D-Glucosylarylamine [ C12 H17 N O5, overall=80.33, db=80.33, KEGG ID=C03142, METLIN ID=65913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Glucosylarylamine +3.572","Ionization mode":"+","Mass":"255.1117","Retention Time":"3.572","Score":"80.33","KEGG ID":"C03142","MS1 Composite Spectrum":"(256.119, 22341.87)(257.1225, 3578.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Didesethylquinagolide sulfate","Annotations":"N-Didesethylquinagolide sulfate [ C16 H25 N3 O6 S2, overall=71.22, db=71.22, CAS ID=, METLIN ID=2215 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Didesethylquinagolide sulfate","Ionization mode":"-","Mass":"419.1178","Retention Time":"1.086","Score":"71.22","KEGG ID":"","MS1 Composite Spectrum":"(418.1106, 9590.88)(419.1143, 1807.92)(420.1086, 3145.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N3 O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine +1.061","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=83.19, db=83.19, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine +1.061","Ionization mode":"+","Mass":"274.0668","Retention Time":"1.061","Score":"83.19","KEGG ID":"C15586","MS1 Composite Spectrum":"(275.0741, 12163.32)(276.0775, 1501.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neamine (Neomycin A)","Annotations":"Neamine (Neomycin A) [ C12 H26 N4 O6, overall=59.59, db=59.59, CAS ID=3947-65-7, KEGG ID=C01441, METLIN ID=1488 ]","CAS Number":"3947-65-7","ChEBI ID":"","Compound Name":"Neamine (Neomycin A)","Ionization mode":"+","Mass":"344.169","Retention Time":"1.332","Score":"59.59","KEGG ID":"C01441","MS1 Composite Spectrum":"(345.1763, 3915.31)(346.1744, 1637.58)(347.1788, 1666.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nebramycin factor 5' +5.446","Annotations":"Nebramycin factor 5' [ C19 H38 N6 O10, overall=63.44, db=63.44, CAS ID=51736-77-7, KEGG ID=C18001, METLIN ID=71997 ]","CAS Number":"51736-77-7","ChEBI ID":"","Compound Name":"Nebramycin factor 5' +5.446","Ionization mode":"+","Mass":"527.2907","Retention Time":"5.446","Score":"63.44","KEGG ID":"C18001","MS1 Composite Spectrum":"(510.287, 1658.32)(528.2982, 3639.36)(529.3033, 1302.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N6 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nebramycin factor 5' +5.997","Annotations":"Nebramycin factor 5' [ C19 H38 N6 O10, overall=67.28, db=67.28, CAS ID=51736-77-7, KEGG ID=C18001, METLIN ID=71997 ]","CAS Number":"51736-77-7","ChEBI ID":"","Compound Name":"Nebramycin factor 5' +5.997","Ionization mode":"+","Mass":"527.2914","Retention Time":"5.997","Score":"67.28","KEGG ID":"C18001","MS1 Composite Spectrum":"(528.2987, 4609.65)(529.3024, 1607.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N6 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neocnidilide","Annotations":"Neocnidilide [ C12 H18 O2, overall=68.88, db=68.88, CAS ID=4567-33-3, KEGG ID=C17002, METLIN ID=71493 ]","CAS Number":"4567-33-3","ChEBI ID":"","Compound Name":"Neocnidilide","Ionization mode":"-","Mass":"240.136","Retention Time":"6.223","Score":"68.88","KEGG ID":"C17002","MS1 Composite Spectrum":"(239.1287, 3565.3)(240.1326, 891.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neocnidilide -9.902","Annotations":"Neocnidilide [ C12 H18 O2, overall=57.64, db=57.64, CAS ID=4567-33-3, KEGG ID=C17002, METLIN ID=71493 ]","CAS Number":"4567-33-3","ChEBI ID":"","Compound Name":"Neocnidilide -9.902","Ionization mode":"-","Mass":"240.1355","Retention Time":"9.902","Score":"57.64","KEGG ID":"C17002","MS1 Composite Spectrum":"(239.1282, 2867.26)(240.1303, 812.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neoilludin A +4.488","Annotations":"Neoilludin A [ C15 H22 O6, overall=79.56, db=79.56, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A +4.488","Ionization mode":"+","Mass":"315.169","Retention Time":"4.488","Score":"79.56","KEGG ID":"C19956","MS1 Composite Spectrum":"(316.1763, 13062.53)(317.1801, 2645.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neoilludin A -6.808","Annotations":"Neoilludin A [ C15 H22 O6, overall=94.56, db=94.56, KEGG ID=C19956, METLIN ID=73450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neoilludin A -6.808","Ionization mode":"-","Mass":"298.141","Retention Time":"6.808","Score":"94.56","KEGG ID":"C19956","MS1 Composite Spectrum":"(297.1337, 20674.47)(298.1367, 3250.88)(299.1446, 883.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neoisostegane","Annotations":"Neoisostegane [ C23 H26 O7, overall=71.85, db=71.85, CAS ID=87084-98-8, KEGG ID=C10707, METLIN ID=68513 ]","CAS Number":"87084-98-8","ChEBI ID":"","Compound Name":"Neoisostegane","Ionization mode":"-","Mass":"414.1699","Retention Time":"8.332","Score":"71.85","KEGG ID":"C10707","MS1 Composite Spectrum":"(413.1626, 4154.05)(414.1645, 1141.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neolinustatin","Annotations":"Neolinustatin [ C17 H29 N O11, overall=46.54, db=46.54, CAS ID=72229-42-6, KEGG ID=C08336, METLIN ID=66915 ]","CAS Number":"72229-42-6","ChEBI ID":"","Compound Name":"Neolinustatin","Ionization mode":"+","Mass":"203.0729","Retention Time":"1.628","Score":"46.54","KEGG ID":"C08336","MS1 Composite Spectrum":"(221.1047, 3011.65)(424.182, 3830.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neostigmine","Annotations":"Neostigmine [ C12 H19 N2 O2, overall=58.14, db=58.14, CAS ID=59-99-4, KEGG ID=C07258, METLIN ID=1490 ]","CAS Number":"59-99-4","ChEBI ID":"","Compound Name":"Neostigmine","Ionization mode":"+","Mass":"205.111","Retention Time":"3.431","Score":"58.14","KEGG ID":"C07258","MS1 Composite Spectrum":"(206.1182, 1463.44)(223.1449, 33707.09)(224.1447, 8934.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neurosporaxanthin beta-D-glucopyranoside","Annotations":"Neurosporaxanthin beta-D-glucopyranoside [ C41 H56 O7, overall=59.18, db=59.18, Lipid ID=LMPR01070207, CAS ID=, METLIN ID=41458 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neurosporaxanthin beta-D-glucopyranoside","Ionization mode":"+","Mass":"660.403","Retention Time":"12.244","Score":"59.18","KEGG ID":"","MS1 Composite Spectrum":"(661.4103, 4094.27)(662.4174, 1280.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H56 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPR01070207"},{"Metabolite":"N-Feruloylglycine","Annotations":"N-Feruloylglycine [ C12 H13 N O5, overall=85.61, db=85.61, KEGG ID=C02564, METLIN ID=65789 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Feruloylglycine","Ionization mode":"-","Mass":"251.079","Retention Time":"4.878","Score":"85.61","KEGG ID":"C02564","MS1 Composite Spectrum":"(250.0717, 8324.95)(251.0752, 1224.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Feruloylglycine +3.534","Annotations":"N-Feruloylglycine [ C12 H13 N O5, overall=46.39, db=46.39, KEGG ID=C02564, METLIN ID=65789 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Feruloylglycine +3.534","Ionization mode":"+","Mass":"251.0796","Retention Time":"3.534","Score":"46.39","KEGG ID":"C02564","MS1 Composite Spectrum":"(252.0872, 2412.79)(269.1129, 2300.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-heptanoyl-homoserine lactone","Annotations":"N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=78.40, db=78.40, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ]","CAS Number":"177158-20-2","ChEBI ID":"","Compound Name":"N-heptanoyl-homoserine lactone","Ionization mode":"+","Mass":"213.1377","Retention Time":"5.298","Score":"78.4","KEGG ID":"C11844","MS1 Composite Spectrum":"(236.1284, 2987.14)(214.1447, 22473.24)(215.1453, 2816.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-heptanoyl-homoserine lactone +5.802","Annotations":"N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=83.78, db=83.78, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ]","CAS Number":"177158-20-2","ChEBI ID":"","Compound Name":"N-heptanoyl-homoserine lactone +5.802","Ionization mode":"+","Mass":"213.1374","Retention Time":"5.802","Score":"83.78","KEGG ID":"C11844","MS1 Composite Spectrum":"(236.1282, 4285.35)(214.1444, 31364.04)(215.1466, 4345.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-1-aminonaphthalene +3.565","Annotations":"N-Hydroxy-1-aminonaphthalene [ C10 H9 N O, overall=41.62, db=41.62, CAS ID=607-30-7, KEGG ID=C14789, METLIN ID=70323 ]","CAS Number":"607-30-7","ChEBI ID":"","Compound Name":"N-Hydroxy-1-aminonaphthalene +3.565","Ionization mode":"+","Mass":"159.0699","Retention Time":"3.565","Score":"41.62","KEGG ID":"C14789","MS1 Composite Spectrum":"(341.1296, 1461.6)(177.1033, 1566.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +0.948","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=59.41, db=59.41, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +0.948","Ionization mode":"+","Mass":"198.0997","Retention Time":"0.948","Score":"59.41","KEGG ID":"C19712","MS1 Composite Spectrum":"(199.107, 39728.89)(200.1072, 7470.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +1.631","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=92.63, db=92.63, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +1.631","Ionization mode":"+","Mass":"159.0928","Retention Time":"1.631","Score":"92.63","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.082, 156477.61)(183.0853, 16331.86)(184.0953, 3116.67)(341.1706, 2559.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +1.656","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=39.69, db=39.69, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +1.656","Ionization mode":"+","Mass":"181.0744","Retention Time":"1.656","Score":"39.69","KEGG ID":"C19712","MS1 Composite Spectrum":"(204.0644, 3402.32)(199.1069, 1261.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +4.289","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=69.96, db=69.96, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +4.289","Ionization mode":"+","Mass":"181.0747","Retention Time":"4.289","Score":"69.96","KEGG ID":"C19712","MS1 Composite Spectrum":"(204.0644, 4885.52)(182.082, 90435.19)(183.0903, 9243.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +5.05","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=76.40, db=76.40, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +5.05","Ionization mode":"+","Mass":"181.0748","Retention Time":"5.05","Score":"76.4","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.082, 19264.44)(183.0834, 2726.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +5.798","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=46.17, db=46.17, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +5.798","Ionization mode":"+","Mass":"164.0479","Retention Time":"5.798","Score":"46.17","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0817, 12421.4)(346.1298, 1221.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +6.422","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=43.29, db=43.29, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +6.422","Ionization mode":"+","Mass":"181.075","Retention Time":"6.422","Score":"43.29","KEGG ID":"C19712","MS1 Composite Spectrum":"(164.0721, 2606.04)(182.0821, 4678.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxynorcocaine +1.177","Annotations":"N-Hydroxynorcocaine [ C16 H19 N O5, overall=67.06, db=67.06, CAS ID=72182-43-5, METLIN ID=1906 ]","CAS Number":"72182-43-5","ChEBI ID":"","Compound Name":"N-Hydroxynorcocaine +1.177","Ionization mode":"+","Mass":"305.1258","Retention Time":"1.177","Score":"67.06","KEGG ID":"","MS1 Composite Spectrum":"(306.1331, 4813.93)(307.1384, 1330.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxypentobarbital +1.138","Annotations":"N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=57.44, db=57.44, CAS ID=62298-51-5, METLIN ID=1765 ]","CAS Number":"62298-51-5","ChEBI ID":"","Compound Name":"N-Hydroxypentobarbital +1.138","Ionization mode":"+","Mass":"242.1272","Retention Time":"1.138","Score":"57.44","KEGG ID":"","MS1 Composite Spectrum":"(243.1345, 8053.99)(244.1361, 2645.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxypentobarbital +1.637","Annotations":"N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=24.35, db=24.35, CAS ID=62298-51-5, METLIN ID=1765 ]","CAS Number":"62298-51-5","ChEBI ID":"","Compound Name":"N-Hydroxypentobarbital +1.637","Ionization mode":"+","Mass":"242.1264","Retention Time":"1.637","Score":"24.35","KEGG ID":"","MS1 Composite Spectrum":"(243.1355, 2902.68)(260.1591, 4464.09)(261.1546, 1385.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nicotinamide riboside +5.058","Annotations":"Nicotinamide riboside [ C11 H15 N2 O5, overall=73.81, db=73.81, CAS ID=1341-23-7, KEGG ID=C03150, METLIN ID=5818, HMP ID=HMDB00855 ]","CAS Number":"1341-23-7","ChEBI ID":"","Compound Name":"Nicotinamide riboside +5.058","Ionization mode":"+","Mass":"237.0644","Retention Time":"5.058","Score":"73.81","KEGG ID":"C03150","MS1 Composite Spectrum":"(238.0715, 2730.29)(255.0983, 27026.65)(256.104, 4105.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N2 O5","Frequency":"1","HMP ID":"HMDB00855","LMP ID":""},{"Metabolite":"Nicotinate D-ribonucleoside +3.493","Annotations":"Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=38.98, db=38.98, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nicotinate D-ribonucleoside +3.493","Ionization mode":"+","Mass":"255.0757","Retention Time":"3.493","Score":"38.98","KEGG ID":"C05841","MS1 Composite Spectrum":"(278.0647, 1886.66)(256.0831, 4153.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N O6","Frequency":"1","HMP ID":"HMDB06809","LMP ID":""},{"Metabolite":"Nicotinate D-ribonucleoside +3.54","Annotations":"Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=46.86, db=46.86, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nicotinate D-ribonucleoside +3.54","Ionization mode":"+","Mass":"255.0751","Retention Time":"3.54","Score":"46.86","KEGG ID":"C05841","MS1 Composite Spectrum":"(278.0651, 2111.06)(256.082, 3517.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N O6","Frequency":"1","HMP ID":"HMDB06809","LMP ID":""},{"Metabolite":"Nigerose (Sakebiose)","Annotations":"Nigerose (Sakebiose) [ C12 H22 O11, overall=76.01, db=76.01, CAS ID=497-48-3, KEGG ID=C01518, METLIN ID=3482 ]","CAS Number":"497-48-3","ChEBI ID":"","Compound Name":"Nigerose (Sakebiose)","Ionization mode":"+","Mass":"364.0982","Retention Time":"1.161","Score":"76.01","KEGG ID":"C01518","MS1 Composite Spectrum":"(365.1054, 20087.18)(366.1115, 3318.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Isopropylterephthalaldehydamide","Annotations":"N-Isopropylterephthalaldehydamide [ C11 H13 N O2, overall=72.58, db=72.58, CAS ID=13255-50-0, METLIN ID=2109 ]","CAS Number":"13255-50-0","ChEBI ID":"","Compound Name":"N-Isopropylterephthalaldehydamide","Ionization mode":"+","Mass":"191.0954","Retention Time":"5.837","Score":"72.58","KEGG ID":"","MS1 Composite Spectrum":"(192.1027, 13859.7)(193.109, 1864.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-isovalerylglycine +1.016","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=47.43, db=47.43, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine +1.016","Ionization mode":"+","Mass":"177.1007","Retention Time":"1.016","Score":"47.43","KEGG ID":"","MS1 Composite Spectrum":"(160.097, 14963.53)(178.1087, 4825.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitenpyram","Annotations":"Nitenpyram [ C11 H15 Cl N4 O2, overall=75.47, db=75.47, CAS ID=150824-47-8, KEGG ID=C18511, METLIN ID=72317 ]","CAS Number":"150824-47-8","ChEBI ID":"","Compound Name":"Nitenpyram","Ionization mode":"-","Mass":"330.1071","Retention Time":"3.941","Score":"75.47","KEGG ID":"C18511","MS1 Composite Spectrum":"(329.0998, 3514.88)(330.1033, 707.11)(331.0984, 1325.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 Cl N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitramine +5.004","Annotations":"Nitramine [ C10 H19 N O, overall=60.03, db=60.03, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ]","CAS Number":"49620-06-6","ChEBI ID":"","Compound Name":"Nitramine +5.004","Ionization mode":"+","Mass":"186.1738","Retention Time":"5.004","Score":"60.03","KEGG ID":"C10163","MS1 Composite Spectrum":"(187.1811, 7928.33)(188.1801, 1765.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitrapyrin","Annotations":"Nitrapyrin [ C6 H3 Cl4 N, overall=35.83, db=35.83, CAS ID=1929-82-4, KEGG ID=C18751, METLIN ID=72524 ]","CAS Number":"1929-82-4","ChEBI ID":"","Compound Name":"Nitrapyrin","Ionization mode":"-","Mass":"288.9203","Retention Time":"1.673","Score":"35.83","KEGG ID":"C18751","MS1 Composite Spectrum":"(287.9131, 4036.61)(288.921, 742.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H3 Cl4 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitrilacarb","Annotations":"Nitrilacarb [ C9 H15 N3 O2, overall=84.19, db=84.19, CAS ID=29672-19-3, KEGG ID=C18954, METLIN ID=72714 ]","CAS Number":"29672-19-3","ChEBI ID":"","Compound Name":"Nitrilacarb","Ionization mode":"+","Mass":"197.1164","Retention Time":"0.93","Score":"84.19","KEGG ID":"C18954","MS1 Composite Spectrum":"(198.1237, 11680.94)(199.1255, 1556.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitrilacarb +4.093","Annotations":"Nitrilacarb [ C9 H15 N3 O2, overall=56.94, db=56.94, CAS ID=29672-19-3, KEGG ID=C18954, METLIN ID=72714 ]","CAS Number":"29672-19-3","ChEBI ID":"","Compound Name":"Nitrilacarb +4.093","Ionization mode":"+","Mass":"197.1149","Retention Time":"4.093","Score":"56.94","KEGG ID":"C18954","MS1 Composite Spectrum":"(198.1222, 6303.82)(199.1262, 1437.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitrothal-isopropyl","Annotations":"Nitrothal-isopropyl [ C14 H17 N O6, overall=79.92, db=79.92, CAS ID=10552-74-6, KEGG ID=C18873, METLIN ID=72634 ]","CAS Number":"10552-74-6","ChEBI ID":"","Compound Name":"Nitrothal-isopropyl","Ionization mode":"+","Mass":"317.0874","Retention Time":"4.014","Score":"79.92","KEGG ID":"C18873","MS1 Composite Spectrum":"(318.0947, 15251.08)(319.0985, 2255.06)(320.0937, 1313.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitrothal-isopropyl +3.874","Annotations":"Nitrothal-isopropyl [ C14 H17 N O6, overall=84.22, db=84.22, CAS ID=10552-74-6, KEGG ID=C18873, METLIN ID=72634 ]","CAS Number":"10552-74-6","ChEBI ID":"","Compound Name":"Nitrothal-isopropyl +3.874","Ionization mode":"+","Mass":"295.1057","Retention Time":"3.874","Score":"84.22","KEGG ID":"C18873","MS1 Composite Spectrum":"(296.113, 18135.83)(297.1156, 3213.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nizatidine","Annotations":"Nizatidine [ C12 H21 N5 O2 S2, overall=55.61, db=55.61, CAS ID=76963-41-2, KEGG ID=C07270, METLIN ID=1586 ]","CAS Number":"76963-41-2","ChEBI ID":"","Compound Name":"Nizatidine","Ionization mode":"+","Mass":"331.1136","Retention Time":"10.819","Score":"55.61","KEGG ID":"C07270","MS1 Composite Spectrum":"(332.1209, 6449.21)(333.1212, 1992.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-methyl hexanamide","Annotations":"N-methyl hexanamide [ C7 H15 N O, overall=24.95, db=24.95, Lipid ID=LMFA08020142, METLIN ID=75523 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methyl hexanamide","Ionization mode":"+","Mass":"146.1405","Retention Time":"0.863","Score":"24.95","KEGG ID":"","MS1 Composite Spectrum":"(129.1382, 3769.14)(147.147, 8758.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020142"},{"Metabolite":"N-methyl hexanamide +0.867","Annotations":"N-methyl hexanamide [ C7 H15 N O, overall=47.34, db=47.34, Lipid ID=LMFA08020142, METLIN ID=75523 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methyl hexanamide +0.867","Ionization mode":"+","Mass":"129.1156","Retention Time":"0.867","Score":"47.34","KEGG ID":"","MS1 Composite Spectrum":"(130.1225, 1703.18)(147.1494, 22324.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020142"},{"Metabolite":"N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine","Annotations":"N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine [ C17 H26 N2 O2, overall=98.37, db=98.37, CAS ID=34245-14-2, METLIN ID=3015 ]","CAS Number":"34245-14-2","ChEBI ID":"","Compound Name":"N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine","Ionization mode":"+","Mass":"290.2001","Retention Time":"6.787","Score":"98.37","KEGG ID":"","MS1 Composite Spectrum":"(291.2074, 213371.0)(292.2104, 41178.2)(293.2124, 5278.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylanthranilic Acid -3.841","Annotations":"N-Methylanthranilic Acid [ C8 H9 N O2, overall=99.87, db=99.87, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ]","CAS Number":"119-68-6","ChEBI ID":"","Compound Name":"N-Methylanthranilic Acid -3.841","Ionization mode":"-","Mass":"151.0633","Retention Time":"3.841","Score":"99.87","KEGG ID":"C03005","MS1 Composite Spectrum":"(150.056, 72319.8)(151.0591, 6273.01)(152.0616, 690.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-methyl-Gabapentin +0.868","Annotations":"N-methyl-Gabapentin [ C10 H19 N O2, overall=81.54, db=81.54, CAS ID=102937-74-6, METLIN ID=2992 ]","CAS Number":"102937-74-6","ChEBI ID":"","Compound Name":"N-methyl-Gabapentin +0.868","Ionization mode":"+","Mass":"202.1689","Retention Time":"0.868","Score":"81.54","KEGG ID":"","MS1 Composite Spectrum":"(203.1762, 10035.64)(204.1794, 1488.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-methyl-Gabapentin +4.193","Annotations":"N-methyl-Gabapentin [ C10 H19 N O2, overall=47.01, db=47.01, CAS ID=102937-74-6, METLIN ID=2992 ]","CAS Number":"102937-74-6","ChEBI ID":"","Compound Name":"N-methyl-Gabapentin +4.193","Ionization mode":"+","Mass":"185.1414","Retention Time":"4.193","Score":"47.01","KEGG ID":"","MS1 Composite Spectrum":"(208.1293, 1571.11)(186.1492, 3574.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=47.07, db=47.07, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine","Ionization mode":"+","Mass":"173.1419","Retention Time":"5.571","Score":"47.07","KEGG ID":"C06184","MS1 Composite Spectrum":"(156.1386, 8244.84)(174.1491, 4269.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine +3.828","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=84.75, db=84.75, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine +3.828","Ionization mode":"+","Mass":"172.1579","Retention Time":"3.828","Score":"84.75","KEGG ID":"C06184","MS1 Composite Spectrum":"(173.1652, 18468.71)(174.169, 2231.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine +3.909","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=85.14, db=85.14, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine +3.909","Ionization mode":"+","Mass":"172.1579","Retention Time":"3.909","Score":"85.14","KEGG ID":"C06184","MS1 Composite Spectrum":"(173.1652, 19963.91)(174.1686, 2554.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine +4.099","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=87.38, db=87.38, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine +4.099","Ionization mode":"+","Mass":"172.1578","Retention Time":"4.099","Score":"87.38","KEGG ID":"C06184","MS1 Composite Spectrum":"(173.1651, 11167.88)(174.1678, 1181.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylpelletierine +4.819","Annotations":"N-Methylpelletierine [ C9 H17 N O, overall=45.84, db=45.84, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Methylpelletierine +4.819","Ionization mode":"+","Mass":"155.1314","Retention Time":"4.819","Score":"45.84","KEGG ID":"C06184","MS1 Composite Spectrum":"(156.1377, 1962.59)(173.1654, 6380.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-methylundec-10-enamide +6.143","Annotations":"N-methylundec-10-enamide [ C12 H23 N O, overall=85.20, db=85.20, METLIN ID=65467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methylundec-10-enamide +6.143","Ionization mode":"+","Mass":"214.2052","Retention Time":"6.143","Score":"85.2","KEGG ID":"","MS1 Composite Spectrum":"(215.2125, 20486.84)(216.2155, 2766.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N'-Nitrosoanabasine -9.708","Annotations":"N'-Nitrosoanabasine [ C10 H13 N3 O, overall=50.54, db=50.54, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ]","CAS Number":"37620-20-5","ChEBI ID":"","Compound Name":"N'-Nitrosoanabasine -9.708","Ionization mode":"-","Mass":"237.1125","Retention Time":"9.708","Score":"50.54","KEGG ID":"C19477","MS1 Composite Spectrum":"(236.1052, 2383.13)(237.1091, 769.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitroso-N-methylurethane +0.914","Annotations":"N-Nitroso-N-methylurethane [ C4 H8 N2 O3, overall=45.86, db=45.86, CAS ID=615-53-2, KEGG ID=C19301, METLIN ID=73013 ]","CAS Number":"615-53-2","ChEBI ID":"","Compound Name":"N-Nitroso-N-methylurethane +0.914","Ionization mode":"+","Mass":"132.054","Retention Time":"0.914","Score":"45.86","KEGG ID":"C19301","MS1 Composite Spectrum":"(155.0432, 2379.02)(133.0613, 6313.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitroso-N-methylurethane +1.627","Annotations":"N-Nitroso-N-methylurethane [ C4 H8 N2 O3, overall=20.46, db=20.46, CAS ID=615-53-2, KEGG ID=C19301, METLIN ID=73013 ]","CAS Number":"615-53-2","ChEBI ID":"","Compound Name":"N-Nitroso-N-methylurethane +1.627","Ionization mode":"+","Mass":"149.079","Retention Time":"1.627","Score":"20.46","KEGG ID":"C19301","MS1 Composite Spectrum":"(150.0848, 1940.04)(167.1147, 1885.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosoproline","Annotations":"N-Nitrosoproline [ C5 H8 N2 O3, overall=82.65, db=82.65, CAS ID=7519-36-0, KEGG ID=C19485, METLIN ID=73179 ]","CAS Number":"7519-36-0","ChEBI ID":"","Compound Name":"N-Nitrosoproline","Ionization mode":"-","Mass":"144.0534","Retention Time":"1.387","Score":"82.65","KEGG ID":"C19485","MS1 Composite Spectrum":"(143.0461, 7730.93)(144.0493, 767.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nobilin +7.143","Annotations":"Nobilin [ C20 H26 O5, overall=47.59, db=47.59, CAS ID=31824-11-0, KEGG ID=C09518, METLIN ID=67770 ]","CAS Number":"31824-11-0","ChEBI ID":"","Compound Name":"Nobilin +7.143","Ionization mode":"+","Mass":"346.1781","Retention Time":"7.143","Score":"47.59","KEGG ID":"C09518","MS1 Composite Spectrum":"(347.1854, 3273.23)(364.2118, 1065.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nodakenin","Annotations":"Nodakenin [ C20 H24 O9, overall=76.95, db=76.95, CAS ID=495-31-8, KEGG ID=C09279, METLIN ID=67571 ]","CAS Number":"495-31-8","ChEBI ID":"","Compound Name":"Nodakenin","Ionization mode":"-","Mass":"454.1461","Retention Time":"4.313","Score":"76.95","KEGG ID":"C09279","MS1 Composite Spectrum":"(453.1389, 3680.91)(454.1423, 856.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-oleoyl GABA","Annotations":"N-oleoyl GABA [ C22 H41 N O3, overall=46.14, db=46.14, Lipid ID=LMFA08020104, METLIN ID=75486 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl GABA","Ionization mode":"+","Mass":"175.1398","Retention Time":"12.875","Score":"46.14","KEGG ID":"","MS1 Composite Spectrum":"(198.1274, 1257.33)(373.2696, 1396.08)(368.3152, 1940.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H41 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020104"},{"Metabolite":"N-oleoyl glutamine","Annotations":"N-oleoyl glutamine [ C23 H42 N2 O4, overall=77.85, db=77.85, Lipid ID=LMFA08020128, METLIN ID=75510 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl glutamine","Ionization mode":"+","Mass":"432.2951","Retention Time":"3.395","Score":"77.85","KEGG ID":"","MS1 Composite Spectrum":"(433.3023, 38571.58)(434.3051, 9989.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H42 N2 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020128"},{"Metabolite":"N-Oleoyl Glycine","Annotations":"N-Oleoyl Glycine [ C20 H37 N O3, overall=42.50, db=42.50, Lipid ID=LMFA08020082, CAS ID=2601-90-3, METLIN ID=46559 ]","CAS Number":"2601-90-3","ChEBI ID":"","Compound Name":"N-Oleoyl Glycine","Ionization mode":"+","Mass":"356.3029","Retention Time":"12.343","Score":"42.5","KEGG ID":"","MS1 Composite Spectrum":"(357.3101, 3067.05)(358.3104, 1497.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H37 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020082"},{"Metabolite":"N-oleoyl phenylalanine","Annotations":"N-oleoyl phenylalanine [ C27 H43 N O3, overall=79.98, db=79.98, Lipid ID=LMFA08020092, METLIN ID=75474 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl phenylalanine","Ionization mode":"+","Mass":"429.3239","Retention Time":"6.865","Score":"79.98","KEGG ID":"","MS1 Composite Spectrum":"(430.3312, 11717.01)(431.3346, 3751.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020092"},{"Metabolite":"N-oleoyl phenylalanine +7.271","Annotations":"N-oleoyl phenylalanine [ C27 H43 N O3, overall=47.62, db=47.62, Lipid ID=LMFA08020092, METLIN ID=75474 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl phenylalanine +7.271","Ionization mode":"+","Mass":"429.3235","Retention Time":"7.271","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(452.3118, 1437.92)(430.3316, 1724.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020092"},{"Metabolite":"Nonate +3.493","Annotations":"Nonate [ C9 H16 O4, overall=44.23, db=44.23, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate +3.493","Ionization mode":"+","Mass":"188.106","Retention Time":"3.493","Score":"44.23","KEGG ID":"","MS1 Composite Spectrum":"(171.1024, 4831.43)(211.0964, 2616.88)(189.1131, 4347.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"1","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Nonate +4.092","Annotations":"Nonate [ C9 H16 O4, overall=29.41, db=29.41, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate +4.092","Ionization mode":"+","Mass":"188.1064","Retention Time":"4.092","Score":"29.41","KEGG ID":"","MS1 Composite Spectrum":"(171.1021, 5089.9)(172.1025, 2032.66)(211.0962, 15405.82)(189.1122, 3574.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"1","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Nonate -3.863","Annotations":"Nonate [ C9 H16 O4, overall=87.07, db=87.07, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate -3.863","Ionization mode":"-","Mass":"188.1048","Retention Time":"3.863","Score":"87.07","KEGG ID":"","MS1 Composite Spectrum":"(187.0976, 10646.94)(188.1008, 960.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"1","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Nonate -4.074","Annotations":"Nonate [ C9 H16 O4, overall=80.94, db=80.94, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate -4.074","Ionization mode":"-","Mass":"188.1041","Retention Time":"4.074","Score":"80.94","KEGG ID":"","MS1 Composite Spectrum":"(187.0968, 7700.72)(188.0997, 982.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"1","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Norbixin","Annotations":"Norbixin [ C24 H28 O4, overall=69.10, db=69.10, Lipid ID=LMPR01070209, KEGG ID=C08608, METLIN ID=41460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Norbixin","Ionization mode":"+","Mass":"397.2251","Retention Time":"5.344","Score":"69.1","KEGG ID":"C08608","MS1 Composite Spectrum":"(398.2324, 4019.13)(399.2348, 1483.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPR01070209"},{"Metabolite":"Norcholestenol iodomethyl (131 I)","Annotations":"Norcholestenol iodomethyl (131 I) [ C27 H45 I O, overall=79.62, db=79.62, CAS ID=56897-09-7, KEGG ID=C13547, METLIN ID=69593 ]","CAS Number":"56897-09-7","ChEBI ID":"","Compound Name":"Norcholestenol iodomethyl (131 I)","Ionization mode":"+","Mass":"534.2326","Retention Time":"4.603","Score":"79.62","KEGG ID":"C13547","MS1 Composite Spectrum":"(535.2399, 9254.58)(536.2422, 2520.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 I O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norcholestenol iodomethyl (131 I) +4.759","Annotations":"Norcholestenol iodomethyl (131 I) [ C27 H45 I O, overall=80.19, db=80.19, CAS ID=56897-09-7, KEGG ID=C13547, METLIN ID=69593 ]","CAS Number":"56897-09-7","ChEBI ID":"","Compound Name":"Norcholestenol iodomethyl (131 I) +4.759","Ionization mode":"+","Mass":"534.2324","Retention Time":"4.759","Score":"80.19","KEGG ID":"C13547","MS1 Composite Spectrum":"(535.2397, 15276.72)(536.2429, 4598.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 I O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norcisapride","Annotations":"Norcisapride [ C14 H20 Cl N3 O3, overall=44.38, db=44.38, CAS ID=83863-69-8, METLIN ID=1780 ]","CAS Number":"83863-69-8","ChEBI ID":"","Compound Name":"Norcisapride","Ionization mode":"+","Mass":"313.1204","Retention Time":"1.626","Score":"44.38","KEGG ID":"","MS1 Composite Spectrum":"(314.1256, 2729.69)(331.156, 2367.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 Cl N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norcocaine nitroxide +3.108","Annotations":"Norcocaine nitroxide [ C16 H18 N O5, overall=37.41, db=37.41, CAS ID=81652-42-8, METLIN ID=1907 ]","CAS Number":"81652-42-8","ChEBI ID":"","Compound Name":"Norcocaine nitroxide +3.108","Ionization mode":"+","Mass":"304.1155","Retention Time":"3.108","Score":"37.41","KEGG ID":"","MS1 Composite Spectrum":"(327.1059, 3698.27)(322.1468, 2257.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norcocaine nitroxide +4.256","Annotations":"Norcocaine nitroxide [ C16 H18 N O5, overall=44.15, db=44.15, CAS ID=81652-42-8, METLIN ID=1907 ]","CAS Number":"81652-42-8","ChEBI ID":"","Compound Name":"Norcocaine nitroxide +4.256","Ionization mode":"+","Mass":"304.1179","Retention Time":"4.256","Score":"44.15","KEGG ID":"","MS1 Composite Spectrum":"(327.1067, 1635.69)(322.1523, 1437.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norcodeine +3.648","Annotations":"Norcodeine [ C17 H19 N O3, overall=37.38, db=37.38, CAS ID=467-15-2, METLIN ID=1910 ]","CAS Number":"467-15-2","ChEBI ID":"","Compound Name":"Norcodeine +3.648","Ionization mode":"+","Mass":"285.1346","Retention Time":"3.648","Score":"37.38","KEGG ID":"","MS1 Composite Spectrum":"(308.1234, 1845.23)(286.142, 4049.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norcodeine +6.196","Annotations":"Norcodeine [ C17 H19 N O3, overall=68.08, db=68.08, CAS ID=467-15-2, METLIN ID=1910 ]","CAS Number":"467-15-2","ChEBI ID":"","Compound Name":"Norcodeine +6.196","Ionization mode":"+","Mass":"285.1373","Retention Time":"6.196","Score":"68.08","KEGG ID":"","MS1 Composite Spectrum":"(308.1266, 1293.08)(286.1446, 4321.0)(287.1474, 1279.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norfloxacin","Annotations":"Norfloxacin [ C16 H18 F N3 O3, overall=61.54, db=61.54, CAS ID=70458-96-7, KEGG ID=C06687, METLIN ID=1598 ]","CAS Number":"70458-96-7","ChEBI ID":"","Compound Name":"Norfloxacin","Ionization mode":"+","Mass":"336.1606","Retention Time":"3.609","Score":"61.54","KEGG ID":"C06687","MS1 Composite Spectrum":"(337.1679, 5693.92)(338.1734, 1585.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 F N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norgestimate","Annotations":"Norgestimate [ C23 H31 N O3, overall=70.63, db=70.63, CAS ID=35189-28-7, METLIN ID=1606 ]","CAS Number":"35189-28-7","ChEBI ID":"","Compound Name":"Norgestimate","Ionization mode":"+","Mass":"391.2117","Retention Time":"5.313","Score":"70.63","KEGG ID":"","MS1 Composite Spectrum":"(392.2189, 4442.33)(393.2222, 1554.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norketamine","Annotations":"Norketamine [ C12 H14 Cl N O, overall=23.66, db=23.66, CAS ID=35211-10-0, METLIN ID=882 ]","CAS Number":"35211-10-0","ChEBI ID":"","Compound Name":"Norketamine","Ionization mode":"+","Mass":"223.0733","Retention Time":"0.958","Score":"23.66","KEGG ID":"","MS1 Composite Spectrum":"(246.0622, 3934.73)(241.1075, 4904.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 Cl N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Normeperidinic acid +0.937","Annotations":"Normeperidinic acid [ C12 H15 N O2, overall=75.41, db=75.41, CAS ID=3627-45-0, METLIN ID=1133 ]","CAS Number":"3627-45-0","ChEBI ID":"","Compound Name":"Normeperidinic acid +0.937","Ionization mode":"+","Mass":"227.0916","Retention Time":"0.937","Score":"75.41","KEGG ID":"","MS1 Composite Spectrum":"(228.0989, 15199.69)(229.1038, 2907.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Normeperidinic acid +1.621","Annotations":"Normeperidinic acid [ C12 H15 N O2, overall=47.43, db=47.43, CAS ID=3627-45-0, METLIN ID=1133 ]","CAS Number":"3627-45-0","ChEBI ID":"","Compound Name":"Normeperidinic acid +1.621","Ionization mode":"+","Mass":"205.1094","Retention Time":"1.621","Score":"47.43","KEGG ID":"","MS1 Composite Spectrum":"(228.0993, 5576.89)(433.2045, 2768.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Normeperidinic acid glucuronide +0.884","Annotations":"Normeperidinic acid glucuronide [ C18 H23 N O8, overall=67.69, db=67.69, CAS ID=71177-39-4, METLIN ID=1134 ]","CAS Number":"71177-39-4","ChEBI ID":"","Compound Name":"Normeperidinic acid glucuronide +0.884","Ionization mode":"+","Mass":"398.1662","Retention Time":"0.884","Score":"67.69","KEGG ID":"","MS1 Composite Spectrum":"(399.1735, 9203.54)(400.178, 1768.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Normeperidinic acid glucuronide +1.62","Annotations":"Normeperidinic acid glucuronide [ C18 H23 N O8, overall=46.95, db=46.95, CAS ID=71177-39-4, METLIN ID=1134 ]","CAS Number":"71177-39-4","ChEBI ID":"","Compound Name":"Normeperidinic acid glucuronide +1.62","Ionization mode":"+","Mass":"398.1707","Retention Time":"1.62","Score":"46.95","KEGG ID":"","MS1 Composite Spectrum":"(399.1757, 2194.18)(416.2074, 1546.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Normeperidinic acid glucuronide +3.076","Annotations":"Normeperidinic acid glucuronide [ C18 H23 N O8, overall=54.40, db=54.40, CAS ID=71177-39-4, METLIN ID=1134 ]","CAS Number":"71177-39-4","ChEBI ID":"","Compound Name":"Normeperidinic acid glucuronide +3.076","Ionization mode":"+","Mass":"381.1438","Retention Time":"3.076","Score":"54.4","KEGG ID":"","MS1 Composite Spectrum":"(382.1513, 6879.84)(383.1524, 2722.95)(399.1762, 1375.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Normorphine 3-glucuronide","Annotations":"Normorphine 3-glucuronide [ C22 H25 N O9, overall=73.20, db=73.20, CAS ID=67583-64-6, METLIN ID=1362 ]","CAS Number":"67583-64-6","ChEBI ID":"","Compound Name":"Normorphine 3-glucuronide","Ionization mode":"+","Mass":"447.1533","Retention Time":"4.263","Score":"73.2","KEGG ID":"","MS1 Composite Spectrum":"(448.1605, 7667.36)(449.1629, 2418.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Northienamycin","Annotations":"Northienamycin [ C10 H14 N2 O4 S, overall=47.53, db=47.53, CAS ID=77550-86-8, KEGG ID=C17369, METLIN ID=71643 ]","CAS Number":"77550-86-8","ChEBI ID":"","Compound Name":"Northienamycin","Ionization mode":"+","Mass":"258.0671","Retention Time":"3.41","Score":"47.53","KEGG ID":"C17369","MS1 Composite Spectrum":"(281.0551, 1365.12)(276.1014, 2336.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norvisnagin","Annotations":"Norvisnagin [ C12 H8 O4, overall=42.66, db=42.66, KEGG ID=C17843, METLIN ID=71923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Norvisnagin","Ionization mode":"+","Mass":"108.0211","Retention Time":"0.996","Score":"42.66","KEGG ID":"C17843","MS1 Composite Spectrum":"(126.0536, 2633.0)(217.0506, 4958.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NPC","Annotations":"NPC [ C28 H30 N4 O6, overall=71.37, db=71.37, KEGG ID=C16543, METLIN ID=71231 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NPC","Ionization mode":"-","Mass":"518.2177","Retention Time":"10.004","Score":"71.37","KEGG ID":"C16543","MS1 Composite Spectrum":"(517.2104, 2749.97)(518.2156, 827.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H30 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"n-Pentadecylamine","Annotations":"n-Pentadecylamine [ C15 H33 N, overall=85.75, db=85.75, CAS ID=2570-26-5, METLIN ID=34540 ]","CAS Number":"2570-26-5","ChEBI ID":"","Compound Name":"n-Pentadecylamine","Ionization mode":"+","Mass":"227.262","Retention Time":"10.517","Score":"85.75","KEGG ID":"","MS1 Composite Spectrum":"(228.2692, 17695.34)(229.2721, 2943.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H33 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"n-Propyl gallate","Annotations":"n-Propyl gallate [ C10 H12 O5, overall=86.06, db=86.06, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ]","CAS Number":"121-79-9","ChEBI ID":"","Compound Name":"n-Propyl gallate","Ionization mode":"-","Mass":"212.0681","Retention Time":"6.466","Score":"86.06","KEGG ID":"C11155","MS1 Composite Spectrum":"(211.0608, 14665.78)(212.0639, 1640.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"n-Propyl gallate -3.669","Annotations":"n-Propyl gallate [ C10 H12 O5, overall=47.27, db=47.27, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ]","CAS Number":"121-79-9","ChEBI ID":"","Compound Name":"n-Propyl gallate -3.669","Ionization mode":"-","Mass":"212.0687","Retention Time":"3.669","Score":"47.27","KEGG ID":"C11155","MS1 Composite Spectrum":"(211.0611, 1400.76)(271.0826, 3601.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate","Annotations":"N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate [ C11 H11 N O6, overall=60.15, db=60.15, KEGG ID=C11467, METLIN ID=69052 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate","Ionization mode":"-","Mass":"299.0666","Retention Time":"4.121","Score":"60.15","KEGG ID":"C11467","MS1 Composite Spectrum":"(298.0594, 6416.68)(299.0634, 630.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NS-5","Annotations":"NS-5 [ C11 H16 N2 O3 S, overall=69.10, db=69.10, CAS ID=74806-75-0, KEGG ID=C17368, METLIN ID=71642 ]","CAS Number":"74806-75-0","ChEBI ID":"","Compound Name":"NS-5","Ionization mode":"+","Mass":"273.1139","Retention Time":"4.986","Score":"69.1","KEGG ID":"C17368","MS1 Composite Spectrum":"(274.1211, 17210.32)(275.1252, 3195.21)(276.1199, 4221.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl glutamine +9.354","Annotations":"N-stearoyl glutamine [ C23 H44 N2 O4, overall=57.28, db=57.28, Lipid ID=LMFA08020130, METLIN ID=75512 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl glutamine +9.354","Ionization mode":"+","Mass":"434.3107","Retention Time":"9.354","Score":"57.28","KEGG ID":"","MS1 Composite Spectrum":"(435.318, 3229.85)(436.3267, 1279.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 N2 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020130"},{"Metabolite":"N-stearoyl tyrosine +7.271","Annotations":"N-stearoyl tyrosine [ C27 H45 N O4, overall=47.58, db=47.58, Lipid ID=LMFA08020100, METLIN ID=75482 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl tyrosine +7.271","Ionization mode":"+","Mass":"447.3347","Retention Time":"7.271","Score":"47.58","KEGG ID":"","MS1 Composite Spectrum":"(430.3315, 1467.22)(448.342, 2308.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 N O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020100"},{"Metabolite":"NU 7026","Annotations":"NU 7026 [ C23 H18 N4 O3, overall=80.54, db=80.54, CAS ID=154447-35-5, METLIN ID=45528 ]","CAS Number":"154447-35-5","ChEBI ID":"","Compound Name":"NU 7026","Ionization mode":"+","Mass":"398.1376","Retention Time":"1.097","Score":"80.54","KEGG ID":"","MS1 Composite Spectrum":"(399.1449, 6425.92)(400.1492, 1836.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H18 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NU 7026 +7.377","Annotations":"NU 7026 [ C23 H18 N4 O3, overall=43.11, db=43.11, CAS ID=154447-35-5, METLIN ID=45528 ]","CAS Number":"154447-35-5","ChEBI ID":"","Compound Name":"NU 7026 +7.377","Ionization mode":"+","Mass":"398.1392","Retention Time":"7.377","Score":"43.11","KEGG ID":"","MS1 Composite Spectrum":"(421.1285, 2211.26)(399.1465, 3521.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H18 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NU 7026 -7.365","Annotations":"NU 7026 [ C23 H18 N4 O3, overall=80.18, db=80.18, CAS ID=154447-35-5, METLIN ID=45528 ]","CAS Number":"154447-35-5","ChEBI ID":"","Compound Name":"NU 7026 -7.365","Ionization mode":"-","Mass":"398.1376","Retention Time":"7.365","Score":"80.18","KEGG ID":"","MS1 Composite Spectrum":"(397.1303, 4531.56)(398.1324, 1309.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H18 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-undecanoyl-L-Homoserine lactone","Annotations":"N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=80.77, db=80.77, CAS ID=216596-71-3, METLIN ID=45719 ]","CAS Number":"216596-71-3","ChEBI ID":"","Compound Name":"N-undecanoyl-L-Homoserine lactone","Ionization mode":"+","Mass":"286.2262","Retention Time":"5.197","Score":"80.77","KEGG ID":"","MS1 Composite Spectrum":"(287.2335, 9875.21)(288.236, 2127.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-undecanoyl-L-Homoserine lactone +4.742","Annotations":"N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=99.26, db=99.26, CAS ID=216596-71-3, METLIN ID=45719 ]","CAS Number":"216596-71-3","ChEBI ID":"","Compound Name":"N-undecanoyl-L-Homoserine lactone +4.742","Ionization mode":"+","Mass":"286.226","Retention Time":"4.742","Score":"99.26","KEGG ID":"","MS1 Composite Spectrum":"(287.2333, 180945.36)(288.2366, 30647.05)(289.2393, 3791.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nupharamine","Annotations":"Nupharamine [ C15 H25 N O2, overall=83.73, db=83.73, KEGG ID=C17464, METLIN ID=71709 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nupharamine","Ionization mode":"+","Mass":"273.1699","Retention Time":"3.832","Score":"83.73","KEGG ID":"C17464","MS1 Composite Spectrum":"(274.1772, 7845.81)(275.1796, 1388.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nupharamine +4.077","Annotations":"Nupharamine [ C15 H25 N O2, overall=55.23, db=55.23, KEGG ID=C17464, METLIN ID=71709 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nupharamine +4.077","Ionization mode":"+","Mass":"273.1694","Retention Time":"4.077","Score":"55.23","KEGG ID":"C17464","MS1 Composite Spectrum":"(274.1767, 4989.51)(275.1835, 1627.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nupharidine +6.19","Annotations":"Nupharidine [ C15 H23 N O2, overall=80.06, db=80.06, CAS ID=468-89-3, KEGG ID=C17463, METLIN ID=71708 ]","CAS Number":"468-89-3","ChEBI ID":"","Compound Name":"Nupharidine +6.19","Ionization mode":"+","Mass":"249.1715","Retention Time":"6.19","Score":"80.06","KEGG ID":"C17463","MS1 Composite Spectrum":"(250.1788, 4915.24)(251.1826, 860.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-?-D-Glucosylzeatin","Annotations":"O-?-D-Glucosylzeatin [ C16 H23 N5 O6, overall=70.21, db=70.21, CAS ID=, KEGG ID=C03423, METLIN ID=64090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-?-D-Glucosylzeatin","Ionization mode":"+","Mass":"381.1653","Retention Time":"1.398","Score":"70.21","KEGG ID":"C03423","MS1 Composite Spectrum":"(382.1726, 4624.27)(383.1759, 1683.69)(384.1777, 1709.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-?-D-Xylosylzeatin +1.091","Annotations":"O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=46.12, db=46.12, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-?-D-Xylosylzeatin +1.091","Ionization mode":"+","Mass":"351.1543","Retention Time":"1.091","Score":"46.12","KEGG ID":"C03300","MS1 Composite Spectrum":"(374.1442, 1684.05)(352.161, 1453.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-11","Annotations":"O-11 [ C13 H26 O3, overall=51.11, db=51.11, CAS ID=119290-12-9, METLIN ID=62969 ]","CAS Number":"119290-12-9","ChEBI ID":"","Compound Name":"O-11","Ionization mode":"+","Mass":"252.1714","Retention Time":"7.206","Score":"51.11","KEGG ID":"","MS1 Composite Spectrum":"(253.1787, 3311.62)(254.1787, 1568.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O6-Methyl-2'-deoxyguanosine +1.845","Annotations":"O6-Methyl-2'-deoxyguanosine [ C11 H15 N5 O4, overall=71.77, db=71.77, KEGG ID=C05031, METLIN ID=66286 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O6-Methyl-2'-deoxyguanosine +1.845","Ionization mode":"+","Mass":"281.1129","Retention Time":"1.845","Score":"71.77","KEGG ID":"C05031","MS1 Composite Spectrum":"(282.1202, 10229.47)(283.1245, 2084.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylcypholophine -7.288","Annotations":"O-Acetylcypholophine [ C20 H28 N2 O4, overall=77.69, db=77.69, CAS ID=26482-11-1, KEGG ID=C10564, METLIN ID=68387 ]","CAS Number":"26482-11-1","ChEBI ID":"","Compound Name":"O-Acetylcypholophine -7.288","Ionization mode":"-","Mass":"360.2032","Retention Time":"7.288","Score":"77.69","KEGG ID":"C10564","MS1 Composite Spectrum":"(359.196, 4917.21)(360.1993, 1088.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylhomoserine -1.387","Annotations":"O-Acetylhomoserine [ C6 H11 N O4, overall=47.52, db=47.52, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ]","CAS Number":"7540-67-2","ChEBI ID":"","Compound Name":"O-Acetylhomoserine -1.387","Ionization mode":"-","Mass":"161.0686","Retention Time":"1.387","Score":"47.52","KEGG ID":"C01077","MS1 Composite Spectrum":"(160.0614, 4489.79)(220.0821, 1380.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Obacunone","Annotations":"Obacunone [ C26 H30 O7, overall=72.84, db=72.84, CAS ID=751-03-1, KEGG ID=C08775, METLIN ID=67193 ]","CAS Number":"751-03-1","ChEBI ID":"","Compound Name":"Obacunone","Ionization mode":"+","Mass":"454.2002","Retention Time":"8.27","Score":"72.84","KEGG ID":"C08775","MS1 Composite Spectrum":"(477.1877, 1657.7)(455.2077, 5561.14)(456.2109, 1855.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H30 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Obliquine","Annotations":"Obliquine [ C26 H28 N2 O5, overall=56.43, db=56.43, KEGG ID=C12183, METLIN ID=69350 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Obliquine","Ionization mode":"-","Mass":"494.2058","Retention Time":"7.8","Score":"56.43","KEGG ID":"C12183","MS1 Composite Spectrum":"(493.1985, 6690.56)(494.2017, 1669.38)(495.1966, 2455.55)(496.1984, 648.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-butanoyl-carnitine +1.62","Annotations":"O-butanoyl-carnitine [ C11 H22 N O4, overall=47.31, db=47.31, KEGG ID=C02862, METLIN ID=36666 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-butanoyl-carnitine +1.62","Ionization mode":"+","Mass":"231.1481","Retention Time":"1.62","Score":"47.31","KEGG ID":"C02862","MS1 Composite Spectrum":"(254.1385, 2933.28)(232.1546, 4594.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Octanoic acid, 3-amino-, (1)- +4.614","Annotations":"Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=47.40, db=47.40, Lipid ID=LMFA01100020, METLIN ID=74873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Octanoic acid, 3-amino-, (1)- +4.614","Ionization mode":"+","Mass":"142.1003","Retention Time":"4.614","Score":"47.4","KEGG ID":"","MS1 Composite Spectrum":"(165.0909, 1422.26)(160.1334, 3792.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01100020"},{"Metabolite":"Octanoylglucuronide","Annotations":"Octanoylglucuronide [ C14 H24 O8, overall=72.07, db=72.07, CAS ID=99910-55-1, KEGG ID=C03033, METLIN ID=61665, HMP ID=HMDB10347 ]","CAS Number":"99910-55-1","ChEBI ID":"","Compound Name":"Octanoylglucuronide","Ionization mode":"+","Mass":"320.1449","Retention Time":"3.424","Score":"72.07","KEGG ID":"C03033","MS1 Composite Spectrum":"(321.1522, 14076.68)(322.1579, 2146.0)(323.1591, 1377.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O8","Frequency":"1","HMP ID":"HMDB10347","LMP ID":""},{"Metabolite":"O-Desmethylvenlafaxine","Annotations":"O-Desmethylvenlafaxine [ C16 H25 N O2, overall=85.80, db=85.80, CAS ID=93413-62-8, METLIN ID=3006 ]","CAS Number":"93413-62-8","ChEBI ID":"","Compound Name":"O-Desmethylvenlafaxine","Ionization mode":"+","Mass":"263.189","Retention Time":"5.404","Score":"85.8","KEGG ID":"","MS1 Composite Spectrum":"(264.1963, 74404.11)(265.1992, 13338.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-Desmethylverapamil","Annotations":"O-Desmethylverapamil [ C26 H36 N2 O4, overall=99.54, db=99.54, CAS ID=67018-80-8, METLIN ID=3012 ]","CAS Number":"67018-80-8","ChEBI ID":"","Compound Name":"O-Desmethylverapamil","Ionization mode":"+","Mass":"440.2677","Retention Time":"7.594","Score":"99.54","KEGG ID":"","MS1 Composite Spectrum":"(441.275, 128395.05)(442.278, 37921.56)(443.2798, 6918.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-Desmethylverapamil +7.677","Annotations":"O-Desmethylverapamil [ C26 H36 N2 O4, overall=95.71, db=95.71, CAS ID=67018-80-8, METLIN ID=3012 ]","CAS Number":"67018-80-8","ChEBI ID":"","Compound Name":"O-Desmethylverapamil +7.677","Ionization mode":"+","Mass":"440.2674","Retention Time":"7.677","Score":"95.71","KEGG ID":"","MS1 Composite Spectrum":"(441.2747, 22763.26)(442.2788, 7751.73)(443.2819, 1430.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-Desmethylverapamil +8.068","Annotations":"O-Desmethylverapamil [ C26 H36 N2 O4, overall=99.44, db=99.44, CAS ID=67018-80-8, METLIN ID=3012 ]","CAS Number":"67018-80-8","ChEBI ID":"","Compound Name":"O-Desmethylverapamil +8.068","Ionization mode":"+","Mass":"440.2676","Retention Time":"8.068","Score":"99.44","KEGG ID":"","MS1 Composite Spectrum":"(441.2749, 79256.1)(442.2779, 22084.41)(443.2814, 4070.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine +1.68","Annotations":"Olanzapine [ C17 H20 N4 S, overall=46.80, db=46.80, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +1.68","Ionization mode":"+","Mass":"307.1876","Retention Time":"1.68","Score":"46.8","KEGG ID":"C07322","MS1 Composite Spectrum":"(330.1742, 1981.02)(308.1967, 1625.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"1","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine +2.24","Annotations":"Olanzapine [ C17 H20 N4 S, overall=67.54, db=67.54, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +2.24","Ionization mode":"+","Mass":"334.1244","Retention Time":"2.24","Score":"67.54","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1317, 11903.91)(336.1337, 2796.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"1","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine +2.515","Annotations":"Olanzapine [ C17 H20 N4 S, overall=67.49, db=67.49, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +2.515","Ionization mode":"+","Mass":"312.1424","Retention Time":"2.515","Score":"67.49","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1316, 18802.25)(336.1345, 2879.75)(330.176, 2002.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"1","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine -3.2","Annotations":"Olanzapine [ C17 H20 N4 S, overall=72.07, db=72.07, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine -3.2","Ionization mode":"-","Mass":"312.1411","Retention Time":"3.2","Score":"72.07","KEGG ID":"C07322","MS1 Composite Spectrum":"(311.1339, 8156.21)(312.1373, 1143.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"1","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Oleandomycin","Annotations":"Oleandomycin [ C35 H61 N O12, overall=53.16, db=53.16, CAS ID=3922-90-5, METLIN ID=44103 ]","CAS Number":"3922-90-5","ChEBI ID":"","Compound Name":"Oleandomycin","Ionization mode":"+","Mass":"687.4155","Retention Time":"6.075","Score":"53.16","KEGG ID":"","MS1 Composite Spectrum":"(688.4228, 9979.35)(689.4263, 2881.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H61 N O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Olivacine","Annotations":"Olivacine [ C17 H14 N2, overall=30.93, db=30.93, CAS ID=484-49-1, KEGG ID=C09230, METLIN ID=67537 ]","CAS Number":"484-49-1","ChEBI ID":"","Compound Name":"Olivacine","Ionization mode":"+","Mass":"246.1147","Retention Time":"5.693","Score":"30.93","KEGG ID":"C09230","MS1 Composite Spectrum":"(269.1027, 2110.45)(247.1229, 1901.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Olivacine +3.674","Annotations":"Olivacine [ C17 H14 N2, overall=36.76, db=36.76, CAS ID=484-49-1, KEGG ID=C09230, METLIN ID=67537 ]","CAS Number":"484-49-1","ChEBI ID":"","Compound Name":"Olivacine +3.674","Ionization mode":"+","Mass":"246.1132","Retention Time":"3.674","Score":"36.76","KEGG ID":"C09230","MS1 Composite Spectrum":"(269.1032, 4331.37)(264.1457, 2946.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Olomoucine +3.472","Annotations":"Olomoucine [ C15 H18 N6 O, overall=77.93, db=77.93, CAS ID=101622-51-9, METLIN ID=45229 ]","CAS Number":"101622-51-9","ChEBI ID":"","Compound Name":"Olomoucine +3.472","Ionization mode":"+","Mass":"298.1538","Retention Time":"3.472","Score":"77.93","KEGG ID":"","MS1 Composite Spectrum":"(299.161, 37819.32)(300.1632, 6014.14)(301.1699, 3659.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Olprinone +1.86","Annotations":"Olprinone [ C14 H10 N4 O, overall=66.61, db=66.61, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ]","CAS Number":"119615-63-3","ChEBI ID":"","Compound Name":"Olprinone +1.86","Ionization mode":"+","Mass":"267.1109","Retention Time":"1.86","Score":"66.61","KEGG ID":"C13546","MS1 Composite Spectrum":"(268.1182, 4017.75)(269.1206, 1078.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Olprinone +2.986","Annotations":"Olprinone [ C14 H10 N4 O, overall=84.01, db=84.01, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ]","CAS Number":"119615-63-3","ChEBI ID":"","Compound Name":"Olprinone +2.986","Ionization mode":"+","Mass":"267.1111","Retention Time":"2.986","Score":"84.01","KEGG ID":"C13546","MS1 Composite Spectrum":"(268.1184, 12618.5)(269.1215, 2242.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Olprinone +3.185","Annotations":"Olprinone [ C14 H10 N4 O, overall=83.50, db=83.50, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ]","CAS Number":"119615-63-3","ChEBI ID":"","Compound Name":"Olprinone +3.185","Ionization mode":"+","Mass":"267.1114","Retention Time":"3.185","Score":"83.5","KEGG ID":"C13546","MS1 Composite Spectrum":"(268.1186, 50678.6)(269.1222, 9727.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"omega-3-Arachidonic acid","Annotations":"omega-3-Arachidonic acid [ C20 H32 O2, overall=70.36, db=70.36, Lipid ID=LMFA01030818, METLIN ID=74354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"omega-3-Arachidonic acid","Ionization mode":"+","Mass":"304.2394","Retention Time":"11.561","Score":"70.36","KEGG ID":"","MS1 Composite Spectrum":"(305.2467, 4484.7)(306.2507, 1416.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030818"},{"Metabolite":"omega-Carboxy-N-acetyl-LTE4 -7.759","Annotations":"omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=36.45, db=36.45, KEGG ID=C11629, METLIN ID=69140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"omega-Carboxy-N-acetyl-LTE4 -7.759","Ionization mode":"-","Mass":"557.2258","Retention Time":"7.759","Score":"36.45","KEGG ID":"C11629","MS1 Composite Spectrum":"(556.2186, 1834.55)(557.2207, 885.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O8 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"omega-Carboxy-N-acetyl-LTE4 -7.876","Annotations":"omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=43.03, db=43.03, KEGG ID=C11629, METLIN ID=69140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"omega-Carboxy-N-acetyl-LTE4 -7.876","Ionization mode":"-","Mass":"557.2251","Retention Time":"7.876","Score":"43.03","KEGG ID":"C11629","MS1 Composite Spectrum":"(556.2178, 6683.65)(557.2212, 1799.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O8 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Omethoate","Annotations":"Omethoate [ C5 H12 N O4 P S, overall=61.84, db=61.84, CAS ID=1113-02-6, KEGG ID=C18662, METLIN ID=72448 ]","CAS Number":"1113-02-6","ChEBI ID":"","Compound Name":"Omethoate","Ionization mode":"-","Mass":"273.0426","Retention Time":"1.388","Score":"61.84","KEGG ID":"C18662","MS1 Composite Spectrum":"(272.0353, 4668.7)(273.0381, 828.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O4 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Onchidal +9.342","Annotations":"Onchidal [ C17 H24 O3, overall=35.42, db=35.42, CAS ID=67656-42-2, KEGG ID=C20000, METLIN ID=73485 ]","CAS Number":"67656-42-2","ChEBI ID":"","Compound Name":"Onchidal +9.342","Ionization mode":"+","Mass":"276.1747","Retention Time":"9.342","Score":"35.42","KEGG ID":"C20000","MS1 Composite Spectrum":"(277.1831, 1505.5)(294.2083, 7142.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ondansetron","Annotations":"Ondansetron [ C18 H19 N3 O, overall=38.94, db=38.94, CAS ID=99614-02-5, KEGG ID=C07325, METLIN ID=1646, HMP ID=HMDB05035 ]","CAS Number":"99614-02-5","ChEBI ID":"","Compound Name":"Ondansetron","Ionization mode":"+","Mass":"293.1518","Retention Time":"1.631","Score":"38.94","KEGG ID":"C07325","MS1 Composite Spectrum":"(316.1404, 3076.31)(294.1611, 1312.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N3 O","Frequency":"1","HMP ID":"HMDB05035","LMP ID":""},{"Metabolite":"O-Phosphoviomycin","Annotations":"O-Phosphoviomycin [ C25 H44 N13 O13 P, overall=66.24, db=66.24, KEGG ID=C02574, METLIN ID=65791 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-Phosphoviomycin","Ionization mode":"-","Mass":"765.2898","Retention Time":"1.395","Score":"66.24","KEGG ID":"C02574","MS1 Composite Spectrum":"(764.2825, 2012.71)(765.2841, 718.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H44 N13 O13 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ORG 20599","Annotations":"ORG 20599 [ C25 H40 Cl N O3, overall=28.32, db=28.32, KEGG ID=C13804, METLIN ID=69711 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ORG 20599","Ionization mode":"+","Mass":"437.2723","Retention Time":"10.134","Score":"28.32","KEGG ID":"C13804","MS1 Composite Spectrum":"(460.2621, 3213.1)(438.2771, 1352.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 Cl N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oscillatoxin A","Annotations":"Oscillatoxin A [ C31 H46 O10, overall=60.85, db=60.85, CAS ID=66671-95-2, KEGG ID=C16771, METLIN ID=71331 ]","CAS Number":"66671-95-2","ChEBI ID":"","Compound Name":"Oscillatoxin A","Ionization mode":"-","Mass":"624.3147","Retention Time":"7.993","Score":"60.85","KEGG ID":"C16771","MS1 Composite Spectrum":"(623.3074, 2236.06)(624.3089, 1106.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H46 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oscillatoxin A -8.072","Annotations":"Oscillatoxin A [ C31 H46 O10, overall=68.58, db=68.58, CAS ID=66671-95-2, KEGG ID=C16771, METLIN ID=71331 ]","CAS Number":"66671-95-2","ChEBI ID":"","Compound Name":"Oscillatoxin A -8.072","Ionization mode":"-","Mass":"624.3147","Retention Time":"8.072","Score":"68.58","KEGG ID":"C16771","MS1 Composite Spectrum":"(623.3074, 3020.33)(624.3089, 1191.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H46 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oscillatoxin A -8.42","Annotations":"Oscillatoxin A [ C31 H46 O10, overall=65.72, db=65.72, CAS ID=66671-95-2, KEGG ID=C16771, METLIN ID=71331 ]","CAS Number":"66671-95-2","ChEBI ID":"","Compound Name":"Oscillatoxin A -8.42","Ionization mode":"-","Mass":"624.3138","Retention Time":"8.42","Score":"65.72","KEGG ID":"C16771","MS1 Composite Spectrum":"(623.3065, 2526.94)(624.3101, 1127.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H46 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oscillatoxin A -8.547","Annotations":"Oscillatoxin A [ C31 H46 O10, overall=66.91, db=66.91, CAS ID=66671-95-2, KEGG ID=C16771, METLIN ID=71331 ]","CAS Number":"66671-95-2","ChEBI ID":"","Compound Name":"Oscillatoxin A -8.547","Ionization mode":"-","Mass":"624.3141","Retention Time":"8.547","Score":"66.91","KEGG ID":"C16771","MS1 Composite Spectrum":"(623.3068, 3101.74)(624.3109, 1357.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H46 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Osthol","Annotations":"Osthol [ C15 H16 O3, overall=64.36, db=64.36, CAS ID=484-12-8, KEGG ID=C09280, METLIN ID=44022 ]","CAS Number":"484-12-8","ChEBI ID":"","Compound Name":"Osthol","Ionization mode":"+","Mass":"266.0915","Retention Time":"1.398","Score":"64.36","KEGG ID":"C09280","MS1 Composite Spectrum":"(267.0988, 14562.2)(268.1035, 4247.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"OTK","Annotations":"OTK [ C19 H33 F3 O, overall=69.60, db=69.60, CAS ID=177987-23-4, METLIN ID=64851 ]","CAS Number":"177987-23-4","ChEBI ID":"","Compound Name":"OTK","Ionization mode":"+","Mass":"356.2296","Retention Time":"5.813","Score":"69.6","KEGG ID":"","MS1 Composite Spectrum":"(357.2369, 14073.0)(358.2378, 1980.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H33 F3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Otonecine +3.831","Annotations":"Otonecine [ C9 H15 N O3, overall=47.59, db=47.59, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine +3.831","Ionization mode":"+","Mass":"185.1053","Retention Time":"3.831","Score":"47.59","KEGG ID":"C10356","MS1 Composite Spectrum":"(393.2013, 1361.39)(186.1124, 2350.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ovaliflavanone B","Annotations":"Ovaliflavanone B [ C20 H20 O3, overall=47.56, db=47.56, Lipid ID=LMPK12140012, METLIN ID=52502 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ovaliflavanone B","Ionization mode":"+","Mass":"308.1409","Retention Time":"1.282","Score":"47.56","KEGG ID":"","MS1 Composite Spectrum":"(331.1306, 3548.53)(326.174, 2460.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140012"},{"Metabolite":"Ovaliflavanone B +1.395","Annotations":"Ovaliflavanone B [ C20 H20 O3, overall=44.49, db=44.49, Lipid ID=LMPK12140012, METLIN ID=52502 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ovaliflavanone B +1.395","Ionization mode":"+","Mass":"308.1388","Retention Time":"1.395","Score":"44.49","KEGG ID":"","MS1 Composite Spectrum":"(309.144, 2915.18)(326.1741, 4443.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140012"},{"Metabolite":"Oxaloglutarate","Annotations":"Oxaloglutarate [ C7 H8 O7, overall=60.04, db=60.04, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxaloglutarate","Ionization mode":"-","Mass":"264.0506","Retention Time":"2.45","Score":"60.04","KEGG ID":"C05533","MS1 Composite Spectrum":"(263.0433, 8714.72)(264.0466, 1045.49)(265.0411, 3316.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxaloglutarate -2.508","Annotations":"Oxaloglutarate [ C7 H8 O7, overall=55.01, db=55.01, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxaloglutarate -2.508","Ionization mode":"-","Mass":"264.051","Retention Time":"2.508","Score":"55.01","KEGG ID":"C05533","MS1 Composite Spectrum":"(263.0437, 9520.43)(264.0482, 1144.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxaloglutarate -2.544","Annotations":"Oxaloglutarate [ C7 H8 O7, overall=59.42, db=59.42, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxaloglutarate -2.544","Ionization mode":"-","Mass":"264.0509","Retention Time":"2.544","Score":"59.42","KEGG ID":"C05533","MS1 Composite Spectrum":"(263.0436, 7908.28)(264.0467, 960.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxamflatin","Annotations":"Oxamflatin [ C17 H14 N2 O4 S, overall=97.86, db=97.86, CAS ID=151720-43-3, METLIN ID=64801 ]","CAS Number":"151720-43-3","ChEBI ID":"","Compound Name":"Oxamflatin","Ionization mode":"+","Mass":"359.094","Retention Time":"5.475","Score":"97.86","KEGG ID":"","MS1 Composite Spectrum":"(360.1013, 50720.52)(361.1051, 10185.48)(362.102, 3112.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxandrolone","Annotations":"Oxandrolone [ C19 H30 O3, overall=41.97, db=41.97, CAS ID=, KEGG ID=C07346, METLIN ID=43287 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxandrolone","Ionization mode":"+","Mass":"306.2194","Retention Time":"7.256","Score":"41.97","KEGG ID":"C07346","MS1 Composite Spectrum":"(329.2096, 1767.26)(324.252, 2046.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxaprozin","Annotations":"Oxaprozin [ C18 H15 N O3, overall=55.52, db=55.52, CAS ID=21256-18-8, KEGG ID=C07356, METLIN ID=43288 ]","CAS Number":"21256-18-8","ChEBI ID":"","Compound Name":"Oxaprozin","Ionization mode":"+","Mass":"310.1288","Retention Time":"3.567","Score":"55.52","KEGG ID":"C07356","MS1 Composite Spectrum":"(311.1361, 6346.74)(312.1481, 2134.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxaprozin +5.087","Annotations":"Oxaprozin [ C18 H15 N O3, overall=64.08, db=64.08, CAS ID=21256-18-8, KEGG ID=C07356, METLIN ID=43288 ]","CAS Number":"21256-18-8","ChEBI ID":"","Compound Name":"Oxaprozin +5.087","Ionization mode":"+","Mass":"310.1327","Retention Time":"5.087","Score":"64.08","KEGG ID":"C07356","MS1 Composite Spectrum":"(311.14, 5872.38)(312.1431, 1948.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxaprozin +5.122","Annotations":"Oxaprozin [ C18 H15 N O3, overall=75.61, db=75.61, CAS ID=21256-18-8, KEGG ID=C07356, METLIN ID=43288 ]","CAS Number":"21256-18-8","ChEBI ID":"","Compound Name":"Oxaprozin +5.122","Ionization mode":"+","Mass":"293.1062","Retention Time":"5.122","Score":"75.61","KEGG ID":"C07356","MS1 Composite Spectrum":"(294.1135, 10034.83)(295.1179, 2379.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxfendazole","Annotations":"Oxfendazole [ C15 H13 N3 O3 S, overall=72.69, db=72.69, CAS ID=53716-50-0, METLIN ID=43289 ]","CAS Number":"53716-50-0","ChEBI ID":"","Compound Name":"Oxfendazole","Ionization mode":"+","Mass":"315.0683","Retention Time":"4.525","Score":"72.69","KEGG ID":"","MS1 Composite Spectrum":"(316.0756, 13863.13)(317.0792, 2829.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N3 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxidized dinoflagellate luciferin","Annotations":"Oxidized dinoflagellate luciferin [ C33 H38 N4 O7, overall=63.19, db=63.19, KEGG ID=C19705, METLIN ID=73309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxidized dinoflagellate luciferin","Ionization mode":"+","Mass":"602.2735","Retention Time":"7.197","Score":"63.19","KEGG ID":"C19705","MS1 Composite Spectrum":"(603.2808, 2934.05)(604.2843, 1538.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxonic acid","Annotations":"Oxonic acid [ C4 H3 N3 O4, overall=39.54, db=39.54, CAS ID=2207-75-2, KEGG ID=C15997, METLIN ID=71123 ]","CAS Number":"2207-75-2","ChEBI ID":"","Compound Name":"Oxonic acid","Ionization mode":"-","Mass":"157.014","Retention Time":"0.964","Score":"39.54","KEGG ID":"C15997","MS1 Composite Spectrum":"(156.008, 5431.06)(216.0302, 2457.55)(202.0118, 31452.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H3 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxprenolol glucuronide","Annotations":"Oxprenolol glucuronide [ C21 H31 N O9, overall=77.69, db=77.69, CAS ID=53564-66-2, METLIN ID=1682 ]","CAS Number":"53564-66-2","ChEBI ID":"","Compound Name":"Oxprenolol glucuronide","Ionization mode":"+","Mass":"463.1817","Retention Time":"3.086","Score":"77.69","KEGG ID":"","MS1 Composite Spectrum":"(464.189, 8901.6)(465.1931, 2474.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"o-Xylene","Annotations":"o-Xylene [ C8 H10, overall=47.08, db=47.08, CAS ID=95-47-6, KEGG ID=C07212, METLIN ID=66607 ]","CAS Number":"95-47-6","ChEBI ID":"","Compound Name":"o-Xylene","Ionization mode":"+","Mass":"106.0777","Retention Time":"5.197","Score":"47.08","KEGG ID":"C07212","MS1 Composite Spectrum":"(107.0847, 1798.02)(124.1118, 2183.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol","Annotations":"p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol [ C17 H16 O2, overall=47.12, db=47.12, KEGG ID=C14897, METLIN ID=70400 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol","Ionization mode":"+","Mass":"252.1139","Retention Time":"3.409","Score":"47.12","KEGG ID":"C14897","MS1 Composite Spectrum":"(275.1039, 3130.91)(253.1197, 2661.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid -5.066","Annotations":"p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid [ C13 H19 N O5 S, overall=39.00, db=39.00, CAS ID=28242-02-6, METLIN ID=2089 ]","CAS Number":"28242-02-6","ChEBI ID":"","Compound Name":"p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid -5.066","Ionization mode":"-","Mass":"301.098","Retention Time":"5.066","Score":"39","KEGG ID":"","MS1 Composite Spectrum":"(300.0907, 4131.91)(301.1052, 1205.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PA(10:0/10:0)[U]","Annotations":"PA(10:0/10:0)[U] [ C23 H45 O8 P, overall=69.72, db=69.72, Lipid ID=LMGP10010029, METLIN ID=40925 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(10:0/10:0)[U]","Ionization mode":"+","Mass":"502.2677","Retention Time":"7.158","Score":"69.72","KEGG ID":"","MS1 Composite Spectrum":"(503.275, 4162.99)(504.2788, 1446.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H45 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010029"},{"Metabolite":"PA(12:0/20:4(5Z,8Z,11Z,14Z))","Annotations":"PA(12:0/20:4(5Z,8Z,11Z,14Z)) [ C35 H61 O8 P, overall=50.00, db=50.00, Lipid ID=LMGP10010060, METLIN ID=81226 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(12:0/20:4(5Z,8Z,11Z,14Z))","Ionization mode":"+","Mass":"662.3971","Retention Time":"6.672","Score":"50","KEGG ID":"","MS1 Composite Spectrum":"(663.4044, 3196.22)(664.3974, 2501.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H61 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010060"},{"Metabolite":"PA(13:0/18:4(6Z,9Z,12Z,15Z))","Annotations":"PA(13:0/18:4(6Z,9Z,12Z,15Z)) [ C34 H59 O8 P, overall=68.81, db=68.81, Lipid ID=LMGP10010079, METLIN ID=81245 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(13:0/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"-","Mass":"672.3985","Retention Time":"7.905","Score":"68.81","KEGG ID":"","MS1 Composite Spectrum":"(671.3912, 2277.43)(672.3949, 842.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H59 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010079"},{"Metabolite":"PA(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PA(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C38 H63 O8 P, overall=54.95, db=54.95, Lipid ID=LMGP10010090, METLIN ID=81256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"700.404","Retention Time":"6.344","Score":"54.95","KEGG ID":"","MS1 Composite Spectrum":"(701.4113, 4363.83)(702.4159, 1487.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H63 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010090"},{"Metabolite":"PA(18:2(9Z,12Z)/0:0)","Annotations":"PA(18:2(9Z,12Z)/0:0) [ C21 H39 O7 P, overall=61.24, db=61.24, Lipid ID=LMGP10050017, METLIN ID=82336 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(18:2(9Z,12Z)/0:0)","Ionization mode":"+","Mass":"434.2423","Retention Time":"9.38","Score":"61.24","KEGG ID":"","MS1 Composite Spectrum":"(435.2496, 3633.42)(436.2517, 1297.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10050017"},{"Metabolite":"PA(18:2(9Z,12Z)/0:0) +9.891","Annotations":"PA(18:2(9Z,12Z)/0:0) [ C21 H39 O7 P, overall=61.12, db=61.12, Lipid ID=LMGP10050017, METLIN ID=82336 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(18:2(9Z,12Z)/0:0) +9.891","Ionization mode":"+","Mass":"434.2413","Retention Time":"9.891","Score":"61.12","KEGG ID":"","MS1 Composite Spectrum":"(435.2486, 4538.14)(436.2527, 1548.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10050017"},{"Metabolite":"PA(18:3(6Z,9Z,12Z)/0:0)","Annotations":"PA(18:3(6Z,9Z,12Z)/0:0) [ C21 H37 O7 P, overall=78.59, db=78.59, Lipid ID=LMGP10050023, METLIN ID=82342 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(18:3(6Z,9Z,12Z)/0:0)","Ionization mode":"+","Mass":"432.2293","Retention Time":"5.664","Score":"78.59","KEGG ID":"","MS1 Composite Spectrum":"(433.2366, 17122.51)(434.2396, 4299.47)(435.241, 2338.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H37 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10050023"},{"Metabolite":"PA(19:3(10Z,13Z,16Z)/0:0)","Annotations":"PA(19:3(10Z,13Z,16Z)/0:0) [ C22 H39 O7 P, overall=65.79, db=65.79, Lipid ID=LMGP10050004, METLIN ID=40942 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(19:3(10Z,13Z,16Z)/0:0)","Ionization mode":"-","Mass":"446.2463","Retention Time":"1.048","Score":"65.79","KEGG ID":"","MS1 Composite Spectrum":"(445.2391, 2894.07)(446.2414, 729.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H39 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10050004"},{"Metabolite":"PA(20:1(11Z)/14:0)","Annotations":"PA(20:1(11Z)/14:0) [ C37 H71 O8 P, overall=18.48, db=18.48, Lipid ID=LMGP10010528, METLIN ID=81694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(20:1(11Z)/14:0)","Ionization mode":"-","Mass":"674.4938","Retention Time":"0.891","Score":"18.48","KEGG ID":"","MS1 Composite Spectrum":"(1393.9823, 1170.0)(673.487, 3633.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H71 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010528"},{"Metabolite":"PA(20:2(11Z,14Z)/17:2(9Z,12Z))","Annotations":"PA(20:2(11Z,14Z)/17:2(9Z,12Z)) [ C40 H71 O8 P, overall=30.98, db=30.98, Lipid ID=LMGP10010566, METLIN ID=81732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(20:2(11Z,14Z)/17:2(9Z,12Z))","Ionization mode":"-","Mass":"710.4933","Retention Time":"0.891","Score":"30.98","KEGG ID":"","MS1 Composite Spectrum":"(1419.982, 1514.47)(709.4853, 2397.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H71 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010566"},{"Metabolite":"PA(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","Annotations":"PA(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) [ C45 H77 O8 P, overall=28.00, db=28.00, Lipid ID=LMGP10010585, METLIN ID=81751 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","Ionization mode":"+","Mass":"776.5331","Retention Time":"0.899","Score":"28","KEGG ID":"","MS1 Composite Spectrum":"(799.5202, 2902.14)(794.5692, 2880.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H77 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010585"},{"Metabolite":"PA(21:0/0:0)","Annotations":"PA(21:0/0:0) [ C24 H49 O7 P, overall=49.93, db=49.93, Lipid ID=LMGP10050032, METLIN ID=82351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(21:0/0:0)","Ionization mode":"+","Mass":"502.3001","Retention Time":"6.45","Score":"49.93","KEGG ID":"","MS1 Composite Spectrum":"(503.3074, 3145.43)(504.319, 1625.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H49 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10050032"},{"Metabolite":"PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C41 H71 O7 P, overall=46.90, db=46.90, Lipid ID=LMGP10020090, METLIN ID=82236 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"-","Mass":"706.4934","Retention Time":"0.892","Score":"46.9","KEGG ID":"","MS1 Composite Spectrum":"(1411.9705, 1023.34)(705.4872, 3026.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H71 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10020090"},{"Metabolite":"PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +13.121","Annotations":"PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C41 H71 O7 P, overall=56.26, db=56.26, Lipid ID=LMGP10020090, METLIN ID=82236 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +13.121","Ionization mode":"+","Mass":"706.4954","Retention Time":"13.121","Score":"56.26","KEGG ID":"","MS1 Composite Spectrum":"(707.5027, 5465.13)(708.5079, 2962.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H71 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10020090"},{"Metabolite":"PA(O-18:0/18:4(6Z,9Z,12Z,15Z))","Annotations":"PA(O-18:0/18:4(6Z,9Z,12Z,15Z)) [ C39 H71 O7 P, overall=47.46, db=47.46, Lipid ID=LMGP10020032, METLIN ID=82178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-18:0/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"-","Mass":"682.4939","Retention Time":"0.891","Score":"47.46","KEGG ID":"","MS1 Composite Spectrum":"(1409.9854, 1173.32)(681.4868, 2364.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H71 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10020032"},{"Metabolite":"PA(O-20:0/14:0)","Annotations":"PA(O-20:0/14:0) [ C37 H75 O7 P, overall=29.41, db=29.41, Lipid ID=LMGP10020044, METLIN ID=82190 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(O-20:0/14:0)","Ionization mode":"-","Mass":"662.5221","Retention Time":"0.889","Score":"29.41","KEGG ID":"","MS1 Composite Spectrum":"(1324.0426, 1049.77)(661.5138, 2786.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H75 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10020044"},{"Metabolite":"PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C39 H67 O7 P, overall=38.58, db=38.58, Lipid ID=LMGP10030022, METLIN ID=82262 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"-","Mass":"724.47","Retention Time":"0.892","Score":"38.58","KEGG ID":"","MS1 Composite Spectrum":"(723.4628, 2118.38)(724.4588, 2266.84)(725.4579, 1432.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H67 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10030022"},{"Metabolite":"Paclobutrazol +4.311","Annotations":"Paclobutrazol [ C15 H20 Cl N3 O, overall=47.62, db=47.62, CAS ID=76738-62-0, KEGG ID=C18479, METLIN ID=72285 ]","CAS Number":"76738-62-0","ChEBI ID":"","Compound Name":"Paclobutrazol +4.311","Ionization mode":"+","Mass":"293.1307","Retention Time":"4.311","Score":"47.62","KEGG ID":"C18479","MS1 Composite Spectrum":"(316.1229, 1613.5)(311.1633, 2669.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Paeonilactone C","Annotations":"Paeonilactone C [ C17 H18 O6, overall=81.50, db=81.50, KEGG ID=C17456, METLIN ID=71702 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Paeonilactone C","Ionization mode":"-","Mass":"364.1149","Retention Time":"5.416","Score":"81.5","KEGG ID":"C17456","MS1 Composite Spectrum":"(363.1076, 7341.43)(364.1115, 1415.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Palmitoleoyl 3-carbacyclic Phosphatidic Acid","Annotations":"Palmitoleoyl 3-carbacyclic Phosphatidic Acid [ C20 H37 O5 P, overall=47.58, db=47.58, CAS ID=910228-13-6, METLIN ID=44868 ]","CAS Number":"910228-13-6","ChEBI ID":"","Compound Name":"Palmitoleoyl 3-carbacyclic Phosphatidic Acid","Ionization mode":"+","Mass":"388.2388","Retention Time":"5.385","Score":"47.58","KEGG ID":"","MS1 Composite Spectrum":"(411.2272, 1942.59)(799.472, 1404.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H37 O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Palmitoyl dopamine","Annotations":"Palmitoyl dopamine [ C24 H41 N O3, overall=72.88, db=72.88, CAS ID=136181-87-8, METLIN ID=43427 ]","CAS Number":"136181-87-8","ChEBI ID":"","Compound Name":"Palmitoyl dopamine","Ionization mode":"+","Mass":"391.3081","Retention Time":"7.471","Score":"72.88","KEGG ID":"","MS1 Composite Spectrum":"(392.3154, 5225.61)(393.3184, 1817.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Palmityl Trifluoromethyl Ketone","Annotations":"Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=77.06, db=77.06, CAS ID=141022-99-3, METLIN ID=63017 ]","CAS Number":"141022-99-3","ChEBI ID":"","Compound Name":"Palmityl Trifluoromethyl Ketone","Ionization mode":"+","Mass":"330.2157","Retention Time":"4.598","Score":"77.06","KEGG ID":"","MS1 Composite Spectrum":"(331.223, 13569.89)(332.2235, 2924.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 F3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Panaxynol","Annotations":"Panaxynol [ C17 H24 O, overall=50.96, db=50.96, Lipid ID=LMFA05000019, KEGG ID=C17447, METLIN ID=36476 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Panaxynol","Ionization mode":"+","Mass":"266.1667","Retention Time":"11.474","Score":"50.96","KEGG ID":"C17447","MS1 Composite Spectrum":"(267.174, 4035.3)(268.177, 1348.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000019"},{"Metabolite":"Panfuran S","Annotations":"Panfuran S [ C11 H11 N5 O5, overall=54.25, db=54.25, CAS ID=794-93-4, KEGG ID=C19289, METLIN ID=73006 ]","CAS Number":"794-93-4","ChEBI ID":"","Compound Name":"Panfuran S","Ionization mode":"+","Mass":"310.1002","Retention Time":"4.372","Score":"54.25","KEGG ID":"C19289","MS1 Composite Spectrum":"(311.1075, 4762.79)(312.1105, 1179.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Panfuran S +0.973","Annotations":"Panfuran S [ C11 H11 N5 O5, overall=26.85, db=26.85, CAS ID=794-93-4, KEGG ID=C19289, METLIN ID=73006 ]","CAS Number":"794-93-4","ChEBI ID":"","Compound Name":"Panfuran S +0.973","Ionization mode":"+","Mass":"293.0787","Retention Time":"0.973","Score":"26.85","KEGG ID":"C19289","MS1 Composite Spectrum":"(316.0678, 3263.29)(311.1126, 6005.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pantothenic Acid -1.395","Annotations":"Pantothenic Acid [ C9 H17 N O5, overall=46.37, db=46.37, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ]","CAS Number":"137-08-6","ChEBI ID":"","Compound Name":"Pantothenic Acid -1.395","Ionization mode":"-","Mass":"219.1102","Retention Time":"1.395","Score":"46.37","KEGG ID":"C00864","MS1 Composite Spectrum":"(218.103, 1242.84)(278.124, 3151.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"para-Anisidine +3.94","Annotations":"para-Anisidine [ C7 H9 N O, overall=47.33, db=47.33, CAS ID=104-94-9, KEGG ID=C19326, METLIN ID=73035 ]","CAS Number":"104-94-9","ChEBI ID":"","Compound Name":"para-Anisidine +3.94","Ionization mode":"+","Mass":"106.0421","Retention Time":"3.94","Score":"47.33","KEGG ID":"C19326","MS1 Composite Spectrum":"(124.0759, 5089.3)(230.1181, 2945.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"para-Cresidine +2.667","Annotations":"para-Cresidine [ C8 H11 N O, overall=50.33, db=50.33, CAS ID=120-71-8, KEGG ID=C19216, METLIN ID=72939 ]","CAS Number":"120-71-8","ChEBI ID":"","Compound Name":"para-Cresidine +2.667","Ionization mode":"+","Mass":"137.0817","Retention Time":"2.667","Score":"50.33","KEGG ID":"C19216","MS1 Composite Spectrum":"(138.089, 14541.97)(139.0921, 2425.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"para-Phenylenediamine +0.869","Annotations":"para-Phenylenediamine [ C6 H8 N2, overall=47.26, db=47.26, CAS ID=106-50-3, KEGG ID=C19499, METLIN ID=73191 ]","CAS Number":"106-50-3","ChEBI ID":"","Compound Name":"para-Phenylenediamine +0.869","Ionization mode":"+","Mass":"108.069","Retention Time":"0.869","Score":"47.26","KEGG ID":"C19499","MS1 Composite Spectrum":"(109.0761, 1094.49)(126.1028, 10958.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Parrisaponin","Annotations":"Parrisaponin [ C52 H86 O20, overall=48.31, db=48.31, Lipid ID=LMST01080058, METLIN ID=84214 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Parrisaponin","Ionization mode":"-","Mass":"1090.5961","Retention Time":"5.887","Score":"48.31","KEGG ID":"","MS1 Composite Spectrum":"(1089.5887, 2683.21)(1090.5941, 1161.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H86 O20","Frequency":"1","HMP ID":"","LMP ID":"LMST01080058"},{"Metabolite":"Parsonsine","Annotations":"Parsonsine [ C22 H33 N O8, overall=57.29, db=57.29, CAS ID=72213-98-0, KEGG ID=C10357, METLIN ID=68273 ]","CAS Number":"72213-98-0","ChEBI ID":"","Compound Name":"Parsonsine","Ionization mode":"+","Mass":"461.1995","Retention Time":"3.414","Score":"57.29","KEGG ID":"C10357","MS1 Composite Spectrum":"(462.2068, 24161.0)(463.2129, 4235.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H33 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Paucin","Annotations":"Paucin [ C23 H32 O10, overall=58.16, db=58.16, CAS ID=26836-43-1, KEGG ID=C09525, METLIN ID=67776 ]","CAS Number":"26836-43-1","ChEBI ID":"","Compound Name":"Paucin","Ionization mode":"+","Mass":"468.2015","Retention Time":"10.006","Score":"58.16","KEGG ID":"C09525","MS1 Composite Spectrum":"(469.2088, 2983.94)(470.2145, 1139.56)(471.2065, 1289.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PC(0:0/8:0)[U]","Annotations":"PC(0:0/8:0)[U] [ C16 H35 N O7 P, overall=15.25, db=15.25, Lipid ID=LMGP01050097, METLIN ID=40363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PC(0:0/8:0)[U]","Ionization mode":"-","Mass":"361.7148","Retention Time":"0.892","Score":"15.25","KEGG ID":"","MS1 Composite Spectrum":"(768.4302, 3753.45)(769.4368, 1736.85)(770.4304, 3671.83)(360.7051, 1565.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H35 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP01050097"},{"Metabolite":"PC(O-18:0/O-18:0)[U]","Annotations":"PC(O-18:0/O-18:0)[U] [ C44 H93 N O6 P, overall=45.62, db=45.62, Lipid ID=LMGP01040052, METLIN ID=40224 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PC(O-18:0/O-18:0)[U]","Ionization mode":"-","Mass":"703.661","Retention Time":"0.877","Score":"45.62","KEGG ID":"","MS1 Composite Spectrum":"(702.6539, 2133.9)(762.6748, 3519.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H93 N O6 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP01040052"},{"Metabolite":"p-Coumaroylputrescine +1.404","Annotations":"p-Coumaroylputrescine [ C13 H18 N2 O2, overall=57.38, db=57.38, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ]","CAS Number":"34136-53-3","ChEBI ID":"","Compound Name":"p-Coumaroylputrescine +1.404","Ionization mode":"+","Mass":"269.1742","Retention Time":"1.404","Score":"57.38","KEGG ID":"C18326","MS1 Composite Spectrum":"(252.1713, 14169.38)(253.1712, 4169.0)(270.1788, 2875.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Coumaroylputrescine +3.809","Annotations":"p-Coumaroylputrescine [ C13 H18 N2 O2, overall=59.62, db=59.62, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ]","CAS Number":"34136-53-3","ChEBI ID":"","Compound Name":"p-Coumaroylputrescine +3.809","Ionization mode":"+","Mass":"234.1375","Retention Time":"3.809","Score":"59.62","KEGG ID":"C18326","MS1 Composite Spectrum":"(235.1448, 9276.12)(236.1473, 3111.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Coumaroylputrescine +4.201","Annotations":"p-Coumaroylputrescine [ C13 H18 N2 O2, overall=61.06, db=61.06, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ]","CAS Number":"34136-53-3","ChEBI ID":"","Compound Name":"p-Coumaroylputrescine +4.201","Ionization mode":"+","Mass":"251.1631","Retention Time":"4.201","Score":"61.06","KEGG ID":"C18326","MS1 Composite Spectrum":"(252.1704, 7151.58)(253.1653, 1471.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PD 98059","Annotations":"PD 98059 [ C16 H13 N O3, overall=26.64, db=26.64, CAS ID=167869-21-8, METLIN ID=64632 ]","CAS Number":"167869-21-8","ChEBI ID":"","Compound Name":"PD 98059","Ionization mode":"+","Mass":"267.0881","Retention Time":"3.227","Score":"26.64","KEGG ID":"","MS1 Composite Spectrum":"(290.0761, 4116.09)(268.0963, 3192.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PE(13:0/0:0) +5.539","Annotations":"PE(13:0/0:0) [ C18 H38 N O7 P, overall=66.27, db=66.27, Lipid ID=LMGP02050007, METLIN ID=46713 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(13:0/0:0) +5.539","Ionization mode":"+","Mass":"411.2366","Retention Time":"5.539","Score":"66.27","KEGG ID":"","MS1 Composite Spectrum":"(412.2438, 6329.49)(413.2474, 1728.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050007"},{"Metabolite":"PE(15:0/0:0)","Annotations":"PE(15:0/0:0) [ C20 H42 N O7 P, overall=80.63, db=80.63, Lipid ID=LMGP02050031, METLIN ID=77697 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(15:0/0:0)","Ionization mode":"+","Mass":"456.2969","Retention Time":"11.81","Score":"80.63","KEGG ID":"","MS1 Composite Spectrum":"(457.3042, 21349.94)(458.3086, 4378.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H42 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050031"},{"Metabolite":"PE(16:0/0:0)","Annotations":"PE(16:0/0:0) [ C21 H44 N O7 P, overall=69.84, db=69.84, Lipid ID=LMGP02050002, METLIN ID=40776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:0/0:0)","Ionization mode":"-","Mass":"499.2931","Retention Time":"10.572","Score":"69.84","KEGG ID":"","MS1 Composite Spectrum":"(498.2858, 3037.84)(499.2883, 879.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H44 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050002"},{"Metabolite":"PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH))","Annotations":"PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) [ C43 H74 N O9 P, overall=21.12, db=21.12, Lipid ID=LMGP20020003, METLIN ID=82384 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH))","Ionization mode":"+","Mass":"779.5052","Retention Time":"0.895","Score":"21.12","KEGG ID":"","MS1 Composite Spectrum":"(802.4936, 5698.72)(797.5433, 1914.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H74 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP20020003"},{"Metabolite":"PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) -0.884","Annotations":"PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) [ C43 H74 N O9 P, overall=58.16, db=58.16, Lipid ID=LMGP20020003, METLIN ID=82384 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) -0.884","Ionization mode":"-","Mass":"825.5161","Retention Time":"0.884","Score":"58.16","KEGG ID":"","MS1 Composite Spectrum":"(824.5088, 4538.25)(825.5093, 1156.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H74 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP20020003"},{"Metabolite":"PE(16:1(9Z)/0:0) +5.642","Annotations":"PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=65.70, db=65.70, Lipid ID=LMGP02050010, METLIN ID=77676 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:1(9Z)/0:0) +5.642","Ionization mode":"+","Mass":"451.2715","Retention Time":"5.642","Score":"65.7","KEGG ID":"","MS1 Composite Spectrum":"(452.2787, 10434.44)(453.2848, 2822.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050010"},{"Metabolite":"PE(18:2(9Z,12Z)/0:0) +6.386","Annotations":"PE(18:2(9Z,12Z)/0:0) [ C23 H44 N O7 P, overall=67.08, db=67.08, Lipid ID=LMGP02050011, METLIN ID=77677 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:2(9Z,12Z)/0:0) +6.386","Ionization mode":"+","Mass":"477.2877","Retention Time":"6.386","Score":"67.08","KEGG ID":"","MS1 Composite Spectrum":"(478.2949, 12114.98)(479.297, 2202.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050011"},{"Metabolite":"PE(18:3(6Z,9Z,12Z)/0:0)","Annotations":"PE(18:3(6Z,9Z,12Z)/0:0) [ C23 H42 N O7 P, overall=46.59, db=46.59, Lipid ID=LMGP02050017, METLIN ID=77683 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:3(6Z,9Z,12Z)/0:0)","Ionization mode":"+","Mass":"475.2703","Retention Time":"6.361","Score":"46.59","KEGG ID":"","MS1 Composite Spectrum":"(498.2598, 3135.02)(493.3031, 1820.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H42 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050017"},{"Metabolite":"PE(18:3(6Z,9Z,12Z)/16:0)","Annotations":"PE(18:3(6Z,9Z,12Z)/16:0) [ C39 H72 N O8 P, overall=42.94, db=42.94, KEGG ID=C00350, METLIN ID=60528, HMP ID=HMDB09121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:3(6Z,9Z,12Z)/16:0)","Ionization mode":"+","Mass":"735.4761","Retention Time":"12.036","Score":"42.94","KEGG ID":"C00350","MS1 Composite Spectrum":"(736.4833, 4342.29)(737.4871, 1964.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H72 N O8 P","Frequency":"1","HMP ID":"HMDB09121","LMP ID":""},{"Metabolite":"PE(18:3(9Z,12Z,15Z)/16:1(9Z))","Annotations":"PE(18:3(9Z,12Z,15Z)/16:1(9Z)) [ C39 H70 N O8 P, overall=48.28, db=48.28, KEGG ID=C00350, METLIN ID=60561, HMP ID=HMDB09155 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:3(9Z,12Z,15Z)/16:1(9Z))","Ionization mode":"-","Mass":"711.4843","Retention Time":"0.893","Score":"48.28","KEGG ID":"C00350","MS1 Composite Spectrum":"(710.477, 2832.09)(711.4833, 1498.55)(712.4723, 2441.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H70 N O8 P","Frequency":"1","HMP ID":"HMDB09155","LMP ID":""},{"Metabolite":"PE(18:4(6Z,9Z,12Z,15Z)/0:0) +5.34","Annotations":"PE(18:4(6Z,9Z,12Z,15Z)/0:0) [ C23 H40 N O7 P, overall=70.31, db=70.31, Lipid ID=LMGP02050018, METLIN ID=77684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:4(6Z,9Z,12Z,15Z)/0:0) +5.34","Ionization mode":"+","Mass":"495.2371","Retention Time":"5.34","Score":"70.31","KEGG ID":"","MS1 Composite Spectrum":"(496.2444, 7780.96)(497.2463, 2639.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050018"},{"Metabolite":"PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z))","Annotations":"PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)) [ C39 H68 N O8 P, overall=42.22, db=42.22, KEGG ID=C00350, METLIN ID=60594, HMP ID=HMDB09188 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z))","Ionization mode":"-","Mass":"709.4702","Retention Time":"0.892","Score":"42.22","KEGG ID":"C00350","MS1 Composite Spectrum":"(708.463, 5356.22)(709.4788, 2193.88)(710.4548, 6745.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H68 N O8 P","Frequency":"1","HMP ID":"HMDB09188","LMP ID":""},{"Metabolite":"PE(20:3(8Z,11Z,14Z)/0:0)","Annotations":"PE(20:3(8Z,11Z,14Z)/0:0) [ C25 H46 N O7 P, overall=46.71, db=46.71, Lipid ID=LMGP02050022, METLIN ID=77688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:3(8Z,11Z,14Z)/0:0)","Ionization mode":"+","Mass":"503.304","Retention Time":"6.004","Score":"46.71","KEGG ID":"","MS1 Composite Spectrum":"(504.3113, 12332.62)(505.3033, 4634.09)(506.2943, 1621.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H46 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050022"},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) -0.892","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) [ C40 H68 N O8 P, overall=38.98, db=38.98, Lipid ID=LMGP02010967, METLIN ID=77202 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) -0.892","Ionization mode":"-","Mass":"721.4698","Retention Time":"0.892","Score":"38.98","KEGG ID":"","MS1 Composite Spectrum":"(720.4626, 2454.82)(721.4605, 2071.55)(722.4589, 2944.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H68 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02010967"},{"Metabolite":"PE(22:1(11Z)/0:0)","Annotations":"PE(22:1(11Z)/0:0) [ C27 H54 N O7 P, overall=58.92, db=58.92, Lipid ID=LMGP02050023, METLIN ID=77689 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(22:1(11Z)/0:0)","Ionization mode":"+","Mass":"557.3429","Retention Time":"6.592","Score":"58.92","KEGG ID":"","MS1 Composite Spectrum":"(558.3502, 10678.14)(559.3511, 3133.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H54 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050023"},{"Metabolite":"PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))","Annotations":"PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)) [ C45 H72 N O8 P, overall=47.60, db=47.60, KEGG ID=C00350, METLIN ID=61013, HMP ID=HMDB09624 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"+","Mass":"785.4984","Retention Time":"0.902","Score":"47.6","KEGG ID":"C00350","MS1 Composite Spectrum":"(786.5067, 11898.76)(803.5267, 1809.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H72 N O8 P","Frequency":"1","HMP ID":"HMDB09624","LMP ID":""},{"Metabolite":"PE(24:0/22:4(7Z,10Z,13Z,16Z)) -14.089","Annotations":"PE(24:0/22:4(7Z,10Z,13Z,16Z)) [ C51 H94 N O8 P, overall=56.40, db=56.40, KEGG ID=C00350, METLIN ID=61120, HMP ID=HMDB09735 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(24:0/22:4(7Z,10Z,13Z,16Z)) -14.089","Ionization mode":"-","Mass":"879.6714","Retention Time":"14.089","Score":"56.4","KEGG ID":"C00350","MS1 Composite Spectrum":"(878.6641, 1728.91)(879.6634, 876.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H94 N O8 P","Frequency":"1","HMP ID":"HMDB09735","LMP ID":""},{"Metabolite":"PE(9:0/9:0)[U] +6.47","Annotations":"PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=69.72, db=69.72, Lipid ID=LMGP02010285, METLIN ID=40682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(9:0/9:0)[U] +6.47","Ionization mode":"+","Mass":"495.2959","Retention Time":"6.47","Score":"69.72","KEGG ID":"","MS1 Composite Spectrum":"(496.3032, 6973.24)(497.3057, 2455.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02010285"},{"Metabolite":"PE(O-16:0/0:0)","Annotations":"PE(O-16:0/0:0) [ C21 H46 N O6 P, overall=41.18, db=41.18, Lipid ID=LMGP02060002, METLIN ID=46716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(O-16:0/0:0)","Ionization mode":"-","Mass":"485.3087","Retention Time":"8.946","Score":"41.18","KEGG ID":"","MS1 Composite Spectrum":"(484.3014, 2093.38)(485.304, 923.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H46 N O6 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02060002"},{"Metabolite":"PE(O-20:0/18:0) -13.74","Annotations":"PE(O-20:0/18:0) [ C43 H88 N O7 P, overall=38.31, db=38.31, Lipid ID=LMGP02020071, METLIN ID=77550 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(O-20:0/18:0) -13.74","Ionization mode":"-","Mass":"807.6322","Retention Time":"13.74","Score":"38.31","KEGG ID":"","MS1 Composite Spectrum":"(806.6249, 2246.08)(807.6249, 1433.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H88 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02020071"},{"Metabolite":"PE(O-20:0/20:3(8Z,11Z,14Z))","Annotations":"PE(O-20:0/20:3(8Z,11Z,14Z)) [ C45 H86 N O7 P, overall=48.37, db=48.37, Lipid ID=LMGP02020082, METLIN ID=77561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(O-20:0/20:3(8Z,11Z,14Z))","Ionization mode":"-","Mass":"783.6198","Retention Time":"0.877","Score":"48.37","KEGG ID":"","MS1 Composite Spectrum":"(782.6126, 3406.69)(783.6041, 1714.8)(784.606, 3439.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H86 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02020082"},{"Metabolite":"PE(P-16:0/16:1(9Z))","Annotations":"PE(P-16:0/16:1(9Z)) [ C37 H72 N O7 P, overall=36.58, db=36.58, Lipid ID=LMGP02030014, METLIN ID=77592 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(P-16:0/16:1(9Z))","Ionization mode":"-","Mass":"673.4993","Retention Time":"0.891","Score":"36.58","KEGG ID":"","MS1 Composite Spectrum":"(672.4944, 3523.55)(718.4935, 1988.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H72 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02030014"},{"Metabolite":"PE(P-16:0/17:2(9Z,12Z))","Annotations":"PE(P-16:0/17:2(9Z,12Z)) [ C38 H72 N O7 P, overall=27.53, db=27.53, Lipid ID=LMGP02030017, METLIN ID=77595 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(P-16:0/17:2(9Z,12Z))","Ionization mode":"-","Mass":"685.5046","Retention Time":"0.889","Score":"27.53","KEGG ID":"","MS1 Composite Spectrum":"(684.4973, 7288.17)(685.4955, 5786.43)(686.4926, 6821.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H72 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02030017"},{"Metabolite":"PE(P-18:0/16:1(9Z))","Annotations":"PE(P-18:0/16:1(9Z)) [ C39 H76 N O7 P, overall=44.98, db=44.98, METLIN ID=62178, HMP ID=HMDB11372 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(P-18:0/16:1(9Z))","Ionization mode":"+","Mass":"701.5315","Retention Time":"12.769","Score":"44.98","KEGG ID":"","MS1 Composite Spectrum":"(702.5388, 4171.71)(703.5407, 1886.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H76 N O7 P","Frequency":"1","HMP ID":"HMDB11372","LMP ID":""},{"Metabolite":"Pelargonyl acetic acid","Annotations":"Pelargonyl acetic acid [ C11 H20 O3, overall=18.00, db=18.00, Lipid ID=LMFA01060034, METLIN ID=35728 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pelargonyl acetic acid","Ionization mode":"+","Mass":"200.1435","Retention Time":"8.356","Score":"18","KEGG ID":"","MS1 Composite Spectrum":"(423.2742, 1738.6)(201.1516, 2075.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060034"},{"Metabolite":"Pencycuron","Annotations":"Pencycuron [ C19 H21 Cl N2 O, overall=60.96, db=60.96, CAS ID=66063-05-6, KEGG ID=C11012, METLIN ID=68771 ]","CAS Number":"66063-05-6","ChEBI ID":"","Compound Name":"Pencycuron","Ionization mode":"+","Mass":"345.161","Retention Time":"1.625","Score":"60.96","KEGG ID":"C11012","MS1 Composite Spectrum":"(346.1683, 3650.37)(347.166, 1814.98)(348.1666, 3963.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pendimethalin +3.811","Annotations":"Pendimethalin [ C13 H19 N3 O4, overall=47.44, db=47.44, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ]","CAS Number":"40487-42-1","ChEBI ID":"","Compound Name":"Pendimethalin +3.811","Ionization mode":"+","Mass":"281.1379","Retention Time":"3.811","Score":"47.44","KEGG ID":"C11019","MS1 Composite Spectrum":"(304.128, 1827.16)(299.1716, 7052.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pendimethalin +4.205","Annotations":"Pendimethalin [ C13 H19 N3 O4, overall=98.29, db=98.29, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ]","CAS Number":"40487-42-1","ChEBI ID":"","Compound Name":"Pendimethalin +4.205","Ionization mode":"+","Mass":"298.1645","Retention Time":"4.205","Score":"98.29","KEGG ID":"C11019","MS1 Composite Spectrum":"(299.1718, 55916.65)(300.1751, 8770.9)(301.1742, 1663.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pendimethalin +6.202","Annotations":"Pendimethalin [ C13 H19 N3 O4, overall=29.41, db=29.41, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ]","CAS Number":"40487-42-1","ChEBI ID":"","Compound Name":"Pendimethalin +6.202","Ionization mode":"+","Mass":"281.1363","Retention Time":"6.202","Score":"29.41","KEGG ID":"C11019","MS1 Composite Spectrum":"(282.1453, 1876.56)(299.1689, 2320.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillamine disulfide","Annotations":"Penicillamine disulfide [ C10 H20 N2 O4 S2, overall=42.56, db=42.56, CAS ID=20902-45-8, METLIN ID=1730 ]","CAS Number":"20902-45-8","ChEBI ID":"","Compound Name":"Penicillamine disulfide","Ionization mode":"+","Mass":"296.0854","Retention Time":"4.427","Score":"42.56","KEGG ID":"","MS1 Composite Spectrum":"(319.0749, 1943.1)(297.0925, 2233.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid +3.266","Annotations":"Penicillic acid [ C8 H10 O4, overall=43.70, db=43.70, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid +3.266","Ionization mode":"+","Mass":"170.0586","Retention Time":"3.266","Score":"43.7","KEGG ID":"C19495","MS1 Composite Spectrum":"(171.065, 1432.75)(188.0926, 4053.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid +3.532","Annotations":"Penicillic acid [ C8 H10 O4, overall=40.21, db=40.21, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid +3.532","Ionization mode":"+","Mass":"74.0388","Retention Time":"3.532","Score":"40.21","KEGG ID":"C19495","MS1 Composite Spectrum":"(97.0285, 1823.1)(171.0664, 2691.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid -3.082","Annotations":"Penicillic acid [ C8 H10 O4, overall=47.55, db=47.55, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid -3.082","Ionization mode":"-","Mass":"216.0633","Retention Time":"3.082","Score":"47.55","KEGG ID":"C19495","MS1 Composite Spectrum":"(431.1195, 1325.61)(215.056, 2332.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid -3.512","Annotations":"Penicillic acid [ C8 H10 O4, overall=47.61, db=47.61, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid -3.512","Ionization mode":"-","Mass":"170.058","Retention Time":"3.512","Score":"47.61","KEGG ID":"C19495","MS1 Composite Spectrum":"(339.1101, 841.69)(169.0506, 2033.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid -3.709","Annotations":"Penicillic acid [ C8 H10 O4, overall=46.89, db=46.89, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid -3.709","Ionization mode":"-","Mass":"170.0583","Retention Time":"3.709","Score":"46.89","KEGG ID":"C19495","MS1 Composite Spectrum":"(339.1097, 697.22)(169.051, 3208.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillin G","Annotations":"Penicillin G [ C16 H18 N2 O4 S, overall=65.76, db=65.76, CAS ID=61-33-6, KEGG ID=C05551, METLIN ID=1735 ]","CAS Number":"61-33-6","ChEBI ID":"","Compound Name":"Penicillin G","Ionization mode":"+","Mass":"334.0992","Retention Time":"4.055","Score":"65.76","KEGG ID":"C05551","MS1 Composite Spectrum":"(335.1065, 6848.09)(336.1104, 1822.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillin O","Annotations":"Penicillin O [ C13 H18 N2 O4 S2, overall=46.33, db=46.33, CAS ID=87-09-2, KEGG ID=C17405, METLIN ID=71669 ]","CAS Number":"87-09-2","ChEBI ID":"","Compound Name":"Penicillin O","Ionization mode":"-","Mass":"376.0727","Retention Time":"4.953","Score":"46.33","KEGG ID":"C17405","MS1 Composite Spectrum":"(375.0654, 4512.5)(376.0694, 968.45)(377.0642, 1583.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pentacarboxyl porphyrinogen III +3.596","Annotations":"Pentacarboxyl porphyrinogen III [ C37 H40 N4 O10, overall=60.91, db=60.91, CAS ID=, METLIN ID=6401, HMP ID=HMDB01957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentacarboxyl porphyrinogen III +3.596","Ionization mode":"+","Mass":"700.2763","Retention Time":"3.596","Score":"60.91","KEGG ID":"","MS1 Composite Spectrum":"(701.2835, 4084.98)(702.2884, 1800.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H40 N4 O10","Frequency":"1","HMP ID":"HMDB01957","LMP ID":""},{"Metabolite":"Pentaglutamyl folate","Annotations":"Pentaglutamyl folate [ C39 H47 N11 O18, overall=37.63, db=37.63, CAS ID=33611-85-7, METLIN ID=58426, HMP ID=HMDB06487 ]","CAS Number":"33611-85-7","ChEBI ID":"","Compound Name":"Pentaglutamyl folate","Ionization mode":"-","Mass":"957.3161","Retention Time":"0.891","Score":"37.63","KEGG ID":"","MS1 Composite Spectrum":"(956.3088, 1906.57)(957.3168, 1619.0)(958.3116, 1840.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H47 N11 O18","Frequency":"1","HMP ID":"HMDB06487","LMP ID":""},{"Metabolite":"Pentahomomethionine","Annotations":"Pentahomomethionine [ C10 H21 N O2 S, overall=47.62, db=47.62, CAS ID=, KEGG ID=C17229, METLIN ID=64511 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentahomomethionine","Ionization mode":"+","Mass":"219.1285","Retention Time":"1.399","Score":"47.62","KEGG ID":"C17229","MS1 Composite Spectrum":"(242.1185, 5144.04)(237.1616, 3706.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Perindopril lactam","Annotations":"Perindopril lactam [ C19 H30 N2 O4, overall=68.17, db=68.17, CAS ID=129970-98-5, METLIN ID=1799 ]","CAS Number":"129970-98-5","ChEBI ID":"","Compound Name":"Perindopril lactam","Ionization mode":"+","Mass":"367.247","Retention Time":"6.134","Score":"68.17","KEGG ID":"","MS1 Composite Spectrum":"(368.2543, 110903.95)(369.2571, 12201.11)(735.5002, 10918.29)(736.5015, 5131.35)(737.5042, 1503.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A +6.492","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=77.56, db=77.56, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A +6.492","Ionization mode":"+","Mass":"322.1893","Retention Time":"6.492","Score":"77.56","KEGG ID":"","MS1 Composite Spectrum":"(345.1787, 4862.32)(323.1965, 14606.61)(324.2008, 3813.21)(325.1993, 1745.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Permethrin","Annotations":"Permethrin [ C21 H20 Cl2 O3, overall=48.48, db=48.48, CAS ID=52645-53-1, KEGG ID=C19864, METLIN ID=1801 ]","CAS Number":"52645-53-1","ChEBI ID":"","Compound Name":"Permethrin","Ionization mode":"-","Mass":"436.0867","Retention Time":"3.669","Score":"48.48","KEGG ID":"C19864","MS1 Composite Spectrum":"(435.0793, 8249.01)(436.0827, 1981.0)(417.0712, 744.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 Cl2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Permethrin -4.486","Annotations":"Permethrin [ C21 H20 Cl2 O3, overall=43.15, db=43.15, CAS ID=52645-53-1, KEGG ID=C19864, METLIN ID=1801 ]","CAS Number":"52645-53-1","ChEBI ID":"","Compound Name":"Permethrin -4.486","Ionization mode":"-","Mass":"436.0864","Retention Time":"4.486","Score":"43.15","KEGG ID":"C19864","MS1 Composite Spectrum":"(435.0792, 3038.42)(436.0844, 817.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 Cl2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Petalopurpurenol","Annotations":"Petalopurpurenol [ C25 H24 O7, overall=79.68, db=79.68, Lipid ID=LMPK12112298, METLIN ID=50714 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Petalopurpurenol","Ionization mode":"-","Mass":"436.1515","Retention Time":"7.355","Score":"79.68","KEGG ID":"","MS1 Composite Spectrum":"(435.1442, 3827.0)(436.1485, 944.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112298"},{"Metabolite":"Petasitenine +1.193","Annotations":"Petasitenine [ C19 H27 N O7, overall=62.24, db=62.24, CAS ID=60102-37-6, KEGG ID=C10359, METLIN ID=68275 ]","CAS Number":"60102-37-6","ChEBI ID":"","Compound Name":"Petasitenine +1.193","Ionization mode":"+","Mass":"403.159","Retention Time":"1.193","Score":"62.24","KEGG ID":"C10359","MS1 Composite Spectrum":"(404.1662, 7366.91)(405.1718, 1854.32)(406.1763, 1577.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H27 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PF-622 +5.645","Annotations":"PF-622 [ C21 H22 N4 O, overall=82.78, db=82.78, CAS ID=898235-65-9, METLIN ID=64709 ]","CAS Number":"898235-65-9","ChEBI ID":"","Compound Name":"PF-622 +5.645","Ionization mode":"+","Mass":"346.1784","Retention Time":"5.645","Score":"82.78","KEGG ID":"","MS1 Composite Spectrum":"(369.1675, 9682.12)(370.1711, 2443.54)(347.1857, 17625.46)(348.1889, 4242.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PG(12:0/19:0)","Annotations":"PG(12:0/19:0) [ C37 H73 O10 P, overall=40.44, db=40.44, Lipid ID=LMGP04010057, METLIN ID=78882 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(12:0/19:0)","Ionization mode":"-","Mass":"708.4928","Retention Time":"0.892","Score":"40.44","KEGG ID":"","MS1 Composite Spectrum":"(707.4855, 5231.59)(708.4851, 4144.9)(709.4851, 3016.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H73 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010057"},{"Metabolite":"PG(13:0/0:0)","Annotations":"PG(13:0/0:0) [ C19 H39 O9 P, overall=63.03, db=63.03, Lipid ID=LMGP04050007, METLIN ID=46732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(13:0/0:0)","Ionization mode":"-","Mass":"488.237","Retention Time":"8.125","Score":"63.03","KEGG ID":"","MS1 Composite Spectrum":"(487.2297, 3941.46)(488.2334, 1287.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04050007"},{"Metabolite":"PG(13:0/22:0)","Annotations":"PG(13:0/22:0) [ C41 H81 O10 P, overall=57.48, db=57.48, Lipid ID=LMGP04010088, METLIN ID=78913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(13:0/22:0)","Ionization mode":"+","Mass":"764.5583","Retention Time":"9.728","Score":"57.48","KEGG ID":"","MS1 Composite Spectrum":"(765.5655, 4824.0)(766.5707, 2602.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H81 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010088"},{"Metabolite":"PG(14:0/0:0)","Annotations":"PG(14:0/0:0) [ C20 H41 O9 P, overall=92.87, db=92.87, Lipid ID=LMGP04050012, METLIN ID=80000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(14:0/0:0)","Ionization mode":"-","Mass":"502.2529","Retention Time":"6.807","Score":"92.87","KEGG ID":"","MS1 Composite Spectrum":"(1003.4977, 966.35)(501.2457, 12128.95)(502.249, 3227.97)(503.2544, 841.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04050012"},{"Metabolite":"PG(14:0/0:0) -6.902","Annotations":"PG(14:0/0:0) [ C20 H41 O9 P, overall=92.49, db=92.49, Lipid ID=LMGP04050012, METLIN ID=80000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(14:0/0:0) -6.902","Ionization mode":"-","Mass":"502.2529","Retention Time":"6.902","Score":"92.49","KEGG ID":"","MS1 Composite Spectrum":"(1003.5007, 3267.44)(1004.5038, 2174.3)(1005.5015, 884.85)(501.2455, 20471.31)(502.2485, 5436.17)(503.2524, 1195.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04050012"},{"Metabolite":"PG(14:0/0:0) -7.287","Annotations":"PG(14:0/0:0) [ C20 H41 O9 P, overall=86.79, db=86.79, Lipid ID=LMGP04050012, METLIN ID=80000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(14:0/0:0) -7.287","Ionization mode":"-","Mass":"502.2528","Retention Time":"7.287","Score":"86.79","KEGG ID":"","MS1 Composite Spectrum":"(1003.5009, 1196.7)(1004.5006, 819.53)(501.2454, 13853.6)(502.2482, 4094.36)(503.2512, 1046.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04050012"},{"Metabolite":"PG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))","Annotations":"PG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) [ C45 H77 O10 P, overall=63.20, db=63.20, Lipid ID=LMGP04010306, METLIN ID=79131 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))","Ionization mode":"-","Mass":"854.5295","Retention Time":"7.76","Score":"63.2","KEGG ID":"","MS1 Composite Spectrum":"(853.5223, 1949.0)(854.5257, 944.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H77 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010306"},{"Metabolite":"PG(18:2(9Z,12Z)/0:0) -9.057","Annotations":"PG(18:2(9Z,12Z)/0:0) [ C24 H45 O9 P, overall=72.99, db=72.99, Lipid ID=LMGP04050014, METLIN ID=80002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(18:2(9Z,12Z)/0:0) -9.057","Ionization mode":"-","Mass":"554.2852","Retention Time":"9.057","Score":"72.99","KEGG ID":"","MS1 Composite Spectrum":"(553.2779, 3308.4)(554.282, 1113.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H45 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04050014"},{"Metabolite":"PG(19:1(9Z)/0:0)","Annotations":"PG(19:1(9Z)/0:0) [ C25 H49 O9 P, overall=56.29, db=56.29, Lipid ID=LMGP04050022, METLIN ID=80010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(19:1(9Z)/0:0)","Ionization mode":"+","Mass":"524.3092","Retention Time":"6.888","Score":"56.29","KEGG ID":"","MS1 Composite Spectrum":"(525.3165, 6232.16)(526.3273, 2550.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H49 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04050022"},{"Metabolite":"PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C48 H79 O10 P, overall=59.62, db=59.62, Lipid ID=LMGP04010588, METLIN ID=79413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"846.5423","Retention Time":"9.358","Score":"59.62","KEGG ID":"","MS1 Composite Spectrum":"(847.5496, 3830.98)(848.5497, 2126.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H79 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010588"},{"Metabolite":"PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +9.906","Annotations":"PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C48 H79 O10 P, overall=64.33, db=64.33, Lipid ID=LMGP04010588, METLIN ID=79413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +9.906","Ionization mode":"+","Mass":"846.5421","Retention Time":"9.906","Score":"64.33","KEGG ID":"","MS1 Composite Spectrum":"(829.5408, 2872.6)(847.5488, 6975.44)(848.5513, 3506.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H79 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010588"},{"Metabolite":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)","Annotations":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) [ C46 H81 O10 P, overall=35.49, db=35.49, Lipid ID=LMGP04010666, METLIN ID=79491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)","Ionization mode":"+","Mass":"824.5602","Retention Time":"7.785","Score":"35.49","KEGG ID":"","MS1 Composite Spectrum":"(807.5568, 1581.89)(825.5676, 2189.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H81 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010666"},{"Metabolite":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.077","Annotations":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) [ C46 H81 O10 P, overall=48.61, db=48.61, Lipid ID=LMGP04010666, METLIN ID=79491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.077","Ionization mode":"+","Mass":"824.5618","Retention Time":"9.077","Score":"48.61","KEGG ID":"","MS1 Composite Spectrum":"(847.5519, 2732.36)(848.553, 1665.72)(825.5683, 3352.0)(826.5699, 1999.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H81 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010666"},{"Metabolite":"PG(O-18:0/17:0)","Annotations":"PG(O-18:0/17:0) [ C41 H83 O9 P, overall=39.99, db=39.99, Lipid ID=LMGP04020024, METLIN ID=79835 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-18:0/17:0)","Ionization mode":"+","Mass":"750.5756","Retention Time":"0.902","Score":"39.99","KEGG ID":"","MS1 Composite Spectrum":"(773.5641, 5257.78)(768.6105, 4886.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H83 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04020024"},{"Metabolite":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C44 H79 O9 P, overall=59.53, db=59.53, Lipid ID=LMGP04020085, METLIN ID=79896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"-","Mass":"860.5801","Retention Time":"7.765","Score":"59.53","KEGG ID":"","MS1 Composite Spectrum":"(859.5726, 1049.39)(841.5624, 1868.34)(842.5661, 811.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H79 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04020085"},{"Metabolite":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.056","Annotations":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C44 H79 O9 P, overall=47.58, db=47.58, Lipid ID=LMGP04020085, METLIN ID=79896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.056","Ionization mode":"-","Mass":"860.5817","Retention Time":"9.056","Score":"47.58","KEGG ID":"","MS1 Composite Spectrum":"(859.5729, 1858.07)(860.5758, 1193.64)(841.5648, 2930.64)(842.5665, 1388.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H79 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04020085"},{"Metabolite":"PGE3 1,15-lactone","Annotations":"PGE3 1,15-lactone [ C20 H28 O4, overall=63.81, db=63.81, Lipid ID=LMFA03010199, METLIN ID=45954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGE3 1,15-lactone","Ionization mode":"+","Mass":"354.1799","Retention Time":"4.511","Score":"63.81","KEGG ID":"","MS1 Composite Spectrum":"(355.1871, 4765.33)(356.1925, 1626.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010199"},{"Metabolite":"PGI2-EA","Annotations":"PGI2-EA [ C22 H37 N O5, overall=67.23, db=67.23, Lipid ID=LMFA03010218, METLIN ID=74983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGI2-EA","Ionization mode":"-","Mass":"455.287","Retention Time":"9.235","Score":"67.23","KEGG ID":"","MS1 Composite Spectrum":"(454.2797, 3827.04)(455.2808, 1142.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H37 N O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010218"},{"Metabolite":"Phaclofen","Annotations":"Phaclofen [ C9 H13 Cl N O3 P, overall=48.25, db=48.25, CAS ID=114012-12-3, METLIN ID=374 ]","CAS Number":"114012-12-3","ChEBI ID":"","Compound Name":"Phaclofen","Ionization mode":"-","Mass":"249.0322","Retention Time":"1.607","Score":"48.25","KEGG ID":"","MS1 Composite Spectrum":"(248.0249, 7024.59)(249.0328, 1165.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N O3 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phaseolic acid","Annotations":"Phaseolic acid [ C13 H12 O8, overall=57.28, db=57.28, CAS ID=53755-04-7, KEGG ID=C10483, METLIN ID=68356 ]","CAS Number":"53755-04-7","ChEBI ID":"","Compound Name":"Phaseolic acid","Ionization mode":"+","Mass":"313.0791","Retention Time":"1.392","Score":"57.28","KEGG ID":"C10483","MS1 Composite Spectrum":"(314.0863, 4948.84)(315.0884, 1538.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Arg Ala","Annotations":"Phe Arg Ala [ C18 H28 N6 O4, overall=77.68, db=77.68, METLIN ID=22861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Arg Ala","Ionization mode":"+","Mass":"392.2173","Retention Time":"3.964","Score":"77.68","KEGG ID":"","MS1 Composite Spectrum":"(393.2246, 8981.08)(394.2255, 2343.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Cys +4.014","Annotations":"Phe Cys [ C12 H16 N2 O3 S, overall=93.84, db=93.84, METLIN ID=24017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Cys +4.014","Ionization mode":"+","Mass":"285.1148","Retention Time":"4.014","Score":"93.84","KEGG ID":"","MS1 Composite Spectrum":"(286.122, 28463.43)(287.1259, 4223.51)(288.1232, 2218.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Cys +4.12","Annotations":"Phe Cys [ C12 H16 N2 O3 S, overall=74.18, db=74.18, METLIN ID=24017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Cys +4.12","Ionization mode":"+","Mass":"285.1145","Retention Time":"4.12","Score":"74.18","KEGG ID":"","MS1 Composite Spectrum":"(286.1218, 23006.75)(287.1231, 3483.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Gln Gly","Annotations":"Phe Gln Gly [ C16 H22 N4 O5, overall=68.89, db=68.89, METLIN ID=21443 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Gln Gly","Ionization mode":"+","Mass":"367.1851","Retention Time":"1.389","Score":"68.89","KEGG ID":"","MS1 Composite Spectrum":"(368.1924, 4498.77)(369.1952, 1711.84)(370.1998, 2623.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Glu Glu","Annotations":"Phe Glu Glu [ C19 H25 N3 O8, overall=64.44, db=64.44, METLIN ID=18708 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Glu Glu","Ionization mode":"+","Mass":"220.095","Retention Time":"3.259","Score":"64.44","KEGG ID":"","MS1 Composite Spectrum":"(221.1029, 3237.75)(441.1965, 6668.39)(442.2003, 2217.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Gly Lys","Annotations":"Phe Gly Lys [ C17 H26 N4 O4, overall=33.52, db=33.52, METLIN ID=15984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Gly Lys","Ionization mode":"+","Mass":"350.195","Retention Time":"3.298","Score":"33.52","KEGG ID":"","MS1 Composite Spectrum":"(351.2022, 3226.56)(352.1995, 1931.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe His Arg","Annotations":"Phe His Arg [ C21 H30 N8 O4, overall=62.70, db=62.70, METLIN ID=15776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe His Arg","Ionization mode":"+","Mass":"458.237","Retention Time":"10.139","Score":"62.7","KEGG ID":"","MS1 Composite Spectrum":"(459.2443, 12298.56)(460.2607, 3978.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 N8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe His Asp","Annotations":"Phe His Asp [ C19 H23 N5 O6, overall=47.24, db=47.24, METLIN ID=20877 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe His Asp","Ionization mode":"+","Mass":"395.18","Retention Time":"3.981","Score":"47.24","KEGG ID":"","MS1 Composite Spectrum":"(418.1725, 2252.03)(396.1884, 2083.66)(413.2101, 2028.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Leu Glu","Annotations":"Phe Leu Glu [ C20 H29 N3 O6, overall=63.43, db=63.43, METLIN ID=16696 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Leu Glu","Ionization mode":"+","Mass":"424.232","Retention Time":"4.672","Score":"63.43","KEGG ID":"","MS1 Composite Spectrum":"(425.2393, 4914.43)(426.2423, 1964.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Met Pro","Annotations":"Phe Met Pro [ C19 H27 N3 O4 S, overall=47.61, db=47.61, METLIN ID=15725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Met Pro","Ionization mode":"+","Mass":"393.1718","Retention Time":"1.63","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(416.1615, 4829.76)(394.1775, 1807.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H27 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe Cys","Annotations":"Phe Phe Cys [ C21 H25 N3 O4 S, overall=27.11, db=27.11, METLIN ID=18163 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Cys","Ionization mode":"+","Mass":"415.1595","Retention Time":"1.404","Score":"27.11","KEGG ID":"","MS1 Composite Spectrum":"(416.1671, 4127.02)(433.1918, 1689.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe Thr","Annotations":"Phe Phe Thr [ C22 H27 N3 O5, overall=72.71, db=72.71, METLIN ID=21351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Thr","Ionization mode":"+","Mass":"430.2211","Retention Time":"4.694","Score":"72.71","KEGG ID":"","MS1 Composite Spectrum":"(431.2283, 3806.78)(432.2317, 1282.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Pro Ile +5.447","Annotations":"Phe Pro Ile [ C20 H29 N3 O4, overall=73.67, db=73.67, METLIN ID=22192 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Pro Ile +5.447","Ionization mode":"+","Mass":"375.2157","Retention Time":"5.447","Score":"73.67","KEGG ID":"","MS1 Composite Spectrum":"(376.223, 5080.37)(377.2281, 1479.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Pro Ser","Annotations":"Phe Pro Ser [ C17 H23 N3 O5, overall=59.41, db=59.41, METLIN ID=19465 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Pro Ser","Ionization mode":"+","Mass":"371.1444","Retention Time":"4.704","Score":"59.41","KEGG ID":"","MS1 Composite Spectrum":"(372.1517, 3419.13)(373.1562, 1207.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Ser","Annotations":"Phe Ser [ C12 H16 N2 O4, overall=42.96, db=42.96, METLIN ID=23673 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Ser","Ionization mode":"+","Mass":"252.1117","Retention Time":"3.664","Score":"42.96","KEGG ID":"","MS1 Composite Spectrum":"(253.119, 5992.75)(254.1147, 2392.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Thr +1.149","Annotations":"Phe Thr [ C13 H18 N2 O4, overall=83.17, db=83.17, METLIN ID=23662 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Thr +1.149","Ionization mode":"+","Mass":"266.1267","Retention Time":"1.149","Score":"83.17","KEGG ID":"","MS1 Composite Spectrum":"(267.134, 11777.63)(268.1368, 2193.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Thr +3.352","Annotations":"Phe Thr [ C13 H18 N2 O4, overall=47.86, db=47.86, METLIN ID=23662 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Thr +3.352","Ionization mode":"+","Mass":"266.1299","Retention Time":"3.352","Score":"47.86","KEGG ID":"","MS1 Composite Spectrum":"(267.1372, 5805.66)(268.1326, 2813.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Thr His","Annotations":"Phe Thr His [ C19 H25 N5 O5, overall=65.72, db=65.72, METLIN ID=17847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Thr His","Ionization mode":"+","Mass":"420.213","Retention Time":"6.088","Score":"65.72","KEGG ID":"","MS1 Composite Spectrum":"(421.2203, 7656.66)(422.2233, 2688.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Trp Phe","Annotations":"Phe Trp Phe [ C29 H30 N4 O4, overall=71.07, db=71.07, METLIN ID=19174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Trp Phe","Ionization mode":"-","Mass":"558.2483","Retention Time":"6.904","Score":"71.07","KEGG ID":"","MS1 Composite Spectrum":"(557.241, 2645.78)(558.2442, 1099.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Val Lys","Annotations":"Phe Val Lys [ C20 H32 N4 O4, overall=80.98, db=80.98, METLIN ID=21377 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Val Lys","Ionization mode":"+","Mass":"392.2422","Retention Time":"3.529","Score":"80.98","KEGG ID":"","MS1 Composite Spectrum":"(393.2495, 9278.08)(394.2519, 2491.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenazepam","Annotations":"Phenazepam [ C15 H10 Br Cl N2 O, overall=70.99, db=70.99, CAS ID=51753-57-2, METLIN ID=64905 ]","CAS Number":"51753-57-2","ChEBI ID":"","Compound Name":"Phenazepam","Ionization mode":"+","Mass":"364.9933","Retention Time":"0.842","Score":"70.99","KEGG ID":"","MS1 Composite Spectrum":"(366.0006, 2491.7)(367.003, 1427.26)(367.9982, 1591.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H10 Br Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenethylamine glucuronide","Annotations":"Phenethylamine glucuronide [ C14 H19 N O6, overall=42.60, db=42.60, KEGG ID=C03033, METLIN ID=61646, HMP ID=HMDB10323 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phenethylamine glucuronide","Ionization mode":"+","Mass":"332.159","Retention Time":"1.632","Score":"42.6","KEGG ID":"C03033","MS1 Composite Spectrum":"(315.1562, 12276.58)(316.1473, 5193.95)(317.1587, 2456.82)(333.1642, 2378.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O6","Frequency":"1","HMP ID":"HMDB10323","LMP ID":""},{"Metabolite":"Phenisopham","Annotations":"Phenisopham [ C19 H22 N2 O4, overall=57.46, db=57.46, CAS ID=57375-63-0, KEGG ID=C19061, METLIN ID=72809 ]","CAS Number":"57375-63-0","ChEBI ID":"","Compound Name":"Phenisopham","Ionization mode":"-","Mass":"402.1793","Retention Time":"6.481","Score":"57.46","KEGG ID":"C19061","MS1 Composite Spectrum":"(401.172, 8324.43)(402.1751, 1591.82)(403.1702, 2449.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenisopham -6.694","Annotations":"Phenisopham [ C19 H22 N2 O4, overall=27.72, db=27.72, CAS ID=57375-63-0, KEGG ID=C19061, METLIN ID=72809 ]","CAS Number":"57375-63-0","ChEBI ID":"","Compound Name":"Phenisopham -6.694","Ionization mode":"-","Mass":"342.1544","Retention Time":"6.694","Score":"27.72","KEGG ID":"C19061","MS1 Composite Spectrum":"(341.1478, 1823.6)(387.1511, 948.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenkapton +0.877","Annotations":"Phenkapton [ C11 H15 Cl2 O2 P S3, overall=59.25, db=59.25, CAS ID=2275-14-1, KEGG ID=C19010, METLIN ID=72761 ]","CAS Number":"2275-14-1","ChEBI ID":"","Compound Name":"Phenkapton +0.877","Ionization mode":"+","Mass":"353.9529","Retention Time":"0.877","Score":"59.25","KEGG ID":"C19010","MS1 Composite Spectrum":"(376.9422, 47454.52)(377.9456, 3474.32)(730.8902, 3280.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 Cl2 O2 P S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenmedipham +5.368","Annotations":"Phenmedipham [ C16 H16 N2 O4, overall=75.67, db=75.67, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ]","CAS Number":"13684-63-4","ChEBI ID":"","Compound Name":"Phenmedipham +5.368","Ionization mode":"+","Mass":"300.1118","Retention Time":"5.368","Score":"75.67","KEGG ID":"C18420","MS1 Composite Spectrum":"(323.101, 8032.17)(301.1191, 20473.81)(302.1243, 4178.4)(318.1453, 6477.22)(319.1505, 1379.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenolsulfonphthalein","Annotations":"Phenolsulfonphthalein [ C19 H14 O5 S, overall=69.95, db=69.95, CAS ID=143-74-8, KEGG ID=C12600, METLIN ID=69460 ]","CAS Number":"143-74-8","ChEBI ID":"","Compound Name":"Phenolsulfonphthalein","Ionization mode":"-","Mass":"354.0554","Retention Time":"6.188","Score":"69.95","KEGG ID":"C12600","MS1 Composite Spectrum":"(353.0481, 3237.48)(354.052, 805.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H14 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate","Annotations":"Phenyl acetate [ C8 H8 O2, overall=47.47, db=47.47, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate","Ionization mode":"+","Mass":"136.0521","Retention Time":"1.089","Score":"47.47","KEGG ID":"C00548","MS1 Composite Spectrum":"(154.0861, 2963.67)(273.1103, 1023.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate +1.665","Annotations":"Phenyl acetate [ C8 H8 O2, overall=84.56, db=84.56, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate +1.665","Ionization mode":"+","Mass":"136.0527","Retention Time":"1.665","Score":"84.56","KEGG ID":"C00548","MS1 Composite Spectrum":"(137.0599, 17111.43)(138.0632, 1694.61)(154.0866, 21611.22)(155.0893, 2546.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate +1.678","Annotations":"Phenyl acetate [ C8 H8 O2, overall=22.46, db=22.46, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate +1.678","Ionization mode":"+","Mass":"119.0289","Retention Time":"1.678","Score":"22.46","KEGG ID":"C00548","MS1 Composite Spectrum":"(137.0621, 2445.58)(256.0941, 1421.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate +1.687","Annotations":"Phenyl acetate [ C8 H8 O2, overall=81.00, db=81.00, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate +1.687","Ionization mode":"+","Mass":"136.0526","Retention Time":"1.687","Score":"81","KEGG ID":"C00548","MS1 Composite Spectrum":"(137.0599, 19210.51)(138.0622, 2389.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate -3.519","Annotations":"Phenyl acetate [ C8 H8 O2, overall=46.39, db=46.39, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate -3.519","Ionization mode":"-","Mass":"136.052","Retention Time":"3.519","Score":"46.39","KEGG ID":"C00548","MS1 Composite Spectrum":"(331.1155, 999.34)(135.0456, 1574.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl beta-D-glucopyranoside","Annotations":"Phenyl beta-D-glucopyranoside [ C12 H16 O6, overall=43.81, db=43.81, CAS ID=1464-44-4, KEGG ID=C11611, METLIN ID=69132 ]","CAS Number":"1464-44-4","ChEBI ID":"","Compound Name":"Phenyl beta-D-glucopyranoside","Ionization mode":"+","Mass":"256.0952","Retention Time":"4.179","Score":"43.81","KEGG ID":"C11611","MS1 Composite Spectrum":"(279.0849, 3121.74)(257.1014, 1394.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl beta-D-glucopyranoside +4.015","Annotations":"Phenyl beta-D-glucopyranoside [ C12 H16 O6, overall=61.03, db=61.03, CAS ID=1464-44-4, KEGG ID=C11611, METLIN ID=69132 ]","CAS Number":"1464-44-4","ChEBI ID":"","Compound Name":"Phenyl beta-D-glucopyranoside +4.015","Ionization mode":"+","Mass":"256.0953","Retention Time":"4.015","Score":"61.03","KEGG ID":"C11611","MS1 Composite Spectrum":"(257.1023, 1998.38)(274.1292, 8340.42)(275.134, 1786.77)(276.1383, 1179.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide +1.32","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=25.56, db=25.56, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide +1.32","Ionization mode":"+","Mass":"270.0759","Retention Time":"1.32","Score":"25.56","KEGG ID":"","MS1 Composite Spectrum":"(271.084, 2626.1)(288.1089, 2576.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide -3.183","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=76.40, db=76.40, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide -3.183","Ionization mode":"-","Mass":"288.0839","Retention Time":"3.183","Score":"76.4","KEGG ID":"","MS1 Composite Spectrum":"(287.0764, 1007.67)(269.0661, 7031.32)(270.0709, 1297.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide -3.744","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=46.75, db=46.75, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide -3.744","Ionization mode":"-","Mass":"270.0736","Retention Time":"3.744","Score":"46.75","KEGG ID":"","MS1 Composite Spectrum":"(269.0662, 1565.8)(251.0563, 1039.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide -4.051","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=72.90, db=72.90, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide -4.051","Ionization mode":"-","Mass":"270.0735","Retention Time":"4.051","Score":"72.9","KEGG ID":"","MS1 Composite Spectrum":"(269.0662, 3572.82)(270.0714, 703.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylacetothiohydroximate","Annotations":"Phenylacetothiohydroximate [ C8 H9 N O S, overall=75.79, db=75.79, CAS ID=, KEGG ID=C03719, METLIN ID=64521 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phenylacetothiohydroximate","Ionization mode":"-","Mass":"213.0453","Retention Time":"3.925","Score":"75.79","KEGG ID":"C03719","MS1 Composite Spectrum":"(212.038, 7152.84)(213.0413, 746.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylacetylglycine dimethylamide +1.283","Annotations":"Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=46.51, db=46.51, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ]","CAS Number":"6/5/3738","ChEBI ID":"","Compound Name":"Phenylacetylglycine dimethylamide +1.283","Ionization mode":"+","Mass":"220.1218","Retention Time":"1.283","Score":"46.51","KEGG ID":"C12958","MS1 Composite Spectrum":"(243.1127, 2203.22)(238.1555, 19539.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyltoloxamine","Annotations":"Phenyltoloxamine [ C17 H21 N O, overall=78.16, db=78.16, CAS ID=, METLIN ID=43309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phenyltoloxamine","Ionization mode":"+","Mass":"255.163","Retention Time":"7.362","Score":"78.16","KEGG ID":"","MS1 Composite Spectrum":"(256.1703, 18837.5)(257.1744, 4411.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe-Trp-OH","Annotations":"Phe-Trp-OH [ C25 H21 N3 O6, overall=75.57, db=75.57, METLIN ID=65035 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe-Trp-OH","Ionization mode":"-","Mass":"505.1496","Retention Time":"4.433","Score":"75.57","KEGG ID":"","MS1 Composite Spectrum":"(504.1423, 4011.44)(505.1458, 1245.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H21 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe-Trp-OH -4.461","Annotations":"Phe-Trp-OH [ C25 H21 N3 O6, overall=70.67, db=70.67, METLIN ID=65035 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe-Trp-OH -4.461","Ionization mode":"-","Mass":"505.1489","Retention Time":"4.461","Score":"70.67","KEGG ID":"","MS1 Composite Spectrum":"(504.1417, 3875.17)(505.1474, 1254.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H21 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phosphamidon","Annotations":"Phosphamidon [ C10 H19 Cl N O5 P, overall=39.78, db=39.78, CAS ID=13171-21-6, KEGG ID=C18689, METLIN ID=72468 ]","CAS Number":"13171-21-6","ChEBI ID":"","Compound Name":"Phosphamidon","Ionization mode":"+","Mass":"299.0676","Retention Time":"4.451","Score":"39.78","KEGG ID":"C18689","MS1 Composite Spectrum":"(322.0566, 3056.57)(317.1018, 2201.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 Cl N O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phosphodimethylethanolamine +1.6","Annotations":"Phosphodimethylethanolamine [ C4 H12 N O4 P, overall=44.07, db=44.07, CAS ID=, KEGG ID=C13482, METLIN ID=63348 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phosphodimethylethanolamine +1.6","Ionization mode":"+","Mass":"169.0496","Retention Time":"1.6","Score":"44.07","KEGG ID":"C13482","MS1 Composite Spectrum":"(170.0563, 1527.73)(187.0834, 16229.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H12 N O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phospho-L-serine","Annotations":"Phospho-L-serine [ C3 H8 N O6 P, overall=29.50, db=29.50, CAS ID=407-41-0, KEGG ID=C01005, METLIN ID=297 ]","CAS Number":"407-41-0","ChEBI ID":"","Compound Name":"Phospho-L-serine","Ionization mode":"+","Mass":"185.0108","Retention Time":"0.939","Score":"29.5","KEGG ID":"C01005","MS1 Composite Spectrum":"(207.9994, 2181.19)(186.0183, 4263.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 N O6 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxymeperidine","Annotations":"p-Hydroxymeperidine [ C15 H21 N O3, overall=56.64, db=56.64, CAS ID=4220-06-8, METLIN ID=1131 ]","CAS Number":"6/8/4220","ChEBI ID":"","Compound Name":"p-Hydroxymeperidine","Ionization mode":"+","Mass":"285.133","Retention Time":"3.353","Score":"56.64","KEGG ID":"","MS1 Composite Spectrum":"(286.1402, 12636.34)(287.1483, 3827.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxynorpropoxyphene","Annotations":"p-Hydroxynorpropoxyphene [ C21 H27 N O3, overall=65.84, db=65.84, CAS ID=43117-33-5, METLIN ID=2163 ]","CAS Number":"43117-33-5","ChEBI ID":"","Compound Name":"p-Hydroxynorpropoxyphene","Ionization mode":"-","Mass":"387.202","Retention Time":"11.979","Score":"65.84","KEGG ID":"","MS1 Composite Spectrum":"(386.1948, 2746.78)(387.1989, 767.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate","Annotations":"p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=69.88, db=69.88, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxyphenylacetothiohydroximate","Ionization mode":"-","Mass":"183.0352","Retention Time":"3.896","Score":"69.88","KEGG ID":"C17239","MS1 Composite Spectrum":"(182.0279, 5163.68)(183.0322, 768.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate -4.043","Annotations":"p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=70.75, db=70.75, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxyphenylacetothiohydroximate -4.043","Ionization mode":"-","Mass":"183.0354","Retention Time":"4.043","Score":"70.75","KEGG ID":"C17239","MS1 Composite Spectrum":"(182.0281, 5334.75)(183.0305, 868.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate -4.149","Annotations":"p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=76.83, db=76.83, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxyphenylacetothiohydroximate -4.149","Ionization mode":"-","Mass":"183.0353","Retention Time":"4.149","Score":"76.83","KEGG ID":"C17239","MS1 Composite Spectrum":"(182.028, 12028.1)(183.0308, 1513.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate -5.001","Annotations":"p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=77.14, db=77.14, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxyphenylacetothiohydroximate -5.001","Ionization mode":"-","Mass":"183.0353","Retention Time":"5.001","Score":"77.14","KEGG ID":"C17239","MS1 Composite Spectrum":"(182.028, 6075.78)(183.0306, 740.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate -6.896","Annotations":"p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=58.87, db=58.87, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxyphenylacetothiohydroximate -6.896","Ionization mode":"-","Mass":"183.0352","Retention Time":"6.896","Score":"58.87","KEGG ID":"C17239","MS1 Composite Spectrum":"(182.0279, 2874.29)(183.0299, 743.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenytoin glucuronide","Annotations":"p-Hydroxyphenytoin glucuronide [ C21 H20 N2 O9, overall=81.11, db=81.11, CAS ID=53819-79-7, METLIN ID=1851 ]","CAS Number":"53819-79-7","ChEBI ID":"","Compound Name":"p-Hydroxyphenytoin glucuronide","Ionization mode":"+","Mass":"461.1439","Retention Time":"3.3","Score":"81.11","KEGG ID":"","MS1 Composite Spectrum":"(462.1512, 8074.45)(463.1539, 1989.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxytriamterene +3.073","Annotations":"p-Hydroxytriamterene [ C12 H11 N7 O, overall=19.29, db=19.29, CAS ID=1226-52-4, METLIN ID=2909 ]","CAS Number":"1226-52-4","ChEBI ID":"","Compound Name":"p-Hydroxytriamterene +3.073","Ionization mode":"+","Mass":"269.1001","Retention Time":"3.073","Score":"19.29","KEGG ID":"","MS1 Composite Spectrum":"(270.1106, 1796.9)(287.133, 3646.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N7 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phyllalbine +4.173","Annotations":"Phyllalbine [ C16 H21 N O4, overall=59.75, db=59.75, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ]","CAS Number":"4540-25-4","ChEBI ID":"","Compound Name":"Phyllalbine +4.173","Ionization mode":"+","Mass":"291.1474","Retention Time":"4.173","Score":"59.75","KEGG ID":"C10863","MS1 Composite Spectrum":"(292.1546, 7974.51)(293.1532, 2232.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Physoperuvine +3.168","Annotations":"Physoperuvine [ C8 H15 N O, overall=81.19, db=81.19, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ]","CAS Number":"60723-27-5","ChEBI ID":"","Compound Name":"Physoperuvine +3.168","Ionization mode":"+","Mass":"141.1156","Retention Time":"3.168","Score":"81.19","KEGG ID":"C10864","MS1 Composite Spectrum":"(142.1215, 2650.32)(159.1497, 16466.82)(160.1514, 2077.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Physoperuvine +3.608","Annotations":"Physoperuvine [ C8 H15 N O, overall=47.57, db=47.57, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ]","CAS Number":"60723-27-5","ChEBI ID":"","Compound Name":"Physoperuvine +3.608","Ionization mode":"+","Mass":"141.115","Retention Time":"3.608","Score":"47.57","KEGG ID":"C10864","MS1 Composite Spectrum":"(142.1218, 1604.38)(159.1491, 2498.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Physoperuvine +3.689","Annotations":"Physoperuvine [ C8 H15 N O, overall=46.60, db=46.60, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ]","CAS Number":"60723-27-5","ChEBI ID":"","Compound Name":"Physoperuvine +3.689","Ionization mode":"+","Mass":"141.1157","Retention Time":"3.689","Score":"46.6","KEGG ID":"C10864","MS1 Composite Spectrum":"(142.1224, 1540.02)(159.1496, 4816.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phytolaccoside B","Annotations":"Phytolaccoside B [ C36 H56 O11, overall=44.94, db=44.94, CAS ID=60820-94-2, KEGG ID=C08968, METLIN ID=67313 ]","CAS Number":"60820-94-2","ChEBI ID":"","Compound Name":"Phytolaccoside B","Ionization mode":"-","Mass":"710.3928","Retention Time":"5.43","Score":"44.94","KEGG ID":"C08968","MS1 Composite Spectrum":"(709.3856, 4179.74)(710.3886, 1606.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H56 O11","Frequency":"1","HMP ID":"","LMP 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ID":"","Compound Name":"PI(13:0/21:0) +7.207","Ionization mode":"+","Mass":"838.5567","Retention Time":"7.207","Score":"82.06","KEGG ID":"","MS1 Composite Spectrum":"(839.5639, 10806.79)(840.5692, 7045.06)(841.5699, 2006.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"PI(13:0/21:0) -8.196","Annotations":"PI(13:0/21:0) [ C43 H83 O13 P, overall=60.48, db=60.48, Lipid ID=LMGP06010904, METLIN ID=80926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(13:0/21:0) -8.196","Ionization mode":"-","Mass":"838.5562","Retention Time":"8.196","Score":"60.48","KEGG ID":"","MS1 Composite Spectrum":"(837.549, 2483.47)(838.553, 1555.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"PI(14:1(9Z)/14:1(9Z))","Annotations":"PI(14:1(9Z)/14:1(9Z)) [ C37 H67 O13 P, overall=68.37, db=68.37, Lipid ID=LMGP06010891, METLIN ID=80913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(14:1(9Z)/14:1(9Z))","Ionization mode":"+","Mass":"750.432","Retention Time":"10.143","Score":"68.37","KEGG ID":"","MS1 Composite Spectrum":"(751.4393, 6681.82)(752.4432, 2889.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H67 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010891"},{"Metabolite":"PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) -9.233","Annotations":"PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) [ C43 H73 O13 P, overall=42.53, db=42.53, Lipid ID=LMGP06010099, METLIN ID=80121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) -9.233","Ionization mode":"-","Mass":"874.4795","Retention Time":"9.233","Score":"42.53","KEGG ID":"","MS1 Composite Spectrum":"(873.4722, 2165.22)(874.4756, 1216.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H73 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010099"},{"Metabolite":"PI(16:0/18:2(9Z,12Z)) -8.443","Annotations":"PI(16:0/18:2(9Z,12Z)) [ C43 H79 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1683.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H51 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050029"},{"Metabolite":"PI(17:0/13:0)","Annotations":"PI(17:0/13:0) [ C39 H75 O13 P, overall=65.19, db=65.19, Lipid ID=LMGP06010868, METLIN ID=80890 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(17:0/13:0)","Ionization mode":"+","Mass":"804.4775","Retention Time":"8.08","Score":"65.19","KEGG ID":"","MS1 Composite Spectrum":"(805.4848, 5213.91)(806.4885, 2430.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H75 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010868"},{"Metabolite":"PI(17:1(9Z)/0:0)","Annotations":"PI(17:1(9Z)/0:0) [ C26 H49 O12 P, overall=54.79, db=54.79, Lipid ID=LMGP06050032, METLIN ID=81197 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(17:1(9Z)/0:0)","Ionization mode":"-","Mass":"630.3002","Retention Time":"6.936","Score":"54.79","KEGG ID":"","MS1 Composite Spectrum":"(629.293, 1895.1)(630.3019, 854.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H49 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050032"},{"Metabolite":"PI(17:1(9Z)/0:0) -7.406","Annotations":"PI(17:1(9Z)/0:0) [ C26 H49 O12 P, overall=56.36, db=56.36, Lipid ID=LMGP06050032, METLIN ID=81197 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(17:1(9Z)/0:0) -7.406","Ionization mode":"-","Mass":"630.3021","Retention Time":"7.406","Score":"56.36","KEGG ID":"","MS1 Composite Spectrum":"(629.2948, 1517.45)(630.2958, 887.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H49 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050032"},{"Metabolite":"PI(17:1(9Z)/0:0) -7.535","Annotations":"PI(17:1(9Z)/0:0) [ C26 H49 O12 P, overall=71.08, db=71.08, Lipid ID=LMGP06050032, METLIN ID=81197 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(17:1(9Z)/0:0) -7.535","Ionization mode":"-","Mass":"630.3008","Retention Time":"7.535","Score":"71.08","KEGG ID":"","MS1 Composite Spectrum":"(629.2935, 1991.82)(630.2982, 690.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H49 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050032"},{"Metabolite":"PI(18:0/16:1(9Z)) +9.057","Annotations":"PI(18:0/16:1(9Z)) [ C43 H81 O13 P, overall=59.50, db=59.50, Lipid ID=LMGP06010857, METLIN ID=80879 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(18:0/16:1(9Z)) +9.057","Ionization mode":"+","Mass":"836.5407","Retention Time":"9.057","Score":"59.5","KEGG ID":"","MS1 Composite Spectrum":"(837.548, 8515.99)(838.5533, 5391.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H81 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010857"},{"Metabolite":"PI(18:0/16:1(9Z)) -7.771","Annotations":"PI(18:0/16:1(9Z)) [ C43 H81 O13 P, overall=57.93, db=57.93, Lipid ID=LMGP06010857, METLIN ID=80879 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(18:0/16:1(9Z)) -7.771","Ionization mode":"-","Mass":"836.5397","Retention Time":"7.771","Score":"57.93","KEGG ID":"","MS1 Composite Spectrum":"(835.5324, 2503.89)(836.5356, 1505.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H81 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010857"},{"Metabolite":"PI(18:3(6Z,9Z,12Z)/18:0)","Annotations":"PI(18:3(6Z,9Z,12Z)/18:0) [ C45 H81 O13 P, overall=69.47, db=69.47, KEGG ID=C00626, METLIN ID=61243, HMP ID=HMDB09858 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(18:3(6Z,9Z,12Z)/18:0)","Ionization mode":"-","Mass":"906.5424","Retention Time":"7.761","Score":"69.47","KEGG ID":"C00626","MS1 Composite Spectrum":"(905.5351, 2727.32)(906.5383, 1613.93)(907.5392, 650.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H81 O13 P","Frequency":"1","HMP ID":"HMDB09858","LMP ID":""},{"Metabolite":"PI(19:1(9Z)/0:0)","Annotations":"PI(19:1(9Z)/0:0) [ C28 H53 O12 P, overall=55.97, db=55.97, Lipid ID=LMGP06050018, METLIN ID=81183 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(19:1(9Z)/0:0)","Ionization mode":"+","Mass":"612.3273","Retention Time":"9.256","Score":"55.97","KEGG ID":"","MS1 Composite Spectrum":"(635.3177, 4281.99)(636.3231, 2062.74)(1247.6371, 2132.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H53 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050018"},{"Metabolite":"PI(19:1(9Z)/18:2(9Z,12Z)) -9.709","Annotations":"PI(19:1(9Z)/18:2(9Z,12Z)) [ C46 H83 O13 P, overall=81.60, db=81.60, Lipid ID=LMGP06010461, METLIN ID=80483 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(19:1(9Z)/18:2(9Z,12Z)) -9.709","Ionization mode":"-","Mass":"874.5533","Retention Time":"9.709","Score":"81.6","KEGG ID":"","MS1 Composite Spectrum":"(873.546, 4650.22)(874.5504, 2096.12)(875.554, 882.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H83 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010461"},{"Metabolite":"PI(20:1(11Z)/0:0)","Annotations":"PI(20:1(11Z)/0:0) [ C29 H55 O12 P, overall=44.97, db=44.97, Lipid ID=LMGP06050019, METLIN ID=81184 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:1(11Z)/0:0)","Ionization mode":"-","Mass":"626.348","Retention Time":"6.89","Score":"44.97","KEGG ID":"","MS1 Composite Spectrum":"(625.3407, 2039.05)(626.342, 821.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H55 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050019"},{"Metabolite":"PI(20:2(11Z,14Z)/17:2(9Z,12Z))","Annotations":"PI(20:2(11Z,14Z)/17:2(9Z,12Z)) [ C46 H81 O13 P, overall=50.28, db=50.28, Lipid ID=LMGP06010536, METLIN ID=80558 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:2(11Z,14Z)/17:2(9Z,12Z))","Ionization mode":"-","Mass":"872.5376","Retention Time":"10.614","Score":"50.28","KEGG ID":"","MS1 Composite Spectrum":"(871.5303, 2001.13)(872.5349, 1230.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H81 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010536"},{"Metabolite":"PI(20:3(8Z,11Z,14Z)/12:0)","Annotations":"PI(20:3(8Z,11Z,14Z)/12:0) [ C41 H73 O13 P, overall=94.83, db=94.83, Lipid ID=LMGP06010557, METLIN ID=80579 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:3(8Z,11Z,14Z)/12:0)","Ionization mode":"+","Mass":"402.2392","Retention Time":"8.087","Score":"94.83","KEGG ID":"","MS1 Composite Spectrum":"(403.2469, 2352.48)(805.4855, 8605.96)(806.4892, 3843.39)(807.4899, 1405.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H73 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010557"},{"Metabolite":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Annotations":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C29 H47 O12 P, overall=67.57, db=67.57, Lipid ID=LMGP06050026, METLIN ID=81191 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Ionization mode":"+","Mass":"640.2632","Retention Time":"4.674","Score":"67.57","KEGG ID":"","MS1 Composite Spectrum":"(641.2704, 3953.91)(642.274, 1608.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H47 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050026"},{"Metabolite":"PI(22:0/18:3(9Z,12Z,15Z))","Annotations":"PI(22:0/18:3(9Z,12Z,15Z)) [ C49 H89 O13 P, overall=47.17, db=47.17, Lipid ID=LMGP06010681, METLIN ID=80703 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:0/18:3(9Z,12Z,15Z))","Ionization mode":"+","Mass":"916.6042","Retention Time":"14.16","Score":"47.17","KEGG ID":"","MS1 Composite Spectrum":"(939.593, 2203.08)(940.5989, 1406.08)(934.6386, 2464.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H89 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010681"},{"Metabolite":"PI(22:1(11Z)/0:0) +6.283","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=88.22, db=88.22, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +6.283","Ionization mode":"+","Mass":"654.3762","Retention Time":"6.283","Score":"88.22","KEGG ID":"","MS1 Composite Spectrum":"(655.3857, 1631.03)(672.41, 610650.4)(673.4131, 182668.48)(674.4152, 16448.82)(675.3989, 528.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))","Annotations":"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)) [ C53 H83 O13 P, overall=90.58, db=90.58, Lipid ID=LMGP06010814, METLIN ID=80836 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))","Ionization mode":"-","Mass":"1018.5767","Retention Time":"6.061","Score":"90.58","KEGG ID":"","MS1 Composite Spectrum":"(1017.5695, 5983.4)(1018.5738, 2946.96)(1019.5747, 1018.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H83 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010814"},{"Metabolite":"PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C47 H81 O12 P, overall=56.97, db=56.97, Lipid ID=LMGP06020089, METLIN ID=81073 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"-","Mass":"928.5659","Retention Time":"13.723","Score":"56.97","KEGG ID":"","MS1 Composite Spectrum":"(927.5586, 2912.96)(928.5605, 1547.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H81 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06020089"},{"Metabolite":"PI(P-16:0/12:0)","Annotations":"PI(P-16:0/12:0) [ C37 H71 O12 P, overall=35.89, db=35.89, Lipid ID=LMGP06030002, METLIN ID=81079 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-16:0/12:0)","Ionization mode":"-","Mass":"738.4723","Retention Time":"0.889","Score":"35.89","KEGG ID":"","MS1 Composite Spectrum":"(737.4643, 5239.6)(783.4736, 1713.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H71 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06030002"},{"Metabolite":"PI(P-16:0/16:0)","Annotations":"PI(P-16:0/16:0) [ C41 H79 O12 P, overall=46.91, db=46.91, Lipid ID=LMGP06030008, METLIN ID=81085 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-16:0/16:0)","Ionization mode":"+","Mass":"816.5076","Retention Time":"9.991","Score":"46.91","KEGG ID":"","MS1 Composite Spectrum":"(817.5149, 2938.21)(818.5213, 1340.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H79 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06030008"},{"Metabolite":"PI(P-16:0/17:2(9Z,12Z))","Annotations":"PI(P-16:0/17:2(9Z,12Z)) [ C42 H77 O12 P, overall=37.89, db=37.89, Lipid ID=LMGP06030012, METLIN ID=81089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-16:0/17:2(9Z,12Z))","Ionization mode":"+","Mass":"826.5024","Retention Time":"6.77","Score":"37.89","KEGG ID":"","MS1 Composite Spectrum":"(827.5097, 5995.18)(828.5133, 1319.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H77 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06030012"},{"Metabolite":"PI(P-20:0/17:2(9Z,12Z)) +9.077","Annotations":"PI(P-20:0/17:2(9Z,12Z)) [ C46 H85 O12 P, overall=53.57, db=53.57, Lipid ID=LMGP06030067, METLIN ID=81144 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-20:0/17:2(9Z,12Z)) +9.077","Ionization mode":"+","Mass":"882.5638","Retention Time":"9.077","Score":"53.57","KEGG ID":"","MS1 Composite Spectrum":"(883.571, 2804.63)(884.5711, 1431.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H85 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06030067"},{"Metabolite":"Piceid","Annotations":"Piceid [ C21 H24 O8, overall=45.26, db=45.26, CAS ID=27208-80-6, METLIN ID=44279 ]","CAS Number":"27208-80-6","ChEBI ID":"","Compound Name":"Piceid","Ionization mode":"+","Mass":"404.1482","Retention Time":"5.18","Score":"45.26","KEGG ID":"","MS1 Composite Spectrum":"(427.1373, 3224.04)(405.156, 1619.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Picein","Annotations":"Picein [ C14 H18 O7, overall=83.01, db=83.01, CAS ID=530-14-3, KEGG ID=C10720, METLIN ID=68525 ]","CAS Number":"530-14-3","ChEBI ID":"","Compound Name":"Picein","Ionization mode":"-","Mass":"298.1044","Retention Time":"6.473","Score":"83.01","KEGG ID":"C10720","MS1 Composite Spectrum":"(297.0971, 6030.82)(298.101, 961.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Picrasin A","Annotations":"Picrasin A [ C26 H34 O8, overall=69.19, db=69.19, CAS ID=27368-79-2, KEGG ID=C17049, METLIN ID=71524 ]","CAS Number":"27368-79-2","ChEBI ID":"","Compound Name":"Picrasin A","Ionization mode":"+","Mass":"491.2517","Retention Time":"6.065","Score":"69.19","KEGG ID":"C17049","MS1 Composite Spectrum":"(492.2589, 5123.92)(493.2617, 1966.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Picrasin A +7.538","Annotations":"Picrasin A [ C26 H34 O8, overall=79.95, db=79.95, CAS ID=27368-79-2, KEGG ID=C17049, METLIN ID=71524 ]","CAS Number":"27368-79-2","ChEBI ID":"","Compound Name":"Picrasin A +7.538","Ionization mode":"+","Mass":"474.2255","Retention Time":"7.538","Score":"79.95","KEGG ID":"C17049","MS1 Composite Spectrum":"(497.2153, 8403.29)(498.218, 2300.82)(475.2325, 22810.44)(476.2357, 6499.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pilocarpidine","Annotations":"Pilocarpidine [ C10 H14 N2 O2, overall=83.42, db=83.42, CAS ID=127-67-3, KEGG ID=C17964, METLIN ID=71960 ]","CAS Number":"127-67-3","ChEBI ID":"","Compound Name":"Pilocarpidine","Ionization mode":"+","Mass":"194.1063","Retention Time":"2.374","Score":"83.42","KEGG ID":"C17964","MS1 Composite Spectrum":"(195.115, 5988.79)(196.1164, 1371.54)(212.1401, 88240.94)(213.1433, 12200.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pimelea factor P2","Annotations":"Pimelea factor P2 [ C37 H50 O9, overall=60.19, db=60.19, CAS ID=66107-37-7, KEGG ID=C09161, METLIN ID=67475 ]","CAS Number":"66107-37-7","ChEBI ID":"","Compound Name":"Pimelea factor P2","Ionization mode":"+","Mass":"660.3265","Retention Time":"3.614","Score":"60.19","KEGG ID":"C09161","MS1 Composite Spectrum":"(661.3337, 7410.03)(662.3425, 2088.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H50 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pimelic Diphenylamide 106","Annotations":"Pimelic Diphenylamide 106 [ C20 H25 N3 O2, overall=46.83, db=46.83, CAS ID=937039-45-7, METLIN ID=45494 ]","CAS Number":"937039-45-7","ChEBI ID":"","Compound Name":"Pimelic Diphenylamide 106","Ionization mode":"+","Mass":"339.1942","Retention Time":"5.69","Score":"46.83","KEGG ID":"","MS1 Composite Spectrum":"(357.228, 2603.85)(696.4222, 1141.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pimethixene","Annotations":"Pimethixene [ C19 H19 N S, overall=35.55, db=35.55, CAS ID=314-03-4, METLIN ID=43470 ]","CAS Number":"314-03-4","ChEBI ID":"","Compound Name":"Pimethixene","Ionization mode":"+","Mass":"293.1244","Retention Time":"0.941","Score":"35.55","KEGG ID":"","MS1 Composite Spectrum":"(294.1317, 5116.24)(295.1231, 1447.49)(296.1266, 3469.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pinacidil +5.249","Annotations":"Pinacidil [ C13 H19 N5, overall=84.61, db=84.61, CAS ID=60560-33-0, METLIN ID=1941 ]","CAS Number":"60560-33-0","ChEBI ID":"","Compound Name":"Pinacidil +5.249","Ionization mode":"+","Mass":"245.1633","Retention Time":"5.249","Score":"84.61","KEGG ID":"","MS1 Composite Spectrum":"(246.1706, 7798.16)(247.1728, 1213.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pinacidil-N-Oxide +5.171","Annotations":"Pinacidil-N-Oxide [ C13 H19 N5 O, overall=70.20, db=70.20, CAS ID=83285-82-9, METLIN ID=1942 ]","CAS Number":"83285-82-9","ChEBI ID":"","Compound Name":"Pinacidil-N-Oxide +5.171","Ionization mode":"+","Mass":"261.1579","Retention Time":"5.171","Score":"70.2","KEGG ID":"","MS1 Composite Spectrum":"(262.1652, 6692.03)(263.1698, 1573.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PIP(16:0/20:2(11Z,14Z))","Annotations":"PIP(16:0/20:2(11Z,14Z)) [ C45 H84 O16 P2, overall=61.95, db=61.95, KEGG ID=C00626, METLIN ID=61312, HMP ID=HMDB09928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PIP(16:0/20:2(11Z,14Z))","Ionization mode":"-","Mass":"1002.5457","Retention Time":"5.759","Score":"61.95","KEGG ID":"C00626","MS1 Composite Spectrum":"(1001.5384, 2072.75)(1002.5407, 1085.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H84 O16 P2","Frequency":"1","HMP ID":"HMDB09928","LMP ID":""},{"Metabolite":"Piperaduncin B","Annotations":"Piperaduncin B [ C29 H30 O8, overall=45.51, db=45.51, Lipid ID=LMPK12120468, KEGG ID=C09829, METLIN ID=52271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Piperaduncin B","Ionization mode":"-","Mass":"506.195","Retention Time":"7.467","Score":"45.51","KEGG ID":"C09829","MS1 Composite Spectrum":"(505.1876, 913.14)(551.1933, 1466.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120468"},{"Metabolite":"Piperaduncin B -7.863","Annotations":"Piperaduncin B [ C29 H30 O8, overall=52.08, db=52.08, Lipid ID=LMPK12120468, KEGG ID=C09829, METLIN ID=52271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Piperaduncin B -7.863","Ionization mode":"-","Mass":"506.1954","Retention Time":"7.863","Score":"52.08","KEGG ID":"C09829","MS1 Composite Spectrum":"(505.1881, 1865.77)(506.1934, 951.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120468"},{"Metabolite":"Piperaduncin B -8.446","Annotations":"Piperaduncin B [ C29 H30 O8, overall=73.00, db=73.00, Lipid ID=LMPK12120468, KEGG ID=C09829, METLIN ID=52271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Piperaduncin B -8.446","Ionization mode":"-","Mass":"552.1999","Retention Time":"8.446","Score":"73","KEGG ID":"C09829","MS1 Composite Spectrum":"(551.1926, 2740.04)(552.1969, 985.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120468"},{"Metabolite":"Piperazine, 1-(3-chlorophenyl)- (m-CPP)","Annotations":"Piperazine, 1-(3-chlorophenyl)- (m-CPP) [ C10 H13 Cl N2, overall=46.52, db=46.52, CAS ID=6640-24-0, KEGG ID=C11738, METLIN ID=1480 ]","CAS Number":"6640-24-0","ChEBI ID":"","Compound Name":"Piperazine, 1-(3-chlorophenyl)- (m-CPP)","Ionization mode":"+","Mass":"196.0746","Retention Time":"3.067","Score":"46.52","KEGG ID":"C11738","MS1 Composite Spectrum":"(197.0819, 8871.72)(198.0912, 2193.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +1.622","Annotations":"Piperidine [ C5 H11 N, overall=87.38, db=87.38, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +1.622","Ionization mode":"+","Mass":"85.0892","Retention Time":"1.622","Score":"87.38","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0965, 25295.32)(87.1003, 1410.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +2.228","Annotations":"Piperidine [ C5 H11 N, overall=47.38, db=47.38, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +2.228","Ionization mode":"+","Mass":"85.0893","Retention Time":"2.228","Score":"47.38","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0966, 17837.32)(103.1231, 1346.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piperonal","Annotations":"Piperonal [ C8 H6 O3, overall=75.13, db=75.13, CAS ID=120-57-0, KEGG ID=C10812, METLIN ID=68600 ]","CAS Number":"120-57-0","ChEBI ID":"","Compound Name":"Piperonal","Ionization mode":"+","Mass":"150.0301","Retention Time":"0.999","Score":"75.13","KEGG ID":"C10812","MS1 Composite Spectrum":"(151.0352, 1562.95)(168.064, 69408.16)(169.0669, 5663.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piperyline","Annotations":"Piperyline [ C16 H17 N O3, overall=52.42, db=52.42, CAS ID=25924-78-1, KEGG ID=C10174, METLIN ID=68174 ]","CAS Number":"25924-78-1","ChEBI ID":"","Compound Name":"Piperyline","Ionization mode":"+","Mass":"271.1227","Retention Time":"5.509","Score":"52.42","KEGG ID":"C10174","MS1 Composite Spectrum":"(272.13, 3655.97)(273.1325, 1261.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pirbuterol","Annotations":"Pirbuterol [ C12 H20 N2 O3, overall=46.91, db=46.91, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ]","CAS Number":"38677-81-5","ChEBI ID":"","Compound Name":"Pirbuterol","Ionization mode":"+","Mass":"218.1653","Retention Time":"4.111","Score":"46.91","KEGG ID":"C07807","MS1 Composite Spectrum":"(241.1548, 5193.35)(242.1532, 1763.52)(459.3157, 1499.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pirbuterol +2.589","Annotations":"Pirbuterol [ C12 H20 N2 O3, overall=85.21, db=85.21, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ]","CAS Number":"38677-81-5","ChEBI ID":"","Compound Name":"Pirbuterol +2.589","Ionization mode":"+","Mass":"240.1476","Retention Time":"2.589","Score":"85.21","KEGG ID":"C07807","MS1 Composite Spectrum":"(241.1549, 12330.66)(242.1574, 1977.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pirenperone","Annotations":"Pirenperone [ C23 H24 F N3 O2, overall=43.12, db=43.12, CAS ID=75444-65-4, METLIN ID=44422 ]","CAS Number":"75444-65-4","ChEBI ID":"","Compound Name":"Pirenperone","Ionization mode":"+","Mass":"415.1684","Retention Time":"0.941","Score":"43.12","KEGG ID":"","MS1 Composite Spectrum":"(398.1649, 7495.65)(399.1722, 4020.24)(416.1758, 9579.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 F N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pirenzepine","Annotations":"Pirenzepine [ C19 H21 N5 O2, overall=30.48, db=30.48, CAS ID=28797-61-7, KEGG ID=C07508, METLIN ID=1973 ]","CAS Number":"28797-61-7","ChEBI ID":"","Compound Name":"Pirenzepine","Ionization mode":"+","Mass":"351.1729","Retention Time":"1.396","Score":"30.48","KEGG ID":"C07508","MS1 Composite Spectrum":"(352.1814, 2253.54)(369.206, 3239.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pirenzepine +5.02","Annotations":"Pirenzepine [ C19 H21 N5 O2, overall=29.41, db=29.41, CAS ID=28797-61-7, KEGG ID=C07508, METLIN ID=1973 ]","CAS Number":"28797-61-7","ChEBI ID":"","Compound Name":"Pirenzepine +5.02","Ionization mode":"+","Mass":"351.172","Retention Time":"5.02","Score":"29.41","KEGG ID":"C07508","MS1 Composite Spectrum":"(374.1615, 2040.71)(352.1787, 1326.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pirimicarb +1.698","Annotations":"Pirimicarb [ C11 H18 N4 O2, overall=24.42, db=24.42, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ]","CAS Number":"23103-98-2","ChEBI ID":"","Compound Name":"Pirimicarb +1.698","Ionization mode":"+","Mass":"255.1675","Retention Time":"1.698","Score":"24.42","KEGG ID":"C11079","MS1 Composite Spectrum":"(256.1747, 4830.51)(257.173, 1548.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pirimicarb +3.509","Annotations":"Pirimicarb [ C11 H18 N4 O2, overall=80.56, db=80.56, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ]","CAS Number":"23103-98-2","ChEBI ID":"","Compound Name":"Pirimicarb +3.509","Ionization mode":"+","Mass":"255.1695","Retention Time":"3.509","Score":"80.56","KEGG ID":"C11079","MS1 Composite Spectrum":"(256.1768, 9232.61)(257.1769, 1347.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piscidic Acid +1.324","Annotations":"Piscidic Acid [ C11 H12 O7, overall=17.14, db=17.14, CAS ID=35388-57-9, METLIN ID=43637 ]","CAS Number":"35388-57-9","ChEBI ID":"","Compound Name":"Piscidic Acid +1.324","Ionization mode":"+","Mass":"256.0609","Retention Time":"1.324","Score":"17.14","KEGG ID":"","MS1 Composite Spectrum":"(257.0653, 1839.16)(274.0956, 3572.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pivalic acid -3.943","Annotations":"Pivalic acid [ C5 H10 O2, overall=47.55, db=47.55, Lipid ID=LMFA01020073, CAS ID=1184-88-9, METLIN ID=4472 ]","CAS Number":"1184-88-9","ChEBI ID":"","Compound Name":"Pivalic acid -3.943","Ionization mode":"-","Mass":"102.0682","Retention Time":"3.943","Score":"47.55","KEGG ID":"","MS1 Composite Spectrum":"(101.0609, 8241.77)(83.0503, 4130.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01020073"},{"Metabolite":"Pivampicillin","Annotations":"Pivampicillin [ C22 H29 N3 O6 S, overall=38.68, db=38.68, CAS ID=33817-20-8, KEGG ID=C11750, METLIN ID=609 ]","CAS Number":"33817-20-8","ChEBI ID":"","Compound Name":"Pivampicillin","Ionization mode":"-","Mass":"509.1839","Retention Time":"1.359","Score":"38.68","KEGG ID":"C11750","MS1 Composite Spectrum":"(508.1764, 1896.67)(509.17, 880.28)(490.1667, 733.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H29 N3 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide +1.825","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=81.78, db=81.78, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide +1.825","Ionization mode":"+","Mass":"209.1061","Retention Time":"1.825","Score":"81.78","KEGG ID":"C14262","MS1 Composite Spectrum":"(210.1133, 16386.98)(211.1172, 1718.59)(227.1407, 1707.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide +3.62","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=42.39, db=42.39, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide +3.62","Ionization mode":"+","Mass":"209.1063","Retention Time":"3.62","Score":"42.39","KEGG ID":"C14262","MS1 Composite Spectrum":"(232.0972, 1215.19)(227.1401, 5492.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Platycodin D","Annotations":"Platycodin D [ C57 H92 O28, overall=42.75, db=42.75, CAS ID=58479-68-8, KEGG ID=C17410, METLIN ID=71670 ]","CAS Number":"58479-68-8","ChEBI ID":"","Compound Name":"Platycodin D","Ionization mode":"+","Mass":"1224.5819","Retention Time":"6.967","Score":"42.75","KEGG ID":"C17410","MS1 Composite Spectrum":"(1225.5891, 3117.47)(1226.5953, 2295.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H92 O28","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Platycodin D -6.898","Annotations":"Platycodin D [ C57 H92 O28, overall=47.24, db=47.24, CAS ID=58479-68-8, KEGG ID=C17410, METLIN ID=71670 ]","CAS Number":"58479-68-8","ChEBI ID":"","Compound Name":"Platycodin D -6.898","Ionization mode":"-","Mass":"1224.5822","Retention Time":"6.898","Score":"47.24","KEGG ID":"C17410","MS1 Composite Spectrum":"(1223.5748, 1663.35)(1224.5792, 1267.23)(1225.5873, 1206.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H92 O28","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Platydesmine +3.625","Annotations":"Platydesmine [ C15 H17 N O3, overall=62.96, db=62.96, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ]","CAS Number":"2824-86-4","ChEBI ID":"","Compound Name":"Platydesmine +3.625","Ionization mode":"+","Mass":"276.1477","Retention Time":"3.625","Score":"62.96","KEGG ID":"C16721","MS1 Composite Spectrum":"(277.155, 7104.87)(278.1558, 2039.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Platydesmine +5.762","Annotations":"Platydesmine [ C15 H17 N O3, overall=58.79, db=58.79, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ]","CAS Number":"2824-86-4","ChEBI ID":"","Compound Name":"Platydesmine +5.762","Ionization mode":"+","Mass":"276.1481","Retention Time":"5.762","Score":"58.79","KEGG ID":"C16721","MS1 Composite Spectrum":"(277.1554, 5038.61)(278.1607, 1532.61)(279.1565, 1189.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pleurostyline +5.791","Annotations":"Pleurostyline [ C25 H29 N3 O2, overall=65.15, db=65.15, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ]","CAS Number":"67257-79-8","ChEBI ID":"","Compound Name":"Pleurostyline +5.791","Ionization mode":"+","Mass":"420.2521","Retention Time":"5.791","Score":"65.15","KEGG ID":"C10612","MS1 Composite Spectrum":"(421.2594, 3321.15)(422.2651, 1303.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Nitroglutethimide","Annotations":"p-Nitroglutethimide [ C13 H14 N2 O4, overall=38.31, db=38.31, CAS ID=38527-73-0, METLIN ID=948 ]","CAS Number":"38527-73-0","ChEBI ID":"","Compound Name":"p-Nitroglutethimide","Ionization mode":"+","Mass":"262.0974","Retention Time":"3.688","Score":"38.31","KEGG ID":"","MS1 Composite Spectrum":"(263.1051, 1554.25)(280.1308, 2479.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Podolide +3.566","Annotations":"Podolide [ C19 H22 O5, overall=43.27, db=43.27, CAS ID=55786-36-2, KEGG ID=C09173, METLIN ID=67486 ]","CAS Number":"55786-36-2","ChEBI ID":"","Compound Name":"Podolide +3.566","Ionization mode":"+","Mass":"330.1432","Retention Time":"3.566","Score":"43.27","KEGG ID":"C09173","MS1 Composite Spectrum":"(348.178, 3731.49)(349.1797, 1266.6)(661.2914, 2150.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Polisteskinin JT","Annotations":"Polisteskinin JT [ C60 H92 N20 O14, overall=73.08, db=73.08, KEGG ID=C20050, METLIN ID=73526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Polisteskinin JT","Ionization mode":"-","Mass":"1362.712","Retention Time":"7.776","Score":"73.08","KEGG ID":"C20050","MS1 Composite Spectrum":"(1361.7047, 2699.03)(1362.7108, 2232.61)(1363.7109, 1401.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C60 H92 N20 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Polygonolide","Annotations":"Polygonolide [ C12 H12 O4, overall=83.82, db=83.82, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ]","CAS Number":"100560-66-5","ChEBI ID":"","Compound Name":"Polygonolide","Ionization mode":"+","Mass":"237.1009","Retention Time":"2.215","Score":"83.82","KEGG ID":"C09963","MS1 Composite Spectrum":"(238.1081, 12547.24)(239.1113, 1917.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Polygonolide +3.138","Annotations":"Polygonolide [ C12 H12 O4, overall=72.08, db=72.08, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ]","CAS Number":"100560-66-5","ChEBI ID":"","Compound Name":"Polygonolide +3.138","Ionization mode":"+","Mass":"237.1016","Retention Time":"3.138","Score":"72.08","KEGG ID":"C09963","MS1 Composite Spectrum":"(238.1089, 12744.87)(239.1121, 2323.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Polygonolide +4.15","Annotations":"Polygonolide [ C12 H12 O4, overall=79.14, db=79.14, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ]","CAS Number":"100560-66-5","ChEBI ID":"","Compound Name":"Polygonolide +4.15","Ionization mode":"+","Mass":"237.1011","Retention Time":"4.15","Score":"79.14","KEGG ID":"C09963","MS1 Composite Spectrum":"(238.1083, 24944.41)(239.1109, 4369.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pongamoside B","Annotations":"Pongamoside B [ C24 H22 O10, overall=46.83, db=46.83, Lipid ID=LMPK12110057, METLIN ID=48493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pongamoside B","Ionization mode":"-","Mass":"470.1209","Retention Time":"1.399","Score":"46.83","KEGG ID":"","MS1 Composite Spectrum":"(469.1142, 1097.97)(515.1189, 1457.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 O10","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110057"},{"Metabolite":"Porphobilinogen","Annotations":"Porphobilinogen [ C10 H14 N2 O4, overall=46.21, db=46.21, CAS ID=487-90-1, KEGG ID=C00931, METLIN ID=76, HMP ID=HMDB00245 ]","CAS Number":"487-90-1","ChEBI ID":"","Compound Name":"Porphobilinogen","Ionization mode":"+","Mass":"204.1136","Retention Time":"3.428","Score":"46.21","KEGG ID":"C00931","MS1 Composite Spectrum":"(227.1032, 5519.86)(431.2108, 1162.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"1","HMP ID":"HMDB00245","LMP ID":""},{"Metabolite":"Porphyrin","Annotations":"Porphyrin [ C20 H14 N4, overall=82.63, db=82.63, CAS ID=101-60-0, KEGG ID=C05113, METLIN ID=66291 ]","CAS Number":"101-60-0","ChEBI ID":"","Compound Name":"Porphyrin","Ionization mode":"+","Mass":"327.1474","Retention Time":"6.537","Score":"82.63","KEGG ID":"C05113","MS1 Composite Spectrum":"(328.1547, 10489.22)(329.1585, 2491.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Powelline","Annotations":"Powelline [ C17 H19 N O4, overall=64.78, db=64.78, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ]","CAS Number":"7363-25-9","ChEBI ID":"","Compound Name":"Powelline","Ionization mode":"+","Mass":"336.1688","Retention Time":"4.702","Score":"64.78","KEGG ID":"C12163","MS1 Composite Spectrum":"(319.1654, 7781.24)(320.1693, 2576.73)(337.1771, 1516.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Powelline +3.686","Annotations":"Powelline [ C17 H19 N O4, overall=39.13, db=39.13, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ]","CAS Number":"7363-25-9","ChEBI ID":"","Compound Name":"Powelline +3.686","Ionization mode":"+","Mass":"301.129","Retention Time":"3.686","Score":"39.13","KEGG ID":"C12163","MS1 Composite Spectrum":"(302.1355, 1799.84)(319.1636, 3139.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Phenetidine","Annotations":"p-Phenetidine [ C8 H11 N O, overall=16.50, db=16.50, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine","Ionization mode":"+","Mass":"137.0833","Retention Time":"4.275","Score":"16.5","KEGG ID":"","MS1 Composite Spectrum":"(297.1545, 3867.57)(138.0917, 2181.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Phenetidine -5.984","Annotations":"p-Phenetidine [ C8 H11 N O, overall=46.69, db=46.69, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine -5.984","Ionization mode":"-","Mass":"137.0837","Retention Time":"5.984","Score":"46.69","KEGG ID":"","MS1 Composite Spectrum":"(136.0764, 2047.14)(182.0818, 1092.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Phenetidine -6.079","Annotations":"p-Phenetidine [ C8 H11 N O, overall=47.57, db=47.57, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine -6.079","Ionization mode":"-","Mass":"137.0842","Retention Time":"6.079","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(136.0767, 2176.46)(182.0829, 1015.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PPOH","Annotations":"PPOH [ C15 H18 O3, overall=29.60, db=29.60, CAS ID=206052-01-9, METLIN ID=63087 ]","CAS Number":"206052-01-9","ChEBI ID":"","Compound Name":"PPOH","Ionization mode":"+","Mass":"246.1287","Retention Time":"1.396","Score":"29.6","KEGG ID":"","MS1 Composite Spectrum":"(269.119, 3476.74)(247.1352, 4277.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Practolol +6.0","Annotations":"Practolol [ C14 H22 N2 O3, overall=85.18, db=85.18, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ]","CAS Number":"6673-35-4","ChEBI ID":"","Compound Name":"Practolol +6.0","Ionization mode":"+","Mass":"283.1901","Retention Time":"6","Score":"85.18","KEGG ID":"C11696","MS1 Composite Spectrum":"(284.1974, 32860.95)(285.2004, 5825.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pralidoxime","Annotations":"Pralidoxime [ C7 H9 N2 O, overall=26.20, db=26.20, CAS ID=154-97-2, METLIN ID=44137 ]","CAS Number":"154-97-2","ChEBI ID":"","Compound Name":"Pralidoxime","Ionization mode":"+","Mass":"136.0613","Retention Time":"3.428","Score":"26.2","KEGG ID":"","MS1 Composite Spectrum":"(137.0688, 6224.04)(290.1537, 1504.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prasterone sulfate -7.292","Annotations":"Prasterone sulfate [ C19 H28 O5 S, overall=90.82, db=90.82, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ]","CAS Number":"78590-17-7","ChEBI ID":"","Compound Name":"Prasterone sulfate -7.292","Ionization mode":"-","Mass":"428.1853","Retention Time":"7.292","Score":"90.82","KEGG ID":"C04555","MS1 Composite Spectrum":"(427.178, 6193.46)(428.1823, 1658.22)(429.1804, 632.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"1","HMP ID":"HMDB01032","LMP ID":""},{"Metabolite":"Pratensin A","Annotations":"Pratensin A [ C23 H22 O9, overall=76.70, db=76.70, Lipid ID=LMPK12113306, METLIN ID=51718 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pratensin A","Ionization mode":"-","Mass":"442.1279","Retention Time":"6.927","Score":"76.7","KEGG ID":"","MS1 Composite Spectrum":"(441.1206, 5234.79)(442.1238, 1231.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H22 O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113306"},{"Metabolite":"pravastatin dihydrodiol","Annotations":"pravastatin dihydrodiol [ C23 H38 O9, overall=71.95, db=71.95, CAS ID=124409-20-7, METLIN ID=2055 ]","CAS Number":"124409-20-7","ChEBI ID":"","Compound Name":"pravastatin dihydrodiol","Ionization mode":"-","Mass":"504.2564","Retention Time":"6.195","Score":"71.95","KEGG ID":"","MS1 Composite Spectrum":"(503.2491, 6998.32)(504.2534, 2320.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -10.567","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=64.85, db=64.85, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -10.567","Ionization mode":"-","Mass":"326.1911","Retention Time":"10.567","Score":"64.85","KEGG ID":"C15146","MS1 Composite Spectrum":"(325.1838, 11657.63)(326.1869, 2673.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -11.035","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=77.13, db=77.13, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -11.035","Ionization mode":"-","Mass":"326.1908","Retention Time":"11.035","Score":"77.13","KEGG ID":"C15146","MS1 Composite Spectrum":"(325.1835, 28469.76)(326.1868, 6487.02)(327.183, 1756.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prenalterol","Annotations":"Prenalterol [ C12 H19 N O3, overall=41.72, db=41.72, CAS ID=57526-81-5, KEGG ID=C07533, METLIN ID=66670 ]","CAS Number":"57526-81-5","ChEBI ID":"","Compound Name":"Prenalterol","Ionization mode":"+","Mass":"225.1369","Retention Time":"3.465","Score":"41.72","KEGG ID":"C07533","MS1 Composite Spectrum":"(248.1269, 3607.27)(226.1426, 2737.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prenyletin +3.214","Annotations":"Prenyletin [ C14 H14 O4, overall=59.75, db=59.75, CAS ID=15870-91-4, METLIN ID=43675 ]","CAS Number":"15870-91-4","ChEBI ID":"","Compound Name":"Prenyletin +3.214","Ionization mode":"+","Mass":"263.118","Retention Time":"3.214","Score":"59.75","KEGG ID":"","MS1 Composite Spectrum":"(264.1253, 3171.79)(265.1243, 713.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prenyl-L-cysteine","Annotations":"Prenyl-L-cysteine [ C8 H15 N O2 S, overall=89.73, db=89.73, KEGG ID=C06751, METLIN ID=66519 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prenyl-L-cysteine","Ionization mode":"+","Mass":"189.0819","Retention Time":"0.971","Score":"89.73","KEGG ID":"C06751","MS1 Composite Spectrum":"(190.0892, 243291.31)(191.0932, 17977.97)(192.0962, 7068.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prenyl-L-cysteine -4.617","Annotations":"Prenyl-L-cysteine [ C8 H15 N O2 S, overall=97.32, db=97.32, KEGG ID=C06751, METLIN ID=66519 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prenyl-L-cysteine -4.617","Ionization mode":"-","Mass":"235.0874","Retention Time":"4.617","Score":"97.32","KEGG ID":"C06751","MS1 Composite Spectrum":"(234.0801, 21485.2)(235.0832, 2887.2)(236.0778, 1249.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Presqualene diphosphate","Annotations":"Presqualene diphosphate [ C30 H52 O7 P2, overall=46.66, db=46.66, CAS ID=29849-75-0, KEGG ID=C03428, METLIN ID=6132, HMP ID=HMDB01278 ]","CAS Number":"29849-75-0","ChEBI ID":"","Compound Name":"Presqualene diphosphate","Ionization mode":"+","Mass":"293.1593","Retention Time":"5.229","Score":"46.66","KEGG ID":"C03428","MS1 Composite Spectrum":"(311.1939, 2802.5)(604.3519, 18141.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"1","HMP ID":"HMDB01278","LMP ID":""},{"Metabolite":"Presqualene diphosphate -5.369","Annotations":"Presqualene diphosphate [ C30 H52 O7 P2, overall=74.08, db=74.08, CAS ID=29849-75-0, KEGG ID=C03428, METLIN ID=6132, HMP ID=HMDB01278 ]","CAS Number":"29849-75-0","ChEBI ID":"","Compound Name":"Presqualene diphosphate -5.369","Ionization mode":"-","Mass":"632.3238","Retention Time":"5.369","Score":"74.08","KEGG ID":"C03428","MS1 Composite Spectrum":"(631.3165, 3145.33)(632.3198, 854.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"1","HMP ID":"HMDB01278","LMP ID":""},{"Metabolite":"Pridinol","Annotations":"Pridinol [ C20 H25 N O, overall=80.96, db=80.96, CAS ID=511-45-5, METLIN ID=44657 ]","CAS Number":"511-45-5","ChEBI ID":"","Compound Name":"Pridinol","Ionization mode":"+","Mass":"317.175","Retention Time":"5.351","Score":"80.96","KEGG ID":"","MS1 Composite Spectrum":"(318.1822, 10235.6)(319.1844, 2457.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prinomide","Annotations":"Prinomide [ C15 H13 N3 O2, overall=57.62, db=57.62, CAS ID=77639-66-8, KEGG ID=C10958, METLIN ID=68722 ]","CAS Number":"77639-66-8","ChEBI ID":"","Compound Name":"Prinomide","Ionization mode":"-","Mass":"327.1226","Retention Time":"5.477","Score":"57.62","KEGG ID":"C10958","MS1 Composite Spectrum":"(326.1153, 1978.24)(327.118, 926.87)(328.1124, 713.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Arg 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]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Arg Pro +5.726","Ionization mode":"+","Mass":"368.2152","Retention Time":"5.726","Score":"54.53","KEGG ID":"","MS1 Composite Spectrum":"(369.2225, 20079.11)(370.2248, 1475.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Arg Val","Annotations":"Pro Arg Val [ C16 H30 N6 O4, overall=80.41, db=80.41, METLIN ID=15946 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Arg Val","Ionization mode":"+","Mass":"370.2325","Retention Time":"3.184","Score":"80.41","KEGG ID":"","MS1 Composite Spectrum":"(371.2401, 8625.68)(372.2416, 2036.0)(388.2648, 2120.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Asn","Annotations":"Pro Asn [ C9 H15 N3 O4, overall=38.99, db=38.99, METLIN ID=23994 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Asn","Ionization mode":"+","Mass":"229.1078","Retention Time":"1.631","Score":"38.99","KEGG ID":"","MS1 Composite Spectrum":"(252.0993, 1909.23)(230.115, 15026.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Gln Glu","Annotations":"Pro Gln Glu [ C15 H24 N4 O7, overall=45.48, db=45.48, METLIN ID=16466 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gln Glu","Ionization mode":"+","Mass":"186.0818","Retention Time":"0.937","Score":"45.48","KEGG ID":"","MS1 Composite Spectrum":"(187.0892, 2678.9)(373.1709, 5443.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Glu Ile","Annotations":"Pro Glu Ile [ C16 H27 N3 O6, overall=36.04, db=36.04, METLIN ID=16833 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Glu Ile","Ionization mode":"+","Mass":"357.1878","Retention Time":"1.126","Score":"36.04","KEGG ID":"","MS1 Composite Spectrum":"(358.1948, 1454.18)(375.2217, 1821.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Glu Ile +1.395","Annotations":"Pro Glu Ile [ C16 H27 N3 O6, overall=30.08, db=30.08, METLIN ID=16833 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Glu Ile +1.395","Ionization mode":"+","Mass":"357.1887","Retention Time":"1.395","Score":"30.08","KEGG ID":"","MS1 Composite Spectrum":"(380.1787, 1824.84)(358.1975, 2364.57)(375.2211, 2875.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Glu Pro","Annotations":"Pro Glu Pro [ C15 H23 N3 O6, overall=61.79, db=61.79, METLIN ID=23568 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Glu Pro","Ionization mode":"+","Mass":"341.1592","Retention Time":"3.057","Score":"61.79","KEGG ID":"","MS1 Composite Spectrum":"(342.1665, 5620.68)(343.1662, 2422.84)(344.1702, 2754.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Glu Pro +3.59","Annotations":"Pro Glu Pro [ C15 H23 N3 O6, overall=33.59, db=33.59, METLIN ID=23568 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Glu Pro +3.59","Ionization mode":"+","Mass":"341.1553","Retention Time":"3.59","Score":"33.59","KEGG ID":"","MS1 Composite Spectrum":"(342.1615, 1746.79)(359.1902, 2137.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Gly Pro","Annotations":"Pro Gly Pro [ C12 H19 N3 O4, overall=39.00, db=39.00, METLIN ID=20843 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gly Pro","Ionization mode":"+","Mass":"269.1393","Retention Time":"3.146","Score":"39","KEGG ID":"","MS1 Composite Spectrum":"(292.1287, 3127.15)(270.1464, 5548.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Gly Tyr","Annotations":"Pro Gly Tyr [ C16 H21 N3 O5, overall=56.51, db=56.51, METLIN ID=20517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gly Tyr","Ionization mode":"+","Mass":"335.1477","Retention Time":"3.281","Score":"56.51","KEGG ID":"","MS1 Composite Spectrum":"(336.1543, 1744.78)(353.1815, 11315.47)(354.1811, 1523.35)(355.1792, 1287.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro His Pro","Annotations":"Pro His Pro [ C16 H23 N5 O4, overall=66.65, db=66.65, METLIN ID=20471 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro His Pro","Ionization mode":"-","Mass":"349.1724","Retention Time":"4.953","Score":"66.65","KEGG ID":"","MS1 Composite Spectrum":"(348.1652, 8206.13)(349.1688, 1923.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ile Val","Annotations":"Pro Ile Val [ C16 H29 N3 O4, overall=46.76, db=46.76, METLIN ID=17989 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ile Val","Ionization mode":"+","Mass":"327.2163","Retention Time":"4.489","Score":"46.76","KEGG ID":"","MS1 Composite Spectrum":"(350.2055, 1468.93)(328.2236, 4137.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Lys Ala +4.179","Annotations":"Pro Lys Ala [ C14 H26 N4 O4, overall=66.90, db=66.90, METLIN ID=15644 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Lys Ala +4.179","Ionization mode":"+","Mass":"336.1774","Retention Time":"4.179","Score":"66.9","KEGG ID":"","MS1 Composite Spectrum":"(337.1847, 5211.57)(338.1857, 1781.66)(339.1911, 3522.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Lys Gln","Annotations":"Pro Lys Gln [ C16 H29 N5 O5, overall=81.03, db=81.03, METLIN ID=22577 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Lys Gln","Ionization mode":"+","Mass":"371.2157","Retention Time":"5.238","Score":"81.03","KEGG ID":"","MS1 Composite Spectrum":"(372.223, 15126.87)(373.2264, 2583.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Met","Annotations":"Pro Met [ C10 H18 N2 O3 S, overall=46.69, db=46.69, METLIN ID=24007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Met","Ionization mode":"+","Mass":"246.1053","Retention Time":"3.198","Score":"46.69","KEGG ID":"","MS1 Composite Spectrum":"(247.1126, 4687.57)(248.1082, 2369.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Met +3.715","Annotations":"Pro Met [ C10 H18 N2 O3 S, overall=59.47, db=59.47, METLIN ID=24007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Met +3.715","Ionization mode":"+","Mass":"246.1053","Retention Time":"3.715","Score":"59.47","KEGG ID":"","MS1 Composite Spectrum":"(247.1126, 14113.38)(248.1165, 2584.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Met +4.429","Annotations":"Pro Met [ C10 H18 N2 O3 S, overall=46.74, db=46.74, METLIN ID=24007 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Met +4.429","Ionization mode":"+","Mass":"246.1039","Retention Time":"4.429","Score":"46.74","KEGG ID":"","MS1 Composite Spectrum":"(247.1095, 1525.6)(264.1381, 2896.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Phe","Annotations":"Pro Phe [ C14 H18 N2 O3, overall=59.30, db=59.30, METLIN ID=23690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Phe","Ionization mode":"-","Mass":"322.1537","Retention Time":"4.953","Score":"59.3","KEGG ID":"","MS1 Composite Spectrum":"(321.1465, 11951.71)(322.1505, 2049.79)(323.1441, 3851.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Phe Tyr","Annotations":"Pro Phe Tyr [ C23 H27 N3 O5, overall=99.59, db=99.59, METLIN ID=18874 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Phe Tyr","Ionization mode":"+","Mass":"442.2217","Retention Time":"5.692","Score":"99.59","KEGG ID":"","MS1 Composite Spectrum":"(443.229, 113213.95)(444.2322, 29304.75)(445.2345, 5634.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Ala","Annotations":"Pro Pro Ala [ C13 H21 N3 O4, overall=68.86, db=68.86, METLIN ID=21858 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Ala","Ionization mode":"+","Mass":"283.1527","Retention Time":"3.263","Score":"68.86","KEGG ID":"","MS1 Composite Spectrum":"(284.1599, 10421.16)(285.1625, 2657.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Arg -7.624","Annotations":"Pro Pro Arg [ C16 H28 N6 O4, overall=84.05, db=84.05, METLIN ID=21182 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Arg -7.624","Ionization mode":"-","Mass":"368.2166","Retention Time":"7.624","Score":"84.05","KEGG ID":"","MS1 Composite Spectrum":"(367.2093, 7208.28)(368.2129, 1354.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro His","Annotations":"Pro Pro His [ C16 H23 N5 O4, overall=69.07, db=69.07, METLIN ID=19880 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro His","Ionization mode":"+","Mass":"366.2009","Retention Time":"3.524","Score":"69.07","KEGG ID":"","MS1 Composite Spectrum":"(367.2082, 7124.02)(368.2104, 1648.28)(369.2128, 2829.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Lys","Annotations":"Pro Pro Lys [ C16 H28 N4 O4, overall=75.12, db=75.12, METLIN ID=22430 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Lys","Ionization mode":"+","Mass":"340.2109","Retention Time":"4.841","Score":"75.12","KEGG ID":"","MS1 Composite Spectrum":"(341.2181, 9726.56)(342.2231, 2396.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Lys +1.077","Annotations":"Pro Pro Lys [ C16 H28 N4 O4, overall=80.10, db=80.10, METLIN ID=22430 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Lys +1.077","Ionization mode":"+","Mass":"340.2115","Retention Time":"1.077","Score":"80.1","KEGG ID":"","MS1 Composite Spectrum":"(341.2188, 7371.61)(342.2209, 1737.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Met -4.715","Annotations":"Pro Pro Met [ C15 H25 N3 O4 S, overall=43.19, db=43.19, METLIN ID=21347 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Met -4.715","Ionization mode":"-","Mass":"389.1592","Retention Time":"4.715","Score":"43.19","KEGG ID":"","MS1 Composite Spectrum":"(388.1519, 3605.2)(389.1564, 1332.0)(390.1486, 1308.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Val","Annotations":"Pro Pro Val [ C15 H25 N3 O4, overall=28.49, db=28.49, METLIN ID=22893 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Val","Ionization mode":"+","Mass":"147.0787","Retention Time":"4.024","Score":"28.49","KEGG ID":"","MS1 Composite Spectrum":"(165.1143, 2094.52)(312.1891, 2137.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Val +4.028","Annotations":"Pro Pro Val [ C15 H25 N3 O4, overall=23.11, db=23.11, METLIN ID=22893 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Val +4.028","Ionization mode":"+","Mass":"311.1818","Retention Time":"4.028","Score":"23.11","KEGG ID":"","MS1 Composite Spectrum":"(334.1723, 2450.62)(312.1886, 2523.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ser Asp","Annotations":"Pro Ser Asp [ C12 H19 N3 O7, overall=78.17, db=78.17, METLIN ID=23423 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ser Asp","Ionization mode":"+","Mass":"317.1244","Retention Time":"3.404","Score":"78.17","KEGG ID":"","MS1 Composite Spectrum":"(340.1142, 16231.29)(341.1175, 2118.74)(318.1315, 49914.96)(319.1361, 5606.86)(320.1413, 1570.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Thr Leu","Annotations":"Pro Thr Leu [ C15 H27 N3 O5, overall=37.17, db=37.17, METLIN ID=19982 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Thr Leu","Ionization mode":"+","Mass":"329.1951","Retention Time":"3.97","Score":"37.17","KEGG ID":"","MS1 Composite Spectrum":"(352.1813, 1259.5)(330.203, 2882.67)(331.1961, 1176.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Trp Met","Annotations":"Pro Trp Met [ C21 H28 N4 O4 S, overall=54.30, db=54.30, METLIN ID=23628 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Trp Met","Ionization mode":"+","Mass":"432.1865","Retention Time":"4.451","Score":"54.3","KEGG ID":"","MS1 Composite Spectrum":"(433.1938, 10936.52)(434.1837, 5267.08)(435.1877, 1509.69)(865.3798, 4313.28)(866.3831, 2343.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val -3.413","Annotations":"Pro Val [ C10 H18 N2 O3, overall=72.50, db=72.50, METLIN ID=23999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val -3.413","Ionization mode":"-","Mass":"214.1314","Retention Time":"3.413","Score":"72.5","KEGG ID":"","MS1 Composite Spectrum":"(213.1241, 2909.26)(214.1272, 589.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Asn","Annotations":"Pro Val Asn [ C14 H24 N4 O5, overall=64.32, db=64.32, METLIN ID=22067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Asn","Ionization mode":"+","Mass":"328.1749","Retention Time":"3.344","Score":"64.32","KEGG ID":"","MS1 Composite Spectrum":"(329.1821, 7542.6)(330.1837, 2257.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Proacacipetalin","Annotations":"Proacacipetalin [ C11 H17 N O6, overall=47.28, db=47.28, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ]","CAS Number":"66871-89-4","ChEBI ID":"","Compound Name":"Proacacipetalin","Ionization mode":"+","Mass":"259.1067","Retention Time":"3.961","Score":"47.28","KEGG ID":"C08338","MS1 Composite Spectrum":"(282.0951, 2602.5)(260.1145, 2506.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Proacacipetalin -5.372","Annotations":"Proacacipetalin [ C11 H17 N O6, overall=49.31, db=49.31, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ]","CAS Number":"66871-89-4","ChEBI ID":"","Compound Name":"Proacacipetalin -5.372","Ionization mode":"-","Mass":"305.1102","Retention Time":"5.372","Score":"49.31","KEGG ID":"C08338","MS1 Composite Spectrum":"(304.1029, 2683.33)(305.1044, 1035.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Probenazole","Annotations":"Probenazole [ C10 H9 N O3 S, overall=75.30, db=75.30, CAS ID=27605-76-1, KEGG ID=C18483, METLIN ID=72289 ]","CAS Number":"27605-76-1","ChEBI ID":"","Compound Name":"Probenazole","Ionization mode":"+","Mass":"245.0096","Retention Time":"4.498","Score":"75.3","KEGG ID":"C18483","MS1 Composite Spectrum":"(246.0169, 17622.66)(247.0203, 2172.2)(248.0171, 1400.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Procaterol +6.215","Annotations":"Procaterol [ C16 H22 N2 O3, overall=56.90, db=56.90, CAS ID=59828-07-8, METLIN ID=44346 ]","CAS Number":"59828-07-8","ChEBI ID":"","Compound Name":"Procaterol +6.215","Ionization mode":"+","Mass":"290.1634","Retention Time":"6.215","Score":"56.9","KEGG ID":"","MS1 Composite Spectrum":"(291.1707, 8827.74)(292.175, 3598.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Procaterol +7.089","Annotations":"Procaterol [ C16 H22 N2 O3, overall=62.16, db=62.16, CAS ID=59828-07-8, METLIN ID=44346 ]","CAS Number":"59828-07-8","ChEBI ID":"","Compound Name":"Procaterol +7.089","Ionization mode":"+","Mass":"290.1638","Retention Time":"7.089","Score":"62.16","KEGG ID":"","MS1 Composite Spectrum":"(291.1711, 3927.63)(292.176, 1392.29)(293.1733, 3159.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Progeldanamycin","Annotations":"Progeldanamycin [ C27 H41 N O6, overall=44.77, db=44.77, KEGG ID=C15823, METLIN ID=71105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Progeldanamycin","Ionization mode":"-","Mass":"475.2914","Retention Time":"10.602","Score":"44.77","KEGG ID":"C15823","MS1 Composite Spectrum":"(474.2841, 1858.38)(475.2858, 1121.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H41 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prohydrojasmon","Annotations":"Prohydrojasmon [ C15 H26 O3, overall=60.60, db=60.60, CAS ID=178602-66-9, KEGG ID=C18538, METLIN ID=72344 ]","CAS Number":"178602-66-9","ChEBI ID":"","Compound Name":"Prohydrojasmon","Ionization mode":"+","Mass":"271.2153","Retention Time":"11.185","Score":"60.6","KEGG ID":"C18538","MS1 Composite Spectrum":"(272.2225, 4094.83)(273.2239, 1285.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Promacyl +3.81","Annotations":"Promacyl [ C16 H23 N O3, overall=65.43, db=65.43, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ]","CAS Number":"34264-24-9","ChEBI ID":"","Compound Name":"Promacyl +3.81","Ionization mode":"+","Mass":"299.149","Retention Time":"3.81","Score":"65.43","KEGG ID":"C18955","MS1 Composite Spectrum":"(300.1563, 13400.06)(301.1702, 3160.52)(302.1553, 1334.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Promazine","Annotations":"Promazine [ C17 H20 N2 S, overall=56.69, db=56.69, CAS ID=58-40-2, KEGG ID=C07379, METLIN ID=2131 ]","CAS Number":"58-40-2","ChEBI ID":"","Compound Name":"Promazine","Ionization mode":"+","Mass":"301.1634","Retention Time":"3.418","Score":"56.69","KEGG ID":"C07379","MS1 Composite Spectrum":"(302.1706, 6710.18)(303.169, 1846.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propanoylagmatine","Annotations":"Propanoylagmatine [ C8 H18 N4 O, overall=56.88, db=56.88, KEGG ID=C02581, METLIN ID=65794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Propanoylagmatine","Ionization mode":"+","Mass":"186.1488","Retention Time":"3.215","Score":"56.88","KEGG ID":"C02581","MS1 Composite Spectrum":"(187.1561, 6889.5)(188.1687, 981.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propargite","Annotations":"Propargite [ C19 H26 O4 S, overall=29.34, db=29.34, CAS ID=2312-35-8, KEGG ID=C18602, METLIN ID=44577 ]","CAS Number":"2312-35-8","ChEBI ID":"","Compound Name":"Propargite","Ionization mode":"+","Mass":"350.1526","Retention Time":"3.687","Score":"29.34","KEGG ID":"C18602","MS1 Composite Spectrum":"(351.1597, 2437.92)(368.1866, 1550.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propham","Annotations":"Propham [ C10 H13 N O2, overall=68.29, db=68.29, CAS ID=122-42-9, KEGG ID=C18887, METLIN ID=72648 ]","CAS Number":"122-42-9","ChEBI ID":"","Compound Name":"Propham","Ionization mode":"+","Mass":"179.0952","Retention Time":"9.26","Score":"68.29","KEGG ID":"C18887","MS1 Composite Spectrum":"(180.1025, 17067.28)(181.1128, 2169.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propionylglycine +1.202","Annotations":"Propionylglycine [ C5 H9 N O3, overall=21.07, db=21.07, CAS ID=21709-90-0, METLIN ID=5749, HMP ID=HMDB00783 ]","CAS Number":"21709-90-0","ChEBI ID":"","Compound Name":"Propionylglycine +1.202","Ionization mode":"+","Mass":"148.0814","Retention Time":"1.202","Score":"21.07","KEGG ID":"","MS1 Composite Spectrum":"(149.0896, 3144.1)(297.1678, 1876.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O3","Frequency":"1","HMP ID":"HMDB00783","LMP ID":""},{"Metabolite":"Propionyl-L-carnitine","Annotations":"Propionyl-L-carnitine [ C10 H20 N O4, overall=45.91, db=45.91, CAS ID=20064-19-1, KEGG ID=C03017, METLIN ID=965 ]","CAS Number":"20064-19-1","ChEBI ID":"","Compound Name":"Propionyl-L-carnitine","Ionization mode":"+","Mass":"200.105","Retention Time":"4.009","Score":"45.91","KEGG ID":"C03017","MS1 Composite Spectrum":"(201.1102, 1854.84)(218.1393, 5919.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propionyl-L-carnitine +4.672","Annotations":"Propionyl-L-carnitine [ C10 H20 N O4, overall=45.33, db=45.33, CAS ID=20064-19-1, KEGG ID=C03017, METLIN ID=965 ]","CAS Number":"20064-19-1","ChEBI ID":"","Compound Name":"Propionyl-L-carnitine +4.672","Ionization mode":"+","Mass":"200.1059","Retention Time":"4.672","Score":"45.33","KEGG ID":"C03017","MS1 Composite Spectrum":"(223.0961, 2926.81)(218.1394, 7205.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +3.43","Annotations":"Propoxur [ C11 H15 N O3, overall=51.07, db=51.07, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +3.43","Ionization mode":"+","Mass":"192.08","Retention Time":"3.43","Score":"51.07","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1143, 4950.19)(211.1144, 1258.81)(402.1895, 1684.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +3.502","Annotations":"Propoxur [ C11 H15 N O3, overall=81.40, db=81.40, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +3.502","Ionization mode":"+","Mass":"209.1059","Retention Time":"3.502","Score":"81.4","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1132, 57795.63)(211.1163, 9263.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propranolol glucuronide","Annotations":"Propranolol glucuronide [ C22 H29 N O8, overall=60.09, db=60.09, CAS ID=66322-66-5, METLIN ID=2174 ]","CAS Number":"66322-66-5","ChEBI ID":"","Compound Name":"Propranolol glucuronide","Ionization mode":"+","Mass":"435.1904","Retention Time":"5.018","Score":"60.09","KEGG ID":"","MS1 Composite Spectrum":"(436.1977, 3851.53)(437.2007, 1625.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H29 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propranolol glucuronide +5.213","Annotations":"Propranolol glucuronide [ C22 H29 N O8, overall=75.22, db=75.22, CAS ID=66322-66-5, METLIN ID=2174 ]","CAS Number":"66322-66-5","ChEBI ID":"","Compound Name":"Propranolol glucuronide +5.213","Ionization mode":"+","Mass":"435.1891","Retention Time":"5.213","Score":"75.22","KEGG ID":"","MS1 Composite Spectrum":"(436.1963, 7845.5)(437.1994, 2413.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H29 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Proscillaridin A -6.892","Annotations":"Proscillaridin A [ C30 H42 O8, overall=74.35, db=74.35, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -6.892","Ionization mode":"-","Mass":"590.3089","Retention Time":"6.892","Score":"74.35","KEGG ID":"C12816","MS1 Composite Spectrum":"(1179.6135, 677.09)(1180.6133, 605.51)(589.3016, 52594.39)(590.3049, 18859.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"Proscillaridin A -8.878","Annotations":"Proscillaridin A [ C30 H42 O8, overall=74.76, db=74.76, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -8.878","Ionization mode":"-","Mass":"590.3092","Retention Time":"8.878","Score":"74.76","KEGG ID":"C12816","MS1 Composite Spectrum":"(589.302, 2587.08)(590.3058, 775.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"Prosolanapyrone III +1.403","Annotations":"Prosolanapyrone III [ C18 H22 O4, overall=31.37, db=31.37, KEGG ID=C19934, METLIN ID=73438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prosolanapyrone III +1.403","Ionization mode":"+","Mass":"302.1505","Retention Time":"1.403","Score":"31.37","KEGG ID":"C19934","MS1 Composite Spectrum":"(325.1419, 2403.52)(303.1567, 2830.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prosopinine","Annotations":"Prosopinine [ C16 H33 N O3, overall=99.22, db=99.22, Lipid ID=LMSP01080049, METLIN ID=53949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prosopinine","Ionization mode":"+","Mass":"287.2463","Retention Time":"10.45","Score":"99.22","KEGG ID":"","MS1 Composite Spectrum":"(310.2358, 2778.43)(288.2535, 52574.68)(289.2569, 10271.11)(290.2598, 1576.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080049"},{"Metabolite":"Prosulfocarb","Annotations":"Prosulfocarb [ C14 H21 N O S, overall=32.11, db=32.11, CAS ID=52888-80-9, KEGG ID=C18760, METLIN ID=72532 ]","CAS Number":"52888-80-9","ChEBI ID":"","Compound Name":"Prosulfocarb","Ionization mode":"+","Mass":"251.1372","Retention Time":"1.322","Score":"32.11","KEGG ID":"C18760","MS1 Composite Spectrum":"(234.1345, 2216.36)(252.1438, 3125.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prothiocarb","Annotations":"Prothiocarb [ C8 H18 N2 O S, overall=52.35, db=52.35, CAS ID=19622-08-3, KEGG ID=C18943, METLIN ID=72703 ]","CAS Number":"19622-08-3","ChEBI ID":"","Compound Name":"Prothiocarb","Ionization mode":"+","Mass":"190.112","Retention Time":"4.493","Score":"52.35","KEGG ID":"C18943","MS1 Composite Spectrum":"(191.1192, 8301.0)(192.1278, 1590.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N2 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prothiocarb +1.042","Annotations":"Prothiocarb [ C8 H18 N2 O S, overall=47.18, db=47.18, CAS ID=19622-08-3, KEGG ID=C18943, METLIN ID=72703 ]","CAS Number":"19622-08-3","ChEBI ID":"","Compound Name":"Prothiocarb +1.042","Ionization mode":"+","Mass":"95.056","Retention Time":"1.042","Score":"47.18","KEGG ID":"C18943","MS1 Composite Spectrum":"(213.1035, 2668.66)(113.0893, 2427.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N2 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"protoporphyrin IX","Annotations":"protoporphyrin IX [ C34 H36 N4 O4, overall=72.94, db=72.94, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ]","CAS Number":"553-12-8","ChEBI ID":"","Compound Name":"protoporphyrin IX","Ionization mode":"+","Mass":"586.257","Retention Time":"1.411","Score":"72.94","KEGG ID":"C02191","MS1 Composite Spectrum":"(587.2643, 5176.25)(588.2665, 1791.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H36 N4 O4","Frequency":"1","HMP ID":"HMDB00241","LMP ID":""},{"Metabolite":"protoporphyrin IX -8.266","Annotations":"protoporphyrin IX [ C34 H36 N4 O4, overall=66.32, db=66.32, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ]","CAS Number":"553-12-8","ChEBI ID":"","Compound Name":"protoporphyrin IX -8.266","Ionization mode":"-","Mass":"564.2742","Retention Time":"8.266","Score":"66.32","KEGG ID":"C02191","MS1 Composite Spectrum":"(563.2669, 1758.76)(564.2713, 820.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H36 N4 O4","Frequency":"1","HMP ID":"HMDB00241","LMP ID":""},{"Metabolite":"Protoveratrine A","Annotations":"Protoveratrine A [ C41 H63 N O14, overall=62.11, db=62.11, CAS ID=143-57-7, KEGG ID=C10815, METLIN ID=43918 ]","CAS Number":"143-57-7","ChEBI ID":"","Compound Name":"Protoveratrine A","Ionization mode":"+","Mass":"810.4512","Retention Time":"4.455","Score":"62.11","KEGG ID":"C10815","MS1 Composite Spectrum":"(811.4584, 3119.47)(812.4612, 1752.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H63 N O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PS(12:0/0:0)","Annotations":"PS(12:0/0:0) [ C18 H36 N O9 P, overall=48.63, db=48.63, Lipid ID=LMGP03050008, METLIN ID=78835 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(12:0/0:0)","Ionization mode":"+","Mass":"463.1926","Retention Time":"3.323","Score":"48.63","KEGG ID":"","MS1 Composite Spectrum":"(464.1998, 2820.74)(465.2025, 1185.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050008"},{"Metabolite":"PS(12:0/18:3(6Z,9Z,12Z))","Annotations":"PS(12:0/18:3(6Z,9Z,12Z)) [ C36 H64 N O10 P, overall=58.81, db=58.81, Lipid ID=LMGP03010054, METLIN ID=77718 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(12:0/18:3(6Z,9Z,12Z))","Ionization mode":"+","Mass":"701.43","Retention Time":"6.599","Score":"58.81","KEGG ID":"","MS1 Composite Spectrum":"(702.4373, 3297.99)(703.4386, 1445.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H64 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010054"},{"Metabolite":"PS(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PS(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C40 H66 N O10 P, overall=62.63, db=62.63, Lipid ID=LMGP03010937, METLIN ID=78601 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"751.4447","Retention Time":"6.59","Score":"62.63","KEGG ID":"","MS1 Composite Spectrum":"(752.452, 5914.79)(753.456, 2262.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H66 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010937"},{"Metabolite":"PS(14:1(9Z)/0:0)","Annotations":"PS(14:1(9Z)/0:0) [ C20 H38 N O9 P, overall=68.97, db=68.97, Lipid ID=LMGP03050032, METLIN ID=78859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(14:1(9Z)/0:0)","Ionization mode":"+","Mass":"489.2117","Retention Time":"5.878","Score":"68.97","KEGG ID":"","MS1 Composite Spectrum":"(490.2189, 6604.94)(491.222, 2048.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050032"},{"Metabolite":"PS(14:1(9Z)/0:0) +5.955","Annotations":"PS(14:1(9Z)/0:0) [ C20 H38 N O9 P, overall=60.87, db=60.87, Lipid ID=LMGP03050032, METLIN ID=78859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(14:1(9Z)/0:0) +5.955","Ionization mode":"+","Mass":"489.2111","Retention Time":"5.955","Score":"60.87","KEGG ID":"","MS1 Composite Spectrum":"(490.2184, 4117.07)(491.2202, 1619.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050032"},{"Metabolite":"PS(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))","Annotations":"PS(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) [ C40 H68 N O10 P, overall=57.43, db=57.43, Lipid ID=LMGP03010131, METLIN ID=77795 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))","Ionization mode":"+","Mass":"753.4594","Retention Time":"6.622","Score":"57.43","KEGG ID":"","MS1 Composite Spectrum":"(754.4666, 24780.9)(755.4687, 2026.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H68 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010131"},{"Metabolite":"PS(15:1(9Z)/17:1(9Z))","Annotations":"PS(15:1(9Z)/17:1(9Z)) [ C38 H70 N O10 P, overall=70.23, db=70.23, Lipid ID=LMGP03010170, METLIN ID=77834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(15:1(9Z)/17:1(9Z))","Ionization mode":"+","Mass":"753.4548","Retention Time":"6.225","Score":"70.23","KEGG ID":"","MS1 Composite Spectrum":"(754.4621, 7840.45)(755.4662, 2883.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H70 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010170"},{"Metabolite":"PS(16:0/0:0)","Annotations":"PS(16:0/0:0) [ C22 H44 N O9 P, overall=47.26, db=47.26, Lipid ID=LMGP03050002, METLIN ID=40830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(16:0/0:0)","Ionization mode":"-","Mass":"497.2795","Retention Time":"6.922","Score":"47.26","KEGG ID":"","MS1 Composite Spectrum":"(496.2722, 2135.62)(497.2742, 726.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050002"},{"Metabolite":"PS(16:0/0:0) -6.43","Annotations":"PS(16:0/0:0) [ C22 H44 N O9 P, overall=43.15, db=43.15, Lipid ID=LMGP03050002, METLIN ID=40830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(16:0/0:0) -6.43","Ionization mode":"-","Mass":"497.2795","Retention Time":"6.43","Score":"43.15","KEGG ID":"","MS1 Composite Spectrum":"(496.2722, 3218.05)(497.2754, 1168.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050002"},{"Metabolite":"PS(17:0/22:1(11Z)) +12.13","Annotations":"PS(17:0/22:1(11Z)) [ C45 H86 N O10 P, overall=38.39, db=38.39, Lipid ID=LMGP03010245, METLIN ID=77909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(17:0/22:1(11Z)) +12.13","Ionization mode":"+","Mass":"853.5763","Retention Time":"12.13","Score":"38.39","KEGG ID":"","MS1 Composite Spectrum":"(854.5835, 2752.47)(855.5852, 1685.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H86 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010245"},{"Metabolite":"PS(18:1(9Z)/0:0) -7.274","Annotations":"PS(18:1(9Z)/0:0) [ C24 H46 N O9 P, overall=46.61, db=46.61, Lipid ID=LMGP03050001, METLIN ID=40829 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:1(9Z)/0:0) -7.274","Ionization mode":"-","Mass":"569.2999","Retention Time":"7.274","Score":"46.61","KEGG ID":"","MS1 Composite Spectrum":"(568.2927, 3681.5)(569.2963, 1492.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H46 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050001"},{"Metabolite":"PS(18:2(9Z,12Z)/12:0)","Annotations":"PS(18:2(9Z,12Z)/12:0) [ C36 H66 N O10 P, overall=52.94, db=52.94, Lipid ID=LMGP03010340, METLIN ID=78004 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:2(9Z,12Z)/12:0)","Ionization mode":"-","Mass":"749.4521","Retention Time":"0.892","Score":"52.94","KEGG ID":"","MS1 Composite Spectrum":"(748.4448, 4359.9)(749.4547, 1871.55)(750.4444, 6642.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H66 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010340"},{"Metabolite":"PS(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PS(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C44 H70 N O10 P, overall=40.28, db=40.28, Lipid ID=LMGP03010390, METLIN ID=78054 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"820.4954","Retention Time":"12.464","Score":"40.28","KEGG ID":"","MS1 Composite Spectrum":"(821.5027, 5953.45)(822.5045, 1887.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H70 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010390"},{"Metabolite":"PS(20:1(11Z)/0:0)","Annotations":"PS(20:1(11Z)/0:0) [ C26 H50 N O9 P, overall=42.53, db=42.53, Lipid ID=LMGP03050020, METLIN ID=78847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(20:1(11Z)/0:0)","Ionization mode":"-","Mass":"611.3392","Retention Time":"7.598","Score":"42.53","KEGG ID":"","MS1 Composite Spectrum":"(610.3319, 1713.57)(611.34, 1101.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H50 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050020"},{"Metabolite":"PS(20:1(11Z)/14:0)","Annotations":"PS(20:1(11Z)/14:0) [ C40 H76 N O10 P, overall=45.92, db=45.92, Lipid ID=LMGP03010530, METLIN ID=78194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(20:1(11Z)/14:0)","Ionization mode":"+","Mass":"761.5208","Retention Time":"0.907","Score":"45.92","KEGG ID":"","MS1 Composite Spectrum":"(784.5111, 7398.13)(779.5528, 4784.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H76 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010530"},{"Metabolite":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z))","Annotations":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z)) [ C45 H74 N O10 P, overall=65.25, db=65.25, Lipid ID=LMGP03010825, METLIN ID=78489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z))","Ionization mode":"+","Mass":"841.4876","Retention Time":"5.516","Score":"65.25","KEGG ID":"","MS1 Composite Spectrum":"(842.4948, 4546.82)(843.4991, 2112.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H74 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010825"},{"Metabolite":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C50 H74 N O10 P, overall=47.56, db=47.56, Lipid ID=LMGP01030017, METLIN ID=76478 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"-","Mass":"879.5046","Retention Time":"10.59","Score":"47.56","KEGG ID":"","MS1 Composite Spectrum":"(878.4973, 1102.78)(879.4964, 910.53)(880.4951, 574.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H74 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP01030017"},{"Metabolite":"PS(O-20:0/16:0)","Annotations":"PS(O-20:0/16:0) [ C42 H84 N O9 P, overall=51.73, db=51.73, Lipid ID=LMGP03020070, METLIN ID=78717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-20:0/16:0)","Ionization mode":"+","Mass":"777.5937","Retention Time":"0.898","Score":"51.73","KEGG ID":"","MS1 Composite Spectrum":"(778.601, 6760.31)(779.6175, 2003.93)(780.5885, 6242.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H84 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03020070"},{"Metabolite":"PS(P-16:0/0:0)","Annotations":"PS(P-16:0/0:0) [ C22 H44 N O8 P, overall=70.24, db=70.24, Lipid ID=LMGP03070003, METLIN ID=78866 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/0:0)","Ionization mode":"+","Mass":"498.3068","Retention Time":"11.64","Score":"70.24","KEGG ID":"","MS1 Composite Spectrum":"(499.3141, 3531.37)(500.3178, 1227.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03070003"},{"Metabolite":"PS(P-18:0/0:0)","Annotations":"PS(P-18:0/0:0) [ C24 H48 N O8 P, overall=67.62, db=67.62, Lipid ID=LMGP03070002, METLIN ID=78865 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-18:0/0:0)","Ionization mode":"-","Mass":"555.3212","Retention Time":"7.645","Score":"67.62","KEGG ID":"","MS1 Composite Spectrum":"(554.3139, 7869.0)(555.3167, 2769.94)(556.3155, 852.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H48 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03070002"},{"Metabolite":"PS(P-18:0/0:0) +6.814","Annotations":"PS(P-18:0/0:0) [ C24 H48 N O8 P, overall=56.73, db=56.73, Lipid ID=LMGP03070002, METLIN ID=78865 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-18:0/0:0) +6.814","Ionization mode":"+","Mass":"509.314","Retention Time":"6.814","Score":"56.73","KEGG ID":"","MS1 Composite Spectrum":"(510.3213, 10370.92)(511.3236, 1437.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H48 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03070002"},{"Metabolite":"Pseudaminic acid","Annotations":"Pseudaminic acid [ C13 H22 N2 O8, overall=42.60, db=42.60, KEGG ID=C20082, METLIN ID=73533 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pseudaminic acid","Ionization mode":"+","Mass":"334.136","Retention Time":"4.663","Score":"42.6","KEGG ID":"C20082","MS1 Composite Spectrum":"(335.1436, 3816.93)(669.2753, 1205.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudaminic acid +1.007","Annotations":"Pseudaminic acid [ C13 H22 N2 O8, overall=77.58, db=77.58, KEGG ID=C20082, METLIN ID=73533 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pseudaminic acid +1.007","Ionization mode":"+","Mass":"334.1377","Retention Time":"1.007","Score":"77.58","KEGG ID":"C20082","MS1 Composite Spectrum":"(335.145, 8769.85)(336.1488, 1825.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudaminic acid -3.415","Annotations":"Pseudaminic acid [ C13 H22 N2 O8, overall=55.06, db=55.06, KEGG ID=C20082, METLIN ID=73533 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pseudaminic acid -3.415","Ionization mode":"-","Mass":"334.1383","Retention Time":"3.415","Score":"55.06","KEGG ID":"C20082","MS1 Composite Spectrum":"(333.131, 9848.27)(334.1353, 1536.45)(335.1281, 3256.11)(336.1291, 710.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudolycorine +4.255","Annotations":"Pseudolycorine [ C16 H19 N O4, overall=46.72, db=46.72, CAS ID=29429-03-6, KEGG ID=C12187, METLIN ID=69354 ]","CAS Number":"29429-03-6","ChEBI ID":"","Compound Name":"Pseudolycorine +4.255","Ionization mode":"+","Mass":"289.1323","Retention Time":"4.255","Score":"46.72","KEGG ID":"C12187","MS1 Composite Spectrum":"(290.1396, 2930.61)(291.1371, 1441.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudopelletierine","Annotations":"Pseudopelletierine [ C9 H15 N O, overall=65.19, db=65.19, CAS ID=552-70-5, KEGG ID=C10865, METLIN ID=64456 ]","CAS Number":"552-70-5","ChEBI ID":"","Compound Name":"Pseudopelletierine","Ionization mode":"+","Mass":"170.1419","Retention Time":"6.9","Score":"65.19","KEGG ID":"C10865","MS1 Composite Spectrum":"(171.1492, 8575.65)(172.1479, 1500.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudopelletierine +1.628","Annotations":"Pseudopelletierine [ C9 H15 N O, overall=43.02, db=43.02, CAS ID=552-70-5, KEGG ID=C10865, METLIN ID=64456 ]","CAS Number":"552-70-5","ChEBI ID":"","Compound Name":"Pseudopelletierine +1.628","Ionization mode":"+","Mass":"188.1532","Retention Time":"1.628","Score":"43.02","KEGG ID":"C10865","MS1 Composite Spectrum":"(171.1501, 3336.97)(189.1602, 1823.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudorhodomyrtoxin","Annotations":"Pseudorhodomyrtoxin [ C24 H28 O7, overall=65.09, db=65.09, CAS ID=24563-20-0, KEGG ID=C08951, METLIN ID=67298 ]","CAS Number":"24563-20-0","ChEBI ID":"","Compound Name":"Pseudorhodomyrtoxin","Ionization mode":"-","Mass":"428.1859","Retention Time":"7.007","Score":"65.09","KEGG ID":"C08951","MS1 Composite Spectrum":"(427.1786, 3415.56)(428.1819, 1071.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudouridine -1.094","Annotations":"Pseudouridine [ C9 H12 N2 O6, overall=53.68, db=53.68, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ]","CAS Number":"1445-07-4","ChEBI ID":"","Compound Name":"Pseudouridine -1.094","Ionization mode":"-","Mass":"290.075","Retention Time":"1.094","Score":"53.68","KEGG ID":"C02067","MS1 Composite Spectrum":"(289.0677, 4328.4)(290.0781, 628.17)(291.068, 1762.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O6","Frequency":"1","HMP ID":"HMDB00767","LMP ID":""},{"Metabolite":"Psilocybin","Annotations":"Psilocybin [ C12 H17 N2 O4 P, overall=59.91, db=59.91, CAS ID=520-52-5, KEGG ID=C07576, METLIN ID=66689 ]","CAS Number":"520-52-5","ChEBI ID":"","Compound Name":"Psilocybin","Ionization mode":"-","Mass":"330.0972","Retention Time":"5.595","Score":"59.91","KEGG ID":"C07576","MS1 Composite Spectrum":"(329.0899, 2538.71)(330.0931, 797.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N2 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PSN375963","Annotations":"PSN375963 [ C17 H23 N3 O, overall=67.50, db=67.50, CAS ID=388575-52-8, METLIN ID=64829 ]","CAS Number":"388575-52-8","ChEBI ID":"","Compound Name":"PSN375963","Ionization mode":"+","Mass":"307.1666","Retention Time":"3.716","Score":"67.5","KEGG ID":"","MS1 Composite Spectrum":"(308.1739, 17789.79)(309.1767, 1628.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PSN632408","Annotations":"PSN632408 [ C18 H24 N4 O4, overall=42.72, db=42.72, CAS ID=857652-30-3, METLIN ID=64655 ]","CAS Number":"857652-30-3","ChEBI ID":"","Compound Name":"PSN632408","Ionization mode":"+","Mass":"360.1806","Retention Time":"10.325","Score":"42.72","KEGG ID":"","MS1 Composite Spectrum":"(383.1703, 2003.64)(378.2139, 1646.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PSN632408 +10.371","Annotations":"PSN632408 [ C18 H24 N4 O4, overall=47.39, db=47.39, CAS ID=857652-30-3, METLIN ID=64655 ]","CAS Number":"857652-30-3","ChEBI ID":"","Compound Name":"PSN632408 +10.371","Ionization mode":"+","Mass":"360.1807","Retention Time":"10.371","Score":"47.39","KEGG ID":"","MS1 Composite Spectrum":"(383.1713, 1652.02)(378.2133, 1656.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PtdIns-(3,4,5)-P3 (1-stearoyl, 2-docosahexaenoyl)","Annotations":"PtdIns-(3,4,5)-P3 (1-stearoyl, 2-docosahexaenoyl) [ C49 H86 O22 P4, overall=51.82, db=51.82, METLIN ID=64903 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PtdIns-(3,4,5)-P3 (1-stearoyl, 2-docosahexaenoyl)","Ionization mode":"+","Mass":"1167.478","Retention Time":"3.433","Score":"51.82","KEGG ID":"","MS1 Composite Spectrum":"(1168.4854, 2981.46)(1169.4915, 1669.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H86 O22 P4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PtdIns-(5)-P1 (1,2-dipalmitoyl)","Annotations":"PtdIns-(5)-P1 (1,2-dipalmitoyl) [ C41 H80 O16 P2, overall=51.04, db=51.04, METLIN ID=63028 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PtdIns-(5)-P1 (1,2-dipalmitoyl)","Ionization mode":"+","Mass":"907.5179","Retention Time":"10.604","Score":"51.04","KEGG ID":"","MS1 Composite Spectrum":"(908.5252, 1926.18)(909.5236, 1037.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H80 O16 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Putrescine","Annotations":"Putrescine [ C4 H12 N2, overall=47.38, db=47.38, CAS ID=110-60-1, KEGG ID=C00134, METLIN ID=3226, HMP ID=HMDB01414 ]","CAS Number":"110-60-1","ChEBI ID":"","Compound Name":"Putrescine","Ionization mode":"+","Mass":"33.0595","Retention Time":"1.4","Score":"47.38","KEGG ID":"C00134","MS1 Composite Spectrum":"(56.0494, 2445.09)(89.1075, 2798.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H12 N2","Frequency":"1","HMP ID":"HMDB01414","LMP ID":""},{"Metabolite":"Pymetrozine +3.262","Annotations":"Pymetrozine [ C10 H11 N5 O, overall=45.19, db=45.19, CAS ID=123312-89-0, KEGG ID=C18590, METLIN ID=72391 ]","CAS Number":"123312-89-0","ChEBI ID":"","Compound Name":"Pymetrozine +3.262","Ionization mode":"+","Mass":"217.0965","Retention Time":"3.262","Score":"45.19","KEGG ID":"C18590","MS1 Composite Spectrum":"(240.0872, 1961.49)(218.1029, 3318.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyocyanine","Annotations":"Pyocyanine [ C13 H12 N2 O, overall=77.11, db=77.11, CAS ID=85-66-5, KEGG ID=C01748, METLIN ID=65644 ]","CAS Number":"85-66-5","ChEBI ID":"","Compound Name":"Pyocyanine","Ionization mode":"+","Mass":"229.1224","Retention Time":"4.418","Score":"77.11","KEGG ID":"C01748","MS1 Composite Spectrum":"(230.1297, 13118.72)(231.1331, 2634.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyracarbolid","Annotations":"Pyracarbolid [ C13 H15 N O2, overall=85.06, db=85.06, CAS ID=24691-76-7, KEGG ID=C18914, METLIN ID=72675 ]","CAS Number":"24691-76-7","ChEBI ID":"","Compound Name":"Pyracarbolid","Ionization mode":"-","Mass":"263.1153","Retention Time":"6.745","Score":"85.06","KEGG ID":"C18914","MS1 Composite Spectrum":"(262.108, 8586.42)(263.112, 1380.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrazinamide","Annotations":"Pyrazinamide [ C5 H5 N3 O, overall=81.40, db=81.40, CAS ID=98-96-4, KEGG ID=C01956, METLIN ID=2196 ]","CAS Number":"98-96-4","ChEBI ID":"","Compound Name":"Pyrazinamide","Ionization mode":"-","Mass":"169.0485","Retention Time":"4.781","Score":"81.4","KEGG ID":"C01956","MS1 Composite Spectrum":"(168.0413, 8555.89)(169.0461, 754.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyributicarb","Annotations":"Pyributicarb [ C18 H22 N2 O2 S, overall=52.90, db=52.90, CAS ID=88678-67-5, KEGG ID=C18422, METLIN ID=72230 ]","CAS Number":"88678-67-5","ChEBI ID":"","Compound Name":"Pyributicarb","Ionization mode":"-","Mass":"188.0746","Retention Time":"1.386","Score":"52.9","KEGG ID":"C18422","MS1 Composite Spectrum":"(375.1399, 2598.9)(376.1371, 955.11)(187.0684, 2565.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyridoxamine-5'-Phosphate","Annotations":"Pyridoxamine-5'-Phosphate [ C8 H13 N2 O5 P, overall=34.41, db=34.41, CAS ID=529-96-4, KEGG ID=C00647, METLIN ID=236 ]","CAS Number":"529-96-4","ChEBI ID":"","Compound Name":"Pyridoxamine-5'-Phosphate","Ionization mode":"-","Mass":"248.0531","Retention Time":"1.229","Score":"34.41","KEGG ID":"C00647","MS1 Composite Spectrum":"(247.047, 1920.42)(307.0658, 1208.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N2 O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyroquilon +3.979","Annotations":"Pyroquilon [ C11 H11 N O, overall=83.47, db=83.47, CAS ID=57369-32-1, KEGG ID=C18487, METLIN ID=72293 ]","CAS Number":"57369-32-1","ChEBI ID":"","Compound Name":"Pyroquilon +3.979","Ionization mode":"+","Mass":"156.0582","Retention Time":"3.979","Score":"83.47","KEGG ID":"C18487","MS1 Composite Spectrum":"(174.0921, 34281.53)(175.0956, 4782.41)(330.1465, 1347.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quercetagetin 5,6,7,3',4'-pentamethyl ether","Annotations":"Quercetagetin 5,6,7,3',4'-pentamethyl ether [ C20 H20 O8, overall=75.53, db=75.53, Lipid ID=LMPK12113019, METLIN ID=51431 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetagetin 5,6,7,3',4'-pentamethyl ether","Ionization mode":"-","Mass":"388.1141","Retention Time":"6.241","Score":"75.53","KEGG ID":"","MS1 Composite Spectrum":"(387.1069, 3675.28)(388.1122, 818.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113019"},{"Metabolite":"Quercetin 3-(2''-galoylrutinoside)","Annotations":"Quercetin 3-(2''-galoylrutinoside) [ C34 H34 O20, overall=25.08, db=25.08, Lipid ID=LMPK12110569, METLIN ID=49000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetin 3-(2''-galoylrutinoside)","Ionization mode":"+","Mass":"762.1587","Retention Time":"13.225","Score":"25.08","KEGG ID":"","MS1 Composite Spectrum":"(785.1476, 1806.25)(780.1928, 2854.46)(781.1936, 2112.35)(782.192, 1732.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H34 O20","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110569"},{"Metabolite":"Quercetin 3-O-(6-O-malonyl-?-D-glucoside)","Annotations":"Quercetin 3-O-(6-O-malonyl-?-D-glucoside) [ C24 H22 O15, overall=63.36, db=63.36, CAS ID=96862-01-0, KEGG ID=C12638, METLIN ID=64230 ]","CAS Number":"96862-01-0","ChEBI ID":"","Compound Name":"Quercetin 3-O-(6-O-malonyl-?-D-glucoside)","Ionization mode":"-","Mass":"596.1047","Retention Time":"7.791","Score":"63.36","KEGG ID":"C12638","MS1 Composite Spectrum":"(595.0974, 2046.19)(596.1005, 730.26)(597.0957, 1858.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside","Annotations":"Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside [ C31 H38 O16, overall=36.06, db=36.06, Lipid ID=LMPK12112764, METLIN ID=51178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside","Ionization mode":"-","Mass":"666.2112","Retention Time":"6.898","Score":"36.06","KEGG ID":"","MS1 Composite Spectrum":"(665.2039, 2073.62)(666.2063, 1003.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H38 O16","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112764"},{"Metabolite":"Queuine +2.659","Annotations":"Queuine [ C12 H15 N5 O3, overall=66.10, db=66.10, CAS ID=72496-59-4, KEGG ID=C01449, METLIN ID=65597 ]","CAS Number":"72496-59-4","ChEBI ID":"","Compound Name":"Queuine +2.659","Ionization mode":"+","Mass":"277.1162","Retention Time":"2.659","Score":"66.1","KEGG ID":"C01449","MS1 Composite Spectrum":"(278.1235, 4874.47)(279.1277, 1172.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quinacetol +4.446","Annotations":"Quinacetol [ C11 H9 N O2, overall=81.62, db=81.62, CAS ID=57130-91-3, KEGG ID=C18944, METLIN ID=72704 ]","CAS Number":"57130-91-3","ChEBI ID":"","Compound Name":"Quinacetol +4.446","Ionization mode":"+","Mass":"187.0641","Retention Time":"4.446","Score":"81.62","KEGG ID":"C18944","MS1 Composite Spectrum":"(188.0713, 37291.61)(189.0753, 5459.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quinamide Isopropylidene +1.689","Annotations":"Quinamide Isopropylidene [ C10 H17 N O5, overall=76.23, db=76.23, CAS ID=, METLIN ID=43826 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quinamide Isopropylidene +1.689","Ionization mode":"+","Mass":"231.1114","Retention Time":"1.689","Score":"76.23","KEGG ID":"","MS1 Composite Spectrum":"(232.1186, 7948.81)(233.1183, 1112.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quinaprilat","Annotations":"Quinaprilat [ C23 H26 N2 O5, overall=76.12, db=76.12, CAS ID=82768-85-2, METLIN ID=2217 ]","CAS Number":"82768-85-2","ChEBI ID":"","Compound Name":"Quinaprilat","Ionization mode":"+","Mass":"432.1676","Retention Time":"3.6","Score":"76.12","KEGG ID":"","MS1 Composite Spectrum":"(433.1749, 9442.45)(434.1788, 2332.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quinidine-10,11-dihydrodiol","Annotations":"Quinidine-10,11-dihydrodiol [ C20 H26 N2 O4, overall=60.56, db=60.56, CAS ID=80227-26-5, METLIN ID=2226 ]","CAS Number":"80227-26-5","ChEBI ID":"","Compound Name":"Quinidine-10,11-dihydrodiol","Ionization mode":"+","Mass":"358.1913","Retention Time":"7.138","Score":"60.56","KEGG ID":"","MS1 Composite Spectrum":"(359.1985, 6457.92)(360.1984, 2097.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quinoxaline","Annotations":"Quinoxaline [ C8 H6 N2, overall=68.74, db=68.74, CAS ID=91-19-0, KEGG ID=C18575, METLIN ID=72378 ]","CAS Number":"91-19-0","ChEBI ID":"","Compound Name":"Quinoxaline","Ionization mode":"+","Mass":"152.0346","Retention Time":"3.156","Score":"68.74","KEGG ID":"C18575","MS1 Composite Spectrum":"(153.0419, 8606.55)(154.0474, 1399.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ranunculin","Annotations":"Ranunculin [ C11 H16 O8, overall=70.57, db=70.57, CAS ID=644-69-9, KEGG ID=C08512, METLIN ID=67033 ]","CAS Number":"644-69-9","ChEBI ID":"","Compound Name":"Ranunculin","Ionization mode":"-","Mass":"276.085","Retention Time":"1.071","Score":"70.57","KEGG ID":"C08512","MS1 Composite Spectrum":"(275.0777, 5118.46)(276.0795, 844.89)(277.0798, 722.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Raucaffricine","Annotations":"Raucaffricine [ C27 H32 N2 O8, overall=60.77, db=60.77, CAS ID=31282-07-2, KEGG ID=C02074, METLIN ID=64344 ]","CAS Number":"31282-07-2","ChEBI ID":"","Compound Name":"Raucaffricine","Ionization mode":"-","Mass":"512.2159","Retention Time":"6.862","Score":"60.77","KEGG ID":"C02074","MS1 Composite Spectrum":"(511.2086, 5572.75)(512.2112, 1857.74)(513.2079, 1675.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Remikiren +6.137","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=54.42, db=54.42, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren +6.137","Ionization mode":"+","Mass":"647.3736","Retention Time":"6.137","Score":"54.42","KEGG ID":"C07465","MS1 Composite Spectrum":"(648.3809, 2801.95)(649.3838, 1756.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Repin","Annotations":"Repin [ C19 H22 O7, overall=66.31, db=66.31, CAS ID=11024-67-2, METLIN ID=85000 ]","CAS Number":"11024-67-2","ChEBI ID":"","Compound Name":"Repin","Ionization mode":"+","Mass":"362.1372","Retention Time":"5.751","Score":"66.31","KEGG ID":"","MS1 Composite Spectrum":"(385.1261, 4171.97)(380.1712, 6825.79)(381.1781, 1722.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Repin +5.517","Annotations":"Repin [ C19 H22 O7, overall=47.30, db=47.30, CAS ID=11024-67-2, METLIN ID=85000 ]","CAS Number":"11024-67-2","ChEBI ID":"","Compound Name":"Repin +5.517","Ionization mode":"+","Mass":"362.1364","Retention Time":"5.517","Score":"47.3","KEGG ID":"","MS1 Composite Spectrum":"(385.1258, 1764.01)(363.1435, 2361.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Repin -5.736","Annotations":"Repin [ C19 H22 O7, overall=76.50, db=76.50, CAS ID=11024-67-2, METLIN ID=85000 ]","CAS Number":"11024-67-2","ChEBI ID":"","Compound Name":"Repin -5.736","Ionization mode":"-","Mass":"362.1351","Retention Time":"5.736","Score":"76.5","KEGG ID":"","MS1 Composite Spectrum":"(361.1279, 5560.81)(362.1335, 1225.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Repin -6.115","Annotations":"Repin [ C19 H22 O7, overall=78.72, db=78.72, CAS ID=11024-67-2, METLIN ID=85000 ]","CAS Number":"11024-67-2","ChEBI ID":"","Compound Name":"Repin -6.115","Ionization mode":"-","Mass":"362.1353","Retention Time":"6.115","Score":"78.72","KEGG ID":"","MS1 Composite Spectrum":"(361.128, 11703.59)(362.1309, 2439.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Resolvin D4 +5.591","Annotations":"Resolvin D4 [ C22 H32 O5, overall=69.22, db=69.22, Lipid ID=LMFA04000009, METLIN ID=36433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Resolvin D4 +5.591","Ionization mode":"+","Mass":"376.2267","Retention Time":"5.591","Score":"69.22","KEGG ID":"","MS1 Composite Spectrum":"(377.234, 27782.62)(378.2367, 4737.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA04000009"},{"Metabolite":"Resolvin D4 +5.753","Annotations":"Resolvin D4 [ C22 H32 O5, overall=42.04, db=42.04, Lipid ID=LMFA04000009, METLIN ID=36433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Resolvin D4 +5.753","Ionization mode":"+","Mass":"376.226","Retention Time":"5.753","Score":"42.04","KEGG ID":"","MS1 Composite Spectrum":"(377.2337, 9809.35)(394.2563, 1796.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA04000009"},{"Metabolite":"Resolvin E2","Annotations":"Resolvin E2 [ C20 H30 O4, overall=59.86, db=59.86, Lipid ID=LMFA03070020, KEGG ID=C18173, METLIN ID=36355 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Resolvin E2","Ionization mode":"+","Mass":"356.1964","Retention Time":"7.572","Score":"59.86","KEGG ID":"C18173","MS1 Composite Spectrum":"(357.2037, 5406.22)(358.2097, 1888.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA03070020"},{"Metabolite":"Retinyl glucuronide","Annotations":"Retinyl glucuronide [ C26 H38 O7, overall=88.10, db=88.10, CAS ID=16639-19-3, METLIN ID=2273 ]","CAS Number":"16639-19-3","ChEBI ID":"","Compound Name":"Retinyl glucuronide","Ionization mode":"+","Mass":"462.2613","Retention Time":"6.89","Score":"88.1","KEGG ID":"","MS1 Composite Spectrum":"(445.2577, 12073.37)(446.2625, 4414.37)(463.2688, 13300.2)(464.2718, 4754.64)(465.2775, 1495.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Retinyl glucuronide +7.276","Annotations":"Retinyl glucuronide [ C26 H38 O7, overall=83.50, db=83.50, CAS ID=16639-19-3, METLIN ID=2273 ]","CAS Number":"16639-19-3","ChEBI ID":"","Compound Name":"Retinyl glucuronide +7.276","Ionization mode":"+","Mass":"462.2617","Retention Time":"7.276","Score":"83.5","KEGG ID":"","MS1 Composite Spectrum":"(463.2691, 12592.98)(464.2711, 4372.55)(465.2791, 1571.94)(925.529, 1932.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Retreversine","Annotations":"Retreversine [ C21 H27 N7 O, overall=81.39, db=81.39, METLIN ID=64635 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Retreversine","Ionization mode":"+","Mass":"415.2103","Retention Time":"5.609","Score":"81.39","KEGG ID":"","MS1 Composite Spectrum":"(416.2176, 7892.38)(417.2214, 2056.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N7 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Retronecine","Annotations":"Retronecine [ C8 H13 N O2, overall=87.57, db=87.57, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ]","CAS Number":"480-85-3","ChEBI ID":"","Compound Name":"Retronecine","Ionization mode":"+","Mass":"155.0946","Retention Time":"0.945","Score":"87.57","KEGG ID":"C06177","MS1 Composite Spectrum":"(333.1784, 2871.55)(173.1284, 79490.88)(174.1314, 8243.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Retronecine +4.491","Annotations":"Retronecine [ C8 H13 N O2, overall=57.49, db=57.49, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ]","CAS Number":"480-85-3","ChEBI ID":"","Compound Name":"Retronecine +4.491","Ionization mode":"+","Mass":"155.0949","Retention Time":"4.491","Score":"57.49","KEGG ID":"C06177","MS1 Composite Spectrum":"(156.1023, 9993.36)(157.104, 2607.99)(328.2228, 3555.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Retusoquinone +6.804","Annotations":"Retusoquinone [ C11 H12 O, overall=45.18, db=45.18, CAS ID=, METLIN ID=43959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Retusoquinone +6.804","Ionization mode":"+","Mass":"160.0902","Retention Time":"6.804","Score":"45.18","KEGG ID":"","MS1 Composite Spectrum":"(183.0787, 3965.8)(338.2166, 2778.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Retusoquinone +9.474","Annotations":"Retusoquinone [ C11 H12 O, overall=53.28, db=53.28, CAS ID=, METLIN ID=43959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Retusoquinone +9.474","Ionization mode":"+","Mass":"160.0893","Retention Time":"9.474","Score":"53.28","KEGG ID":"","MS1 Composite Spectrum":"(161.0966, 5349.1)(162.1023, 1351.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"RG-14620","Annotations":"RG-14620 [ C14 H8 Cl2 N2, overall=66.18, db=66.18, CAS ID=136831-49-7, METLIN ID=45245 ]","CAS Number":"136831-49-7","ChEBI ID":"","Compound Name":"RG-14620","Ionization mode":"-","Mass":"334.0264","Retention Time":"5.308","Score":"66.18","KEGG ID":"","MS1 Composite Spectrum":"(333.0191, 4368.08)(334.0216, 1154.5)(335.0168, 1567.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 Cl2 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rhizocticin A +4.872","Annotations":"Rhizocticin A [ C11 H22 N5 O6 P, overall=34.96, db=34.96, CAS ID=114301-25-6, KEGG ID=C17944, METLIN ID=63578 ]","CAS Number":"114301-25-6","ChEBI ID":"","Compound Name":"Rhizocticin A +4.872","Ionization mode":"+","Mass":"351.1323","Retention Time":"4.872","Score":"34.96","KEGG ID":"C17944","MS1 Composite Spectrum":"(374.1205, 1709.91)(369.1668, 2100.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N5 O6 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rifamycin","Annotations":"Rifamycin [ C37 H47 N O12, overall=48.20, db=48.20, Lipid ID=LMPK05000005, KEGG ID=C12044, METLIN ID=41003 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Rifamycin","Ionization mode":"+","Mass":"697.3136","Retention Time":"6.53","Score":"48.2","KEGG ID":"C12044","MS1 Composite Spectrum":"(698.3208, 2755.2)(699.3253, 1285.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H47 N O12","Frequency":"1","HMP ID":"","LMP ID":"LMPK05000005"},{"Metabolite":"Rifamycin +6.599","Annotations":"Rifamycin [ C37 H47 N O12, overall=38.70, db=38.70, Lipid ID=LMPK05000005, KEGG ID=C12044, METLIN ID=41003 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Rifamycin +6.599","Ionization mode":"+","Mass":"697.3134","Retention Time":"6.599","Score":"38.7","KEGG ID":"C12044","MS1 Composite Spectrum":"(698.3207, 3131.12)(699.3244, 1445.42)(700.3345, 1192.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H47 N O12","Frequency":"1","HMP ID":"","LMP ID":"LMPK05000005"},{"Metabolite":"Rifamycin Z","Annotations":"Rifamycin Z [ C35 H41 N O11, overall=58.49, db=58.49, CAS ID=79486-49-0, KEGG ID=C14723, METLIN ID=63722 ]","CAS Number":"79486-49-0","ChEBI ID":"","Compound Name":"Rifamycin Z","Ionization mode":"+","Mass":"651.2676","Retention Time":"6.96","Score":"58.49","KEGG ID":"C14723","MS1 Composite Spectrum":"(652.2749, 2076.27)(653.2771, 1328.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H41 N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ripazepam -3.931","Annotations":"Ripazepam [ C15 H16 N4 O, overall=68.55, db=68.55, CAS ID=26308-28-1, KEGG ID=C19518, METLIN ID=73201 ]","CAS Number":"26308-28-1","ChEBI ID":"","Compound Name":"Ripazepam -3.931","Ionization mode":"-","Mass":"314.1399","Retention Time":"3.931","Score":"68.55","KEGG ID":"C19518","MS1 Composite Spectrum":"(313.1326, 3343.49)(314.1354, 785.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin +5.181","Annotations":"Rishitin [ C14 H22 O2, overall=83.18, db=83.18, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin +5.181","Ionization mode":"+","Mass":"240.1731","Retention Time":"5.181","Score":"83.18","KEGG ID":"C09715","MS1 Composite Spectrum":"(223.1698, 23818.07)(224.1727, 4397.88)(241.1805, 4425.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin +8.914","Annotations":"Rishitin [ C14 H22 O2, overall=47.05, db=47.05, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin +8.914","Ionization mode":"+","Mass":"222.1626","Retention Time":"8.914","Score":"47.05","KEGG ID":"C09715","MS1 Composite Spectrum":"(223.1689, 2063.05)(240.1982, 1726.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin +8.92","Annotations":"Rishitin [ C14 H22 O2, overall=23.89, db=23.89, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin +8.92","Ionization mode":"+","Mass":"257.2015","Retention Time":"8.92","Score":"23.89","KEGG ID":"C09715","MS1 Composite Spectrum":"(240.1985, 2572.37)(258.2078, 1579.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin -9.541","Annotations":"Rishitin [ C14 H22 O2, overall=56.85, db=56.85, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin -9.541","Ionization mode":"-","Mass":"222.1609","Retention Time":"9.541","Score":"56.85","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1537, 2494.14)(222.1568, 824.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Risperidone -7.747","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=81.03, db=81.03, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone -7.747","Ionization mode":"-","Mass":"470.2323","Retention Time":"7.747","Score":"81.03","KEGG ID":"C07238","MS1 Composite Spectrum":"(469.225, 21355.88)(470.2282, 5859.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"1","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Rivastigmine","Annotations":"Rivastigmine [ C14 H22 N2 O2, overall=72.03, db=72.03, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ]","CAS Number":"123441-03-2","ChEBI ID":"","Compound Name":"Rivastigmine","Ionization mode":"+","Mass":"250.1689","Retention Time":"4.829","Score":"72.03","KEGG ID":"C11766","MS1 Composite Spectrum":"(251.1761, 6799.49)(252.1789, 1681.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rivastigmine +3.207","Annotations":"Rivastigmine [ C14 H22 N2 O2, overall=95.56, db=95.56, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ]","CAS Number":"123441-03-2","ChEBI ID":"","Compound Name":"Rivastigmine +3.207","Ionization mode":"+","Mass":"250.1692","Retention Time":"3.207","Score":"95.56","KEGG ID":"C11766","MS1 Composite Spectrum":"(251.1765, 349401.47)(252.1792, 56740.45)(253.1812, 5773.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rivastigmine -4.775","Annotations":"Rivastigmine [ C14 H22 N2 O2, overall=80.55, db=80.55, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ]","CAS Number":"123441-03-2","ChEBI ID":"","Compound Name":"Rivastigmine -4.775","Ionization mode":"-","Mass":"296.173","Retention Time":"4.775","Score":"80.55","KEGG ID":"C11766","MS1 Composite Spectrum":"(295.1657, 4182.96)(296.1687, 888.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ro 31-7549","Annotations":"Ro 31-7549 [ C24 H22 N4 O2, overall=79.51, db=79.51, CAS ID=138516-31-1, METLIN ID=45539 ]","CAS Number":"138516-31-1","ChEBI ID":"","Compound Name":"Ro 31-7549","Ionization mode":"-","Mass":"444.1803","Retention Time":"4.532","Score":"79.51","KEGG ID":"","MS1 Composite Spectrum":"(443.173, 3705.83)(444.1759, 1155.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"RO 40-5966 (Methylmibefradil Metabolite) +10.148","Annotations":"RO 40-5966 (Methylmibefradil Metabolite) [ C26 H34 F N3 O, overall=65.66, db=65.66, CAS ID=116666-60-5, METLIN ID=1280 ]","CAS Number":"116666-60-5","ChEBI ID":"","Compound Name":"RO 40-5966 (Methylmibefradil Metabolite) +10.148","Ionization mode":"+","Mass":"445.2481","Retention Time":"10.148","Score":"65.66","KEGG ID":"","MS1 Composite Spectrum":"(446.2554, 3866.24)(447.2728, 1317.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 F N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Robustaol A","Annotations":"Robustaol A [ C25 H30 O9, overall=62.07, db=62.07, CAS ID=78411-76-4, KEGG ID=C09968, METLIN ID=68054 ]","CAS Number":"78411-76-4","ChEBI ID":"","Compound Name":"Robustaol A","Ionization mode":"-","Mass":"474.1928","Retention Time":"1.616","Score":"62.07","KEGG ID":"C09968","MS1 Composite Spectrum":"(473.1857, 4177.54)(474.189, 1190.47)(519.191, 17122.48)(520.1951, 3245.72)(521.1961, 968.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Robustine","Annotations":"Robustine [ C12 H9 N O3, overall=73.48, db=73.48, CAS ID=2255-50-7, KEGG ID=C10736, METLIN ID=68536 ]","CAS Number":"2255-50-7","ChEBI ID":"","Compound Name":"Robustine","Ionization mode":"+","Mass":"215.06","Retention Time":"3.922","Score":"73.48","KEGG ID":"C10736","MS1 Composite Spectrum":"(216.0673, 12973.04)(217.071, 1757.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rosmarinine","Annotations":"Rosmarinine [ C18 H27 N O6, overall=77.16, db=77.16, CAS ID=520-65-0, KEGG ID=C10380, METLIN ID=68291 ]","CAS Number":"520-65-0","ChEBI ID":"","Compound Name":"Rosmarinine","Ionization mode":"+","Mass":"353.184","Retention Time":"4.726","Score":"77.16","KEGG ID":"C10380","MS1 Composite Spectrum":"(376.1734, 11684.9)(377.1755, 3270.65)(354.1912, 21293.43)(355.1939, 5591.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rosmarinine -4.715","Annotations":"Rosmarinine [ C18 H27 N O6, overall=73.62, db=73.62, CAS ID=520-65-0, KEGG ID=C10380, METLIN ID=68291 ]","CAS Number":"520-65-0","ChEBI ID":"","Compound Name":"Rosmarinine -4.715","Ionization mode":"-","Mass":"353.1828","Retention Time":"4.715","Score":"73.62","KEGG ID":"C10380","MS1 Composite Spectrum":"(352.1755, 4574.58)(353.1786, 1211.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rugosinone","Annotations":"Rugosinone [ C19 H15 N O6, overall=76.67, db=76.67, CAS ID=73609-04-8, KEGG ID=C09634, METLIN ID=67854 ]","CAS Number":"73609-04-8","ChEBI ID":"","Compound Name":"Rugosinone","Ionization mode":"-","Mass":"353.0917","Retention Time":"6.597","Score":"76.67","KEGG ID":"C09634","MS1 Composite Spectrum":"(352.0844, 4476.46)(353.087, 906.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H15 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rugosinone -6.944","Annotations":"Rugosinone [ C19 H15 N O6, overall=68.05, db=68.05, CAS ID=73609-04-8, KEGG ID=C09634, METLIN ID=67854 ]","CAS Number":"73609-04-8","ChEBI ID":"","Compound Name":"Rugosinone -6.944","Ionization mode":"-","Mass":"353.0924","Retention Time":"6.944","Score":"68.05","KEGG ID":"C09634","MS1 Composite Spectrum":"(352.0851, 5261.13)(353.0875, 1265.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H15 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rutaecarpine","Annotations":"Rutaecarpine [ C18 H13 N3 O, overall=47.20, db=47.20, CAS ID=84-26-4, KEGG ID=C09238, METLIN ID=67545 ]","CAS Number":"84-26-4","ChEBI ID":"","Compound Name":"Rutaecarpine","Ionization mode":"+","Mass":"287.1056","Retention Time":"1.622","Score":"47.2","KEGG ID":"C09238","MS1 Composite Spectrum":"(288.1128, 2412.27)(305.1394, 2144.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H13 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rutaecarpine +4.066","Annotations":"Rutaecarpine [ C18 H13 N3 O, overall=65.45, db=65.45, CAS ID=84-26-4, KEGG ID=C09238, METLIN ID=67545 ]","CAS Number":"84-26-4","ChEBI ID":"","Compound Name":"Rutaecarpine +4.066","Ionization mode":"+","Mass":"287.1039","Retention Time":"4.066","Score":"65.45","KEGG ID":"C09238","MS1 Composite Spectrum":"(288.1111, 7662.06)(289.1218, 1104.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H13 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ryanodine","Annotations":"Ryanodine [ C25 H35 N O9, overall=63.12, db=63.12, CAS ID=15662-33-6, KEGG ID=C08705, METLIN ID=67139 ]","CAS Number":"15662-33-6","ChEBI ID":"","Compound Name":"Ryanodine","Ionization mode":"-","Mass":"539.2348","Retention Time":"6.861","Score":"63.12","KEGG ID":"C08705","MS1 Composite Spectrum":"(538.2276, 4534.59)(539.2328, 1749.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S 1319","Annotations":"S 1319 [ C10 H12 N2 O3 S, overall=55.01, db=55.01, CAS ID=220752-37-4, KEGG ID=C16880, METLIN ID=71404 ]","CAS Number":"220752-37-4","ChEBI ID":"","Compound Name":"S 1319","Ionization mode":"-","Mass":"286.0619","Retention Time":"3.664","Score":"55.01","KEGG ID":"C16880","MS1 Composite Spectrum":"(285.0547, 2063.62)(286.0596, 744.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-(2,4-Dinitrophenyl)glutathione","Annotations":"S-(2,4-Dinitrophenyl)glutathione [ C16 H19 N5 O10 S, overall=53.45, db=53.45, CAS ID=26289-39-4, KEGG ID=C11175, METLIN ID=68892 ]","CAS Number":"26289-39-4","ChEBI ID":"","Compound Name":"S-(2,4-Dinitrophenyl)glutathione","Ionization mode":"-","Mass":"473.089","Retention Time":"6.391","Score":"53.45","KEGG ID":"C11175","MS1 Composite Spectrum":"(472.0817, 2686.58)(473.084, 924.84)(474.0789, 1332.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N5 O10 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-(2-Hydroxyethyl)-N-acetyl-L-cysteine","Annotations":"S-(2-Hydroxyethyl)-N-acetyl-L-cysteine [ C7 H13 N O4 S, overall=30.68, db=30.68, CAS ID=15060-26-1, KEGG ID=C14876, METLIN ID=70379 ]","CAS Number":"15060-26-1","ChEBI ID":"","Compound Name":"S-(2-Hydroxyethyl)-N-acetyl-L-cysteine","Ionization mode":"+","Mass":"185.0764","Retention Time":"1.396","Score":"30.68","KEGG ID":"C14876","MS1 Composite Spectrum":"(208.0659, 4334.01)(393.1401, 1676.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-(2-Methylbutanoyl)-dihydrolipoamide","Annotations":"S-(2-Methylbutanoyl)-dihydrolipoamide [ C13 H25 N O2 S2, overall=20.30, db=20.30, KEGG ID=C15979, METLIN ID=58574, HMP ID=HMDB06869 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-(2-Methylbutanoyl)-dihydrolipoamide","Ionization mode":"+","Mass":"291.1361","Retention Time":"3.686","Score":"20.3","KEGG ID":"C15979","MS1 Composite Spectrum":"(314.1261, 1465.51)(292.1433, 3747.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O2 S2","Frequency":"1","HMP ID":"HMDB06869","LMP ID":""},{"Metabolite":"S-(2-Methylbutanoyl)-dihydrolipoamide +1.354","Annotations":"S-(2-Methylbutanoyl)-dihydrolipoamide [ C13 H25 N O2 S2, overall=24.58, db=24.58, KEGG ID=C15979, METLIN ID=58574, HMP ID=HMDB06869 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-(2-Methylbutanoyl)-dihydrolipoamide +1.354","Ionization mode":"+","Mass":"291.1344","Retention Time":"1.354","Score":"24.58","KEGG ID":"C15979","MS1 Composite Spectrum":"(314.123, 2871.05)(292.1429, 2913.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O2 S2","Frequency":"1","HMP ID":"HMDB06869","LMP ID":""},{"Metabolite":"S-(2-Methylpropionyl)-dihydrolipoamide-E","Annotations":"S-(2-Methylpropionyl)-dihydrolipoamide-E [ C12 H23 N O2 S2, overall=52.09, db=52.09, KEGG ID=C15977, METLIN ID=58573, HMP ID=HMDB06868 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-(2-Methylpropionyl)-dihydrolipoamide-E","Ionization mode":"+","Mass":"294.1454","Retention Time":"1.39","Score":"52.09","KEGG ID":"C15977","MS1 Composite Spectrum":"(295.1527, 2461.77)(296.1502, 1350.9)(297.1518, 2530.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O2 S2","Frequency":"1","HMP ID":"HMDB06868","LMP ID":""},{"Metabolite":"S-(3-Methylbutanoyl)-dihydrolipoamide-E","Annotations":"S-(3-Methylbutanoyl)-dihydrolipoamide-E [ C13 H25 N O2 S2, overall=36.96, db=36.96, KEGG ID=C15975, METLIN ID=58572, HMP ID=HMDB06867 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-(3-Methylbutanoyl)-dihydrolipoamide-E","Ionization mode":"+","Mass":"291.133","Retention Time":"3.069","Score":"36.96","KEGG ID":"C15975","MS1 Composite Spectrum":"(292.1403, 4090.6)(293.1389, 1528.96)(294.1295, 1601.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O2 S2","Frequency":"1","HMP ID":"HMDB06867","LMP ID":""},{"Metabolite":"S-(Phenylacetothiohydroximoyl)-L-cysteine","Annotations":"S-(Phenylacetothiohydroximoyl)-L-cysteine [ C11 H14 N2 O3 S, overall=48.80, db=48.80, CAS ID=, KEGG ID=C17237, METLIN ID=64520 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-(Phenylacetothiohydroximoyl)-L-cysteine","Ionization mode":"+","Mass":"271.1011","Retention Time":"3.251","Score":"48.8","KEGG ID":"C17237","MS1 Composite Spectrum":"(272.1084, 7994.94)(273.1083, 2083.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S,S,S,-Tributylphosphorotrithioate","Annotations":"S,S,S,-Tributylphosphorotrithioate [ C12 H27 O P S3, overall=23.27, db=23.27, CAS ID=78-48-8, METLIN ID=44546 ]","CAS Number":"78-48-8","ChEBI ID":"","Compound Name":"S,S,S,-Tributylphosphorotrithioate","Ionization mode":"-","Mass":"314.0977","Retention Time":"1.389","Score":"23.27","KEGG ID":"","MS1 Composite Spectrum":"(313.0898, 2369.45)(314.0876, 947.65)(315.0767, 2023.98)(373.1123, 1449.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H27 O P S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-Acetyldihydrolipoamide-E","Annotations":"S-Acetyldihydrolipoamide-E [ C10 H19 N O2 S2, overall=23.43, db=23.43, KEGG ID=C16255, METLIN ID=58578, HMP ID=HMDB06878 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-Acetyldihydrolipoamide-E","Ionization mode":"+","Mass":"249.0889","Retention Time":"1.013","Score":"23.43","KEGG ID":"C16255","MS1 Composite Spectrum":"(272.0778, 4206.28)(267.1249, 1359.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O2 S2","Frequency":"1","HMP ID":"HMDB06878","LMP ID":""},{"Metabolite":"Sagittatoside B","Annotations":"Sagittatoside B [ C32 H38 O14, overall=39.95, db=39.95, Lipid ID=LMPK12112005, METLIN ID=50421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sagittatoside B","Ionization mode":"-","Mass":"646.2217","Retention Time":"6.905","Score":"39.95","KEGG ID":"","MS1 Composite Spectrum":"(645.2144, 3546.86)(646.2154, 1405.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H38 O14","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112005"},{"Metabolite":"Salermide","Annotations":"Salermide [ C26 H22 N2 O2, overall=61.72, db=61.72, CAS ID=1105698-15-4, METLIN ID=44841 ]","CAS Number":"1105698-15-4","ChEBI ID":"","Compound Name":"Salermide","Ionization mode":"+","Mass":"394.1706","Retention Time":"3.403","Score":"61.72","KEGG ID":"","MS1 Composite Spectrum":"(395.1778, 4261.1)(396.1776, 1560.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Salidroside","Annotations":"Salidroside [ C14 H20 O7, overall=46.83, db=46.83, CAS ID=10338-51-9, KEGG ID=C06046, METLIN ID=44847 ]","CAS Number":"10338-51-9","ChEBI ID":"","Compound Name":"Salidroside","Ionization mode":"+","Mass":"300.1216","Retention Time":"5.321","Score":"46.83","KEGG ID":"C06046","MS1 Composite Spectrum":"(323.1106, 7168.73)(301.1294, 3016.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Salidroside +0.987","Annotations":"Salidroside [ C14 H20 O7, overall=36.27, db=36.27, CAS ID=10338-51-9, KEGG ID=C06046, METLIN ID=44847 ]","CAS Number":"10338-51-9","ChEBI ID":"","Compound Name":"Salidroside +0.987","Ionization mode":"+","Mass":"300.1214","Retention Time":"0.987","Score":"36.27","KEGG ID":"C06046","MS1 Composite Spectrum":"(301.1301, 2973.08)(601.2458, 2571.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Salidroside +1.625","Annotations":"Salidroside [ C14 H20 O7, overall=47.91, db=47.91, CAS ID=10338-51-9, KEGG ID=C06046, METLIN ID=44847 ]","CAS Number":"10338-51-9","ChEBI ID":"","Compound Name":"Salidroside +1.625","Ionization mode":"+","Mass":"317.1472","Retention Time":"1.625","Score":"47.91","KEGG ID":"C06046","MS1 Composite Spectrum":"(318.1545, 4898.75)(319.1545, 1974.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Salsalate","Annotations":"Salsalate [ C14 H10 O5, overall=84.68, db=84.68, CAS ID=552-94-3, KEGG ID=D00428, METLIN ID=43330 ]","CAS Number":"552-94-3","ChEBI ID":"","Compound Name":"Salsalate","Ionization mode":"-","Mass":"258.0523","Retention Time":"7.338","Score":"84.68","KEGG ID":"D00428","MS1 Composite Spectrum":"(257.045, 3336.0)(258.0487, 554.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sarmentosin epoxide -1.067","Annotations":"Sarmentosin epoxide [ C11 H17 N O8, overall=57.98, db=57.98, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ]","CAS Number":"81907-02-0","ChEBI ID":"","Compound Name":"Sarmentosin epoxide -1.067","Ionization mode":"-","Mass":"291.095","Retention Time":"1.067","Score":"57.98","KEGG ID":"C08341","MS1 Composite Spectrum":"(290.0877, 3487.62)(291.0878, 797.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sarmentosin epoxide -1.312","Annotations":"Sarmentosin epoxide [ C11 H17 N O8, overall=29.95, db=29.95, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ]","CAS Number":"81907-02-0","ChEBI ID":"","Compound Name":"Sarmentosin epoxide -1.312","Ionization mode":"-","Mass":"291.0948","Retention Time":"1.312","Score":"29.95","KEGG ID":"C08341","MS1 Composite Spectrum":"(290.0876, 2852.58)(291.0804, 834.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sarpagine","Annotations":"Sarpagine [ C19 H22 N2 O2, overall=77.37, db=77.37, CAS ID=482-68-8, KEGG ID=C09239, METLIN ID=64351 ]","CAS Number":"482-68-8","ChEBI ID":"","Compound Name":"Sarpagine","Ionization mode":"+","Mass":"327.1955","Retention Time":"5.035","Score":"77.37","KEGG ID":"C09239","MS1 Composite Spectrum":"(328.2028, 5085.18)(329.2063, 1365.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sarracine +5.326","Annotations":"Sarracine [ C18 H27 N O5, overall=54.10, db=54.10, CAS ID=2492-09-3, KEGG ID=C10383, METLIN ID=68293 ]","CAS Number":"9/3/2492","ChEBI ID":"","Compound Name":"Sarracine +5.326","Ionization mode":"+","Mass":"337.1897","Retention Time":"5.326","Score":"54.1","KEGG ID":"C10383","MS1 Composite Spectrum":"(360.1797, 3083.4)(338.1965, 4910.46)(339.193, 1550.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Satratoxin H -9.058","Annotations":"Satratoxin H [ C29 H36 O9, overall=14.31, db=14.31, CAS ID=53126-64-0, KEGG ID=C20017, METLIN ID=73502 ]","CAS Number":"53126-64-0","ChEBI ID":"","Compound Name":"Satratoxin H -9.058","Ionization mode":"-","Mass":"528.2322","Retention Time":"9.058","Score":"14.31","KEGG ID":"C20017","MS1 Composite Spectrum":"(527.2273, 1081.96)(573.2287, 1537.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Saxitoxin","Annotations":"Saxitoxin [ C10 H17 N7 O4, overall=48.37, db=48.37, CAS ID=35523-89-8, KEGG ID=C13757, METLIN ID=69686 ]","CAS Number":"35523-89-8","ChEBI ID":"","Compound Name":"Saxitoxin","Ionization mode":"+","Mass":"299.1368","Retention Time":"1.153","Score":"48.37","KEGG ID":"C13757","MS1 Composite Spectrum":"(300.1453, 1972.87)(317.1705, 9706.42)(318.1705, 2669.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N7 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"SB 200646","Annotations":"SB 200646 [ C15 H14 N4 O, overall=24.86, db=24.86, CAS ID=143797-63-1, KEGG ID=C11739, METLIN ID=69188 ]","CAS Number":"143797-63-1","ChEBI ID":"","Compound Name":"SB 200646","Ionization mode":"+","Mass":"266.1186","Retention Time":"1.43","Score":"24.86","KEGG ID":"C11739","MS1 Composite Spectrum":"(289.1068, 5555.96)(284.1534, 5739.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"SB 206553","Annotations":"SB 206553 [ C17 H16 N4 O, overall=52.97, db=52.97, KEGG ID=C11740, METLIN ID=69189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"SB 206553","Ionization mode":"-","Mass":"292.1344","Retention Time":"5.452","Score":"52.97","KEGG ID":"C11740","MS1 Composite Spectrum":"(291.1271, 2179.5)(292.1243, 810.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"SB 218655 +1.398","Annotations":"SB 218655 [ C17 H16 F N5, overall=53.95, db=53.95, CAS ID=165806-51-9, KEGG ID=C14316, METLIN ID=69961 ]","CAS Number":"165806-51-9","ChEBI ID":"","Compound Name":"SB 218655 +1.398","Ionization mode":"+","Mass":"309.142","Retention Time":"1.398","Score":"53.95","KEGG ID":"C14316","MS1 Composite Spectrum":"(310.1493, 4225.31)(311.1484, 2205.35)(312.1481, 2518.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"SB 243213","Annotations":"SB 243213 [ C22 H19 F3 N4 O2, overall=73.87, db=73.87, KEGG ID=C11743, METLIN ID=69192 ]","CAS Number":"","ChEBI ID":"","Compound Name":"SB 243213","Ionization mode":"+","Mass":"445.1713","Retention Time":"3.154","Score":"73.87","KEGG ID":"C11743","MS1 Composite Spectrum":"(446.1785, 6065.36)(447.1872, 1366.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H19 F3 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"SB 431542","Annotations":"SB 431542 [ C22 H16 N4 O3, overall=31.07, db=31.07, CAS ID=301836-41-9, METLIN ID=45432 ]","CAS Number":"301836-41-9","ChEBI ID":"","Compound Name":"SB 431542","Ionization mode":"+","Mass":"401.1475","Retention Time":"1.397","Score":"31.07","KEGG ID":"","MS1 Composite Spectrum":"(402.1547, 3930.57)(403.1711, 2116.09)(404.1657, 1152.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Scandoside methyl ester","Annotations":"Scandoside methyl ester [ C17 H24 O11, overall=47.17, db=47.17, CAS ID=27530-67-2, KEGG ID=C09798, METLIN ID=67942 ]","CAS Number":"27530-67-2","ChEBI ID":"","Compound Name":"Scandoside methyl ester","Ionization mode":"-","Mass":"404.131","Retention Time":"1.613","Score":"47.17","KEGG ID":"C09798","MS1 Composite Spectrum":"(403.125, 2390.4)(385.1102, 996.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Schizandrin","Annotations":"Schizandrin [ C24 H32 O7, overall=64.51, db=64.51, CAS ID=7432-28-2, KEGG ID=C17064, METLIN ID=71534 ]","CAS Number":"7432-28-2","ChEBI ID":"","Compound Name":"Schizandrin","Ionization mode":"-","Mass":"432.2171","Retention Time":"5.683","Score":"64.51","KEGG ID":"C17064","MS1 Composite Spectrum":"(431.2099, 2731.1)(432.2128, 882.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Schizandrin C -6.747","Annotations":"Schizandrin C [ C22 H24 O6, overall=61.70, db=61.70, CAS ID=61301-33-5, KEGG ID=C10893, METLIN ID=68663 ]","CAS Number":"61301-33-5","ChEBI ID":"","Compound Name":"Schizandrin C -6.747","Ionization mode":"-","Mass":"384.1592","Retention Time":"6.747","Score":"61.7","KEGG ID":"C10893","MS1 Composite Spectrum":"(383.1519, 2518.72)(384.1572, 740.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Schizonepetoside E","Annotations":"Schizonepetoside E [ C16 H28 O8, overall=50.74, db=50.74, KEGG ID=C17638, METLIN ID=71835 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Schizonepetoside E","Ionization mode":"+","Mass":"370.1621","Retention Time":"1.618","Score":"50.74","KEGG ID":"C17638","MS1 Composite Spectrum":"(371.1694, 4017.82)(372.1688, 1840.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sciadopitysin","Annotations":"Sciadopitysin [ C33 H24 O10, overall=61.41, db=61.41, Lipid ID=LMPK12040006, KEGG ID=C10182, METLIN ID=47518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sciadopitysin","Ionization mode":"-","Mass":"640.1608","Retention Time":"8.254","Score":"61.41","KEGG ID":"C10182","MS1 Composite Spectrum":"(639.1536, 1915.42)(640.1556, 597.63)(641.1527, 675.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H24 O10","Frequency":"1","HMP ID":"","LMP ID":"LMPK12040006"},{"Metabolite":"Sciadopitysin +6.714","Annotations":"Sciadopitysin [ C33 H24 O10, overall=56.21, db=56.21, Lipid ID=LMPK12040006, KEGG ID=C10182, METLIN ID=47518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sciadopitysin +6.714","Ionization mode":"+","Mass":"602.1204","Retention Time":"6.714","Score":"56.21","KEGG ID":"C10182","MS1 Composite Spectrum":"(603.1276, 19431.64)(604.1304, 1363.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H24 O10","Frequency":"1","HMP ID":"","LMP ID":"LMPK12040006"},{"Metabolite":"Scillaren A","Annotations":"Scillaren A [ C36 H52 O13, overall=63.41, db=63.41, Lipid ID=LMST01130005, KEGG ID=C08879, METLIN ID=57797 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Scillaren A","Ionization mode":"+","Mass":"692.3415","Retention Time":"6.79","Score":"63.41","KEGG ID":"C08879","MS1 Composite Spectrum":"(693.3488, 4060.66)(694.3533, 1940.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H52 O13","Frequency":"1","HMP ID":"","LMP ID":"LMST01130005"},{"Metabolite":"Sclerotiorin","Annotations":"Sclerotiorin [ C21 H23 Cl O5, overall=79.29, db=79.29, CAS ID=549-23-5, METLIN ID=62989 ]","CAS Number":"549-23-5","ChEBI ID":"","Compound Name":"Sclerotiorin","Ionization mode":"-","Mass":"436.1303","Retention Time":"7.624","Score":"79.29","KEGG ID":"","MS1 Composite Spectrum":"(435.123, 3960.59)(436.1256, 926.44)(437.1219, 1036.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 Cl O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Scopolamine N-oxide","Annotations":"Scopolamine N-oxide [ C17 H21 N O5, overall=64.20, db=64.20, CAS ID=6106-81-6, METLIN ID=4082 ]","CAS Number":"6106-81-6","ChEBI ID":"","Compound Name":"Scopolamine N-oxide","Ionization mode":"+","Mass":"319.141","Retention Time":"3.568","Score":"64.2","KEGG ID":"","MS1 Composite Spectrum":"(320.1483, 5202.23)(321.1515, 1640.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Scopolamine N-oxide +5.979","Annotations":"Scopolamine N-oxide [ C17 H21 N O5, overall=71.21, db=71.21, CAS ID=6106-81-6, METLIN ID=4082 ]","CAS Number":"6106-81-6","ChEBI ID":"","Compound Name":"Scopolamine N-oxide +5.979","Ionization mode":"+","Mass":"336.1688","Retention Time":"5.979","Score":"71.21","KEGG ID":"","MS1 Composite Spectrum":"(337.1761, 7483.95)(338.1774, 2038.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Scorpioidin","Annotations":"Scorpioidin [ C16 H20 O4, overall=35.57, db=35.57, CAS ID=76045-40-4, KEGG ID=C09548, METLIN ID=67795 ]","CAS Number":"76045-40-4","ChEBI ID":"","Compound Name":"Scorpioidin","Ionization mode":"+","Mass":"276.1371","Retention Time":"9.487","Score":"35.57","KEGG ID":"C09548","MS1 Composite Spectrum":"(277.1429, 1974.62)(294.1719, 2945.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside)","Annotations":"Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside) [ C31 H36 O16, overall=74.83, db=74.83, Lipid ID=LMPK12111139, METLIN ID=49564 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside)","Ionization mode":"-","Mass":"664.2003","Retention Time":"3.332","Score":"74.83","KEGG ID":"","MS1 Composite Spectrum":"(663.193, 5193.43)(664.1968, 1418.44)(665.192, 862.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H36 O16","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111139"},{"Metabolite":"Secogalioside","Annotations":"Secogalioside [ C17 H24 O12, overall=65.68, db=65.68, CAS ID=61774-57-0, KEGG ID=C11674, METLIN ID=69151 ]","CAS Number":"61774-57-0","ChEBI ID":"","Compound Name":"Secogalioside","Ionization mode":"-","Mass":"420.1259","Retention Time":"1.385","Score":"65.68","KEGG ID":"C11674","MS1 Composite Spectrum":"(419.1181, 5582.02)(420.1221, 1587.64)(465.1283, 800.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=80.38, db=80.38, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol","Ionization mode":"+","Mass":"438.1526","Retention Time":"4.927","Score":"80.38","KEGG ID":"C17484","MS1 Composite Spectrum":"(461.1415, 8505.26)(462.1453, 2131.97)(439.1607, 3179.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Selamectin","Annotations":"Selamectin [ C43 H63 N O11, overall=44.95, db=44.95, CAS ID=165108-07-6, METLIN ID=44365 ]","CAS Number":"165108-07-6","ChEBI ID":"","Compound Name":"Selamectin","Ionization mode":"-","Mass":"829.466","Retention Time":"0.882","Score":"44.95","KEGG ID":"","MS1 Composite Spectrum":"(828.4588, 5206.36)(829.4481, 1085.1)(830.4524, 6156.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H63 N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Selenocystine","Annotations":"Selenocystine [ C6 H12 N2 O4 Se2, overall=29.53, db=29.53, KEGG ID=C05704, METLIN ID=66329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Selenocystine","Ionization mode":"+","Mass":"306.8944","Retention Time":"0.873","Score":"29.53","KEGG ID":"C05704","MS1 Composite Spectrum":"(324.9293, 6783.7)(631.8164, 3168.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O4 Se2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Semustine","Annotations":"Semustine [ C10 H18 Cl N3 O2, overall=47.50, db=47.50, CAS ID=13909-09-6, KEGG ID=C07640, METLIN ID=44131 ]","CAS Number":"13909-09-6","ChEBI ID":"","Compound Name":"Semustine","Ionization mode":"+","Mass":"247.109","Retention Time":"3.69","Score":"47.5","KEGG ID":"C07640","MS1 Composite Spectrum":"(270.0985, 1270.87)(248.1162, 3005.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 Cl N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Senaetnine","Annotations":"Senaetnine [ C20 H23 N O7, overall=81.90, db=81.90, CAS ID=64191-69-1, KEGG ID=C10386, METLIN ID=68294 ]","CAS Number":"64191-69-1","ChEBI ID":"","Compound Name":"Senaetnine","Ionization mode":"+","Mass":"389.1479","Retention Time":"3.774","Score":"81.9","KEGG ID":"C10386","MS1 Composite Spectrum":"(390.1552, 8362.67)(391.1591, 1938.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Senaetnine +1.394","Annotations":"Senaetnine [ C20 H23 N O7, overall=62.03, db=62.03, CAS ID=64191-69-1, KEGG ID=C10386, METLIN ID=68294 ]","CAS Number":"64191-69-1","ChEBI ID":"","Compound Name":"Senaetnine +1.394","Ionization mode":"+","Mass":"406.1757","Retention Time":"1.394","Score":"62.03","KEGG ID":"C10386","MS1 Composite Spectrum":"(407.183, 5015.9)(408.1868, 1922.19)(409.1828, 1629.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Senaetnine +4.322","Annotations":"Senaetnine [ C20 H23 N O7, overall=96.67, db=96.67, CAS ID=64191-69-1, KEGG ID=C10386, METLIN ID=68294 ]","CAS Number":"64191-69-1","ChEBI ID":"","Compound Name":"Senaetnine +4.322","Ionization mode":"+","Mass":"389.1475","Retention Time":"4.322","Score":"96.67","KEGG ID":"C10386","MS1 Composite Spectrum":"(390.1548, 35954.71)(391.1584, 7969.52)(392.1649, 1882.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Senaetnine -3.514","Annotations":"Senaetnine [ C20 H23 N O7, overall=66.43, db=66.43, CAS ID=64191-69-1, KEGG ID=C10386, METLIN ID=68294 ]","CAS Number":"64191-69-1","ChEBI ID":"","Compound Name":"Senaetnine -3.514","Ionization mode":"-","Mass":"389.1466","Retention Time":"3.514","Score":"66.43","KEGG ID":"C10386","MS1 Composite Spectrum":"(388.1393, 2397.71)(389.141, 736.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sennoside D","Annotations":"Sennoside D [ C42 H40 O19, overall=39.27, db=39.27, CAS ID=37271-17-3, KEGG ID=C16798, METLIN ID=71350 ]","CAS Number":"37271-17-3","ChEBI ID":"","Compound Name":"Sennoside D","Ionization mode":"+","Mass":"870.1928","Retention Time":"6.83","Score":"39.27","KEGG ID":"C16798","MS1 Composite Spectrum":"(871.2001, 2884.89)(872.202, 1234.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H40 O19","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Arg","Annotations":"Ser Arg [ C9 H19 N5 O4, overall=44.70, db=44.70, METLIN ID=23855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Arg","Ionization mode":"+","Mass":"139.0863","Retention Time":"3.334","Score":"44.7","KEGG ID":"","MS1 Composite Spectrum":"(140.0946, 5751.58)(279.1784, 7531.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Asn Thr","Annotations":"Ser Asn Thr [ C11 H20 N4 O7, overall=51.57, db=51.57, METLIN ID=16004 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Asn Thr","Ionization mode":"-","Mass":"366.1406","Retention Time":"4.337","Score":"51.57","KEGG ID":"","MS1 Composite Spectrum":"(365.1333, 2242.97)(366.1356, 751.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Gln Gln","Annotations":"Ser Gln Gln [ C13 H23 N5 O7, overall=55.22, db=55.22, METLIN ID=23394 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Gln Gln","Ionization mode":"-","Mass":"361.1575","Retention Time":"3.417","Score":"55.22","KEGG ID":"","MS1 Composite Spectrum":"(360.1502, 3349.87)(361.1517, 842.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Gly Ser","Annotations":"Ser Gly Ser [ C8 H15 N3 O6, overall=32.91, db=32.91, METLIN ID=22939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Gly Ser","Ionization mode":"+","Mass":"266.1203","Retention Time":"5.397","Score":"32.91","KEGG ID":"","MS1 Composite Spectrum":"(267.1276, 5380.62)(268.1256, 2301.77)(269.1362, 1636.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser His His +5.527","Annotations":"Ser His His [ C15 H21 N7 O5, overall=28.97, db=28.97, METLIN ID=22669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser His His +5.527","Ionization mode":"+","Mass":"379.1634","Retention Time":"5.527","Score":"28.97","KEGG ID":"","MS1 Composite Spectrum":"(402.1528, 2747.58)(380.1706, 4049.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N7 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser His His +5.567","Annotations":"Ser His His [ C15 H21 N7 O5, overall=54.99, db=54.99, METLIN ID=22669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser His His +5.567","Ionization mode":"+","Mass":"379.1629","Retention Time":"5.567","Score":"54.99","KEGG ID":"","MS1 Composite Spectrum":"(402.1524, 7125.25)(403.1579, 1538.11)(380.17, 9107.71)(381.1749, 2341.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N7 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser His Lys","Annotations":"Ser His Lys [ C15 H26 N6 O5, overall=79.65, db=79.65, METLIN ID=19816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser His Lys","Ionization mode":"-","Mass":"370.1977","Retention Time":"6.116","Score":"79.65","KEGG ID":"","MS1 Composite Spectrum":"(369.1904, 7496.32)(370.1936, 1539.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Lys Ile","Annotations":"Ser Lys Ile [ C15 H30 N4 O5, overall=80.93, db=80.93, METLIN ID=19856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Lys Ile","Ionization mode":"+","Mass":"346.2219","Retention Time":"1.338","Score":"80.93","KEGG ID":"","MS1 Composite Spectrum":"(347.2292, 8992.57)(348.2331, 1932.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H30 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Lys Ile +0.95","Annotations":"Ser Lys Ile [ C15 H30 N4 O5, overall=79.38, db=79.38, METLIN ID=19856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Lys Ile +0.95","Ionization mode":"+","Mass":"346.2213","Retention Time":"0.95","Score":"79.38","KEGG ID":"","MS1 Composite Spectrum":"(347.2286, 13029.74)(348.2313, 3033.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H30 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Met Asp","Annotations":"Ser Met Asp [ C12 H21 N3 O7 S, overall=57.86, db=57.86, METLIN ID=21489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Met Asp","Ionization mode":"-","Mass":"397.1126","Retention Time":"1.64","Score":"57.86","KEGG ID":"","MS1 Composite Spectrum":"(396.1053, 3305.01)(397.1172, 1133.59)(398.1046, 1342.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Met Leu","Annotations":"Ser Met Leu [ C14 H27 N3 O5 S, overall=43.65, db=43.65, METLIN ID=17184 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Met Leu","Ionization mode":"+","Mass":"349.165","Retention Time":"3.903","Score":"43.65","KEGG ID":"","MS1 Composite Spectrum":"(350.1698, 1625.1)(367.1998, 2935.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Thr","Annotations":"Ser Thr [ C7 H14 N2 O5, overall=47.51, db=47.51, METLIN ID=23829 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Thr","Ionization mode":"+","Mass":"206.0901","Retention Time":"3.292","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(207.0977, 4855.48)(413.1862, 3103.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Thr Ile","Annotations":"Ser Thr Ile [ C13 H25 N3 O6, overall=56.50, db=56.50, METLIN ID=17566 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Thr Ile","Ionization mode":"+","Mass":"319.1746","Retention Time":"4.429","Score":"56.5","KEGG ID":"","MS1 Composite Spectrum":"(320.1819, 2839.79)(321.1861, 1217.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Val Val","Annotations":"Ser Val Val [ C13 H25 N3 O5, overall=85.67, db=85.67, METLIN ID=20470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Val Val","Ionization mode":"+","Mass":"303.1792","Retention Time":"3.576","Score":"85.67","KEGG ID":"","MS1 Composite Spectrum":"(304.1865, 11230.66)(305.1889, 1744.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Val Val +4.067","Annotations":"Ser Val Val [ C13 H25 N3 O5, overall=47.07, db=47.07, METLIN ID=20470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Val Val +4.067","Ionization mode":"+","Mass":"303.179","Retention Time":"4.067","Score":"47.07","KEGG ID":"","MS1 Composite Spectrum":"(326.1682, 1328.96)(304.1863, 5659.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Abu-OH","Annotations":"Ser-Abu-OH [ C13 H16 N2 O7, overall=66.69, db=66.69, METLIN ID=65283 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Abu-OH","Ionization mode":"+","Mass":"329.1203","Retention Time":"7.195","Score":"66.69","KEGG ID":"","MS1 Composite Spectrum":"(330.1276, 8787.43)(331.1336, 1778.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Gly-OH","Annotations":"Ser-Gly-OH [ C11 H12 N2 O7, overall=73.54, db=73.54, METLIN ID=65063 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Gly-OH","Ionization mode":"+","Mass":"301.0922","Retention Time":"4.953","Score":"73.54","KEGG ID":"","MS1 Composite Spectrum":"(302.0995, 35121.77)(303.1025, 6015.97)(304.0973, 3789.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Gly-OH +5.244","Annotations":"Ser-Gly-OH [ C11 H12 N2 O7, overall=69.42, db=69.42, METLIN ID=65063 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Gly-OH +5.244","Ionization mode":"+","Mass":"301.0923","Retention Time":"5.244","Score":"69.42","KEGG ID":"","MS1 Composite Spectrum":"(302.0995, 10795.04)(303.1033, 1973.36)(304.0995, 1338.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sericetin Diacetate","Annotations":"Sericetin Diacetate [ C29 H28 O7, overall=63.98, db=63.98, CAS ID=, METLIN ID=43609 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sericetin Diacetate","Ionization mode":"-","Mass":"534.1901","Retention Time":"10.005","Score":"63.98","KEGG ID":"","MS1 Composite Spectrum":"(533.1828, 2587.94)(534.1872, 1110.85)(535.183, 1026.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ile-OH +1.103","Annotations":"Ser-Ile-OH [ C15 H20 N2 O7, overall=59.01, db=59.01, METLIN ID=65243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ile-OH +1.103","Ionization mode":"+","Mass":"357.1538","Retention Time":"1.103","Score":"59.01","KEGG ID":"","MS1 Composite Spectrum":"(358.1611, 6156.49)(359.1672, 1731.97)(360.1602, 1203.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ile-OH +1.629","Annotations":"Ser-Ile-OH [ C15 H20 N2 O7, overall=67.82, db=67.82, METLIN ID=65243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ile-OH +1.629","Ionization mode":"+","Mass":"357.1534","Retention Time":"1.629","Score":"67.82","KEGG ID":"","MS1 Composite Spectrum":"(340.15, 2889.97)(358.1607, 5873.26)(359.1654, 2943.41)(360.1665, 4360.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Lys-OH","Annotations":"Ser-Lys-OH [ C15 H21 N3 O7, overall=47.57, db=47.57, METLIN ID=65263 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Lys-OH","Ionization mode":"+","Mass":"355.139","Retention Time":"1.401","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(356.1475, 2032.52)(373.1719, 3334.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Met-OH -3.484","Annotations":"Ser-Met-OH [ C14 H18 N2 O7 S, overall=89.53, db=89.53, METLIN ID=65183 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Met-OH -3.484","Ionization mode":"-","Mass":"358.0826","Retention Time":"3.484","Score":"89.53","KEGG ID":"","MS1 Composite Spectrum":"(357.0753, 13419.32)(358.0778, 2907.99)(359.0724, 1152.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Serratine","Annotations":"Serratine [ C16 H25 N O3, overall=82.56, db=82.56, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ]","CAS Number":"15252-93-4","ChEBI ID":"","Compound Name":"Serratine","Ionization mode":"+","Mass":"279.1838","Retention Time":"2.99","Score":"82.56","KEGG ID":"C09901","MS1 Composite Spectrum":"(280.1911, 11215.07)(281.195, 2354.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Serratine +3.1","Annotations":"Serratine [ C16 H25 N O3, overall=81.56, db=81.56, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ]","CAS Number":"15252-93-4","ChEBI ID":"","Compound Name":"Serratine +3.1","Ionization mode":"+","Mass":"279.1838","Retention Time":"3.1","Score":"81.56","KEGG ID":"C09901","MS1 Composite Spectrum":"(280.1911, 20195.09)(281.1937, 4439.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Serratine +4.05","Annotations":"Serratine [ C16 H25 N O3, overall=77.85, db=77.85, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ]","CAS Number":"15252-93-4","ChEBI ID":"","Compound Name":"Serratine +4.05","Ionization mode":"+","Mass":"279.1841","Retention Time":"4.05","Score":"77.85","KEGG ID":"C09901","MS1 Composite Spectrum":"(280.1914, 10468.55)(281.1939, 2459.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Serratine +4.169","Annotations":"Serratine [ C16 H25 N O3, overall=45.08, db=45.08, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ]","CAS Number":"15252-93-4","ChEBI ID":"","Compound Name":"Serratine +4.169","Ionization mode":"+","Mass":"301.1661","Retention Time":"4.169","Score":"45.08","KEGG ID":"C09901","MS1 Composite Spectrum":"(302.1735, 2864.1)(603.3392, 1761.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Serratine +4.355","Annotations":"Serratine [ C16 H25 N O3, overall=46.91, db=46.91, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ]","CAS Number":"15252-93-4","ChEBI ID":"","Compound Name":"Serratine +4.355","Ionization mode":"+","Mass":"301.1661","Retention Time":"4.355","Score":"46.91","KEGG ID":"C09901","MS1 Composite Spectrum":"(302.1731, 8007.9)(603.3401, 4916.48)(604.3406, 1760.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH -1.613","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=46.51, db=46.51, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -1.613","Ionization mode":"-","Mass":"314.0761","Retention Time":"1.613","Score":"46.51","KEGG ID":"","MS1 Composite Spectrum":"(313.0697, 976.26)(359.0738, 2065.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH -1.638","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=47.51, db=47.51, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -1.638","Ionization mode":"-","Mass":"360.0823","Retention Time":"1.638","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(359.0734, 1623.5)(341.0659, 1281.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sesamose","Annotations":"Sesamose [ C24 H42 O21, overall=46.74, db=46.74, CAS ID=58985-23-2, KEGG ID=C08248, METLIN ID=66864 ]","CAS Number":"58985-23-2","ChEBI ID":"","Compound Name":"Sesamose","Ionization mode":"-","Mass":"666.2211","Retention Time":"1.056","Score":"46.74","KEGG ID":"C08248","MS1 Composite Spectrum":"(665.2138, 1953.86)(711.2192, 944.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H42 O21","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sesartemin","Annotations":"Sesartemin [ C23 H26 O8, overall=47.56, db=47.56, CAS ID=77394-27-5, KEGG ID=C10884, METLIN ID=68654 ]","CAS Number":"77394-27-5","ChEBI ID":"","Compound Name":"Sesartemin","Ionization mode":"+","Mass":"430.1626","Retention Time":"1.389","Score":"47.56","KEGG ID":"C10884","MS1 Composite Spectrum":"(431.1702, 2306.36)(448.196, 2084.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sethoxydim","Annotations":"Sethoxydim [ C17 H29 N O3 S, overall=35.50, db=35.50, CAS ID=74051-80-2, KEGG ID=C18539, METLIN ID=72345 ]","CAS Number":"74051-80-2","ChEBI ID":"","Compound Name":"Sethoxydim","Ionization mode":"+","Mass":"344.2134","Retention Time":"1.396","Score":"35.5","KEGG ID":"C18539","MS1 Composite Spectrum":"(345.2207, 7205.17)(346.2171, 2728.85)(347.2291, 6575.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Shihunine -4.58","Annotations":"Shihunine [ C12 H13 N O2, overall=84.81, db=84.81, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ]","CAS Number":"12/3/4031","ChEBI ID":"","Compound Name":"Shihunine -4.58","Ionization mode":"-","Mass":"249.0997","Retention Time":"4.58","Score":"84.81","KEGG ID":"C10615","MS1 Composite Spectrum":"(248.0924, 12036.38)(249.0954, 1962.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Siduron","Annotations":"Siduron [ C14 H20 N2 O, overall=89.16, db=89.16, CAS ID=1982-49-6, KEGG ID=C18435, METLIN ID=72242 ]","CAS Number":"1982-49-6","ChEBI ID":"","Compound Name":"Siduron","Ionization mode":"+","Mass":"254.1384","Retention Time":"1.259","Score":"89.16","KEGG ID":"C18435","MS1 Composite Spectrum":"(255.1457, 32620.55)(256.1497, 5088.8)(257.1523, 1854.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Silandrin","Annotations":"Silandrin [ C25 H22 O9, overall=64.68, db=64.68, Lipid ID=LMPK12140414, KEGG ID=C08600, METLIN ID=52897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Silandrin","Ionization mode":"-","Mass":"466.1277","Retention Time":"7.403","Score":"64.68","KEGG ID":"C08600","MS1 Composite Spectrum":"(465.1205, 2236.65)(466.1261, 719.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140414"},{"Metabolite":"Silandrin -6.393","Annotations":"Silandrin [ C25 H22 O9, overall=66.70, db=66.70, Lipid ID=LMPK12140414, KEGG ID=C08600, METLIN ID=52897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Silandrin -6.393","Ionization mode":"-","Mass":"466.1277","Retention Time":"6.393","Score":"66.7","KEGG ID":"C08600","MS1 Composite Spectrum":"(465.1204, 2784.94)(466.1253, 927.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140414"},{"Metabolite":"Simeconazole","Annotations":"Simeconazole [ C14 H20 F N3 O Si, overall=43.53, db=43.53, CAS ID=149508-90-7, KEGG ID=C18544, METLIN ID=72349 ]","CAS Number":"149508-90-7","ChEBI ID":"","Compound Name":"Simeconazole","Ionization mode":"+","Mass":"315.116","Retention Time":"4.022","Score":"43.53","KEGG ID":"C18544","MS1 Composite Spectrum":"(316.1233, 4671.86)(317.1239, 1765.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 F N3 O Si","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Simvastatin-6'-carboxylic acid","Annotations":"Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=90.51, db=90.51, CAS ID=114883-30-6, METLIN ID=2452 ]","CAS Number":"114883-30-6","ChEBI ID":"","Compound Name":"Simvastatin-6'-carboxylic acid","Ionization mode":"-","Mass":"494.2497","Retention Time":"6.604","Score":"90.51","KEGG ID":"","MS1 Composite Spectrum":"(493.2425, 12828.05)(494.2458, 3731.68)(495.252, 1004.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Simvastatin-6'-carboxylic acid +7.209","Annotations":"Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=75.79, db=75.79, CAS ID=114883-30-6, METLIN ID=2452 ]","CAS Number":"114883-30-6","ChEBI ID":"","Compound Name":"Simvastatin-6'-carboxylic acid +7.209","Ionization mode":"+","Mass":"448.2462","Retention Time":"7.209","Score":"75.79","KEGG ID":"","MS1 Composite Spectrum":"(471.2353, 3434.8)(449.2537, 4617.0)(450.2546, 1331.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Simvastatin-6'-carboxylic acid -5.561","Annotations":"Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=57.37, db=57.37, CAS ID=114883-30-6, METLIN ID=2452 ]","CAS Number":"114883-30-6","ChEBI ID":"","Compound Name":"Simvastatin-6'-carboxylic acid -5.561","Ionization mode":"-","Mass":"494.2498","Retention Time":"5.561","Score":"57.37","KEGG ID":"","MS1 Composite Spectrum":"(493.2425, 2313.3)(494.2471, 1047.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-methylcaptopril","Annotations":"S-methylcaptopril [ C11 H18 O3 S, overall=54.68, db=54.68, CAS ID=, METLIN ID=1475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-methylcaptopril","Ionization mode":"+","Mass":"230.0988","Retention Time":"3.409","Score":"54.68","KEGG ID":"","MS1 Composite Spectrum":"(231.1064, 44587.88)(232.1131, 2519.48)(461.2034, 21364.85)(462.2073, 7023.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-Methyl-L-Thiocitrulline +3.409","Annotations":"S-Methyl-L-Thiocitrulline [ C7 H15 N3 O2 S, overall=49.47, db=49.47, CAS ID=209589-59-3, METLIN ID=44315 ]","CAS Number":"209589-59-3","ChEBI ID":"","Compound Name":"S-Methyl-L-Thiocitrulline +3.409","Ionization mode":"+","Mass":"205.0858","Retention Time":"3.409","Score":"49.47","KEGG ID":"","MS1 Composite Spectrum":"(206.0931, 14616.73)(207.0994, 1680.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-Methyl-L-Thiocitrulline +3.413","Annotations":"S-Methyl-L-Thiocitrulline [ C7 H15 N3 O2 S, overall=25.69, db=25.69, CAS ID=209589-59-3, METLIN ID=44315 ]","CAS Number":"209589-59-3","ChEBI ID":"","Compound Name":"S-Methyl-L-Thiocitrulline +3.413","Ionization mode":"+","Mass":"183.1036","Retention Time":"3.413","Score":"25.69","KEGG ID":"","MS1 Composite Spectrum":"(206.0933, 6546.92)(389.1945, 4812.18)(390.191, 1888.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-Methyl-L-Thiocitrulline +3.808","Annotations":"S-Methyl-L-Thiocitrulline [ C7 H15 N3 O2 S, overall=58.86, db=58.86, CAS ID=209589-59-3, METLIN ID=44315 ]","CAS Number":"209589-59-3","ChEBI ID":"","Compound Name":"S-Methyl-L-Thiocitrulline +3.808","Ionization mode":"+","Mass":"205.0867","Retention Time":"3.808","Score":"58.86","KEGG ID":"","MS1 Composite Spectrum":"(206.094, 9133.91)(207.0964, 1430.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate","Annotations":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate [ C23 H41 O6 P, overall=38.85, db=38.85, Lipid ID=LMGP10060002, KEGG ID=C04590, METLIN ID=46751 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate","Ionization mode":"-","Mass":"444.2625","Retention Time":"6.706","Score":"38.85","KEGG ID":"C04590","MS1 Composite Spectrum":"(443.2552, 3374.21)(444.2576, 1206.07)(445.2532, 1306.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H41 O6 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10060002"},{"Metabolite":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate -8.199","Annotations":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate [ C23 H41 O6 P, overall=35.61, db=35.61, Lipid ID=LMGP10060002, KEGG ID=C04590, METLIN ID=46751 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate -8.199","Ionization mode":"-","Mass":"444.2618","Retention Time":"8.199","Score":"35.61","KEGG ID":"C04590","MS1 Composite Spectrum":"(443.2545, 5232.71)(444.2593, 1261.37)(445.2532, 2122.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H41 O6 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10060002"},{"Metabolite":"Sobetirome","Annotations":"Sobetirome [ C20 H24 O4, overall=53.88, db=53.88, CAS ID=211110-63-3, KEGG ID=C15618, METLIN ID=70980 ]","CAS Number":"211110-63-3","ChEBI ID":"","Compound Name":"Sobetirome","Ionization mode":"+","Mass":"350.1497","Retention Time":"0.996","Score":"53.88","KEGG ID":"C15618","MS1 Composite Spectrum":"(351.157, 3625.47)(352.1579, 1763.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sobetirome +3.536","Annotations":"Sobetirome [ C20 H24 O4, overall=46.49, db=46.49, CAS ID=211110-63-3, KEGG ID=C15618, METLIN ID=70980 ]","CAS Number":"211110-63-3","ChEBI ID":"","Compound Name":"Sobetirome +3.536","Ionization mode":"+","Mass":"350.1502","Retention Time":"3.536","Score":"46.49","KEGG ID":"C15618","MS1 Composite Spectrum":"(351.1575, 3477.18)(352.1549, 1690.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sobetirome -5.588","Annotations":"Sobetirome [ C20 H24 O4, overall=42.33, db=42.33, CAS ID=211110-63-3, KEGG ID=C15618, METLIN ID=70980 ]","CAS Number":"211110-63-3","ChEBI ID":"","Compound Name":"Sobetirome -5.588","Ionization mode":"-","Mass":"346.1792","Retention Time":"5.588","Score":"42.33","KEGG ID":"C15618","MS1 Composite Spectrum":"(345.1717, 1605.03)(327.1615, 2711.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Solamargine","Annotations":"Solamargine [ C45 H73 N O15, overall=63.33, db=63.33, CAS ID=20311-51-7, KEGG ID=C10819, METLIN ID=68605 ]","CAS Number":"20311-51-7","ChEBI ID":"","Compound Name":"Solamargine","Ionization mode":"+","Mass":"425.2353","Retention Time":"6.736","Score":"63.33","KEGG ID":"C10819","MS1 Composite Spectrum":"(443.269, 3288.98)(868.5045, 3920.53)(869.5066, 1742.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H73 N O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Solanidine +8.424","Annotations":"Solanidine [ C27 H43 N O, overall=82.21, db=82.21, Lipid ID=LMST01150007, KEGG ID=C06543, METLIN ID=41808 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Solanidine +8.424","Ionization mode":"+","Mass":"397.3344","Retention Time":"8.424","Score":"82.21","KEGG ID":"C06543","MS1 Composite Spectrum":"(398.3417, 9051.94)(399.3447, 2444.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O","Frequency":"1","HMP ID":"","LMP ID":"LMST01150007"},{"Metabolite":"Solanidine +8.839","Annotations":"Solanidine [ C27 H43 N O, overall=72.34, db=72.34, Lipid ID=LMST01150007, KEGG ID=C06543, METLIN ID=41808 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Solanidine +8.839","Ionization mode":"+","Mass":"397.3349","Retention Time":"8.839","Score":"72.34","KEGG ID":"C06543","MS1 Composite Spectrum":"(398.3422, 4856.8)(399.3455, 1875.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O","Frequency":"1","HMP ID":"","LMP ID":"LMST01150007"},{"Metabolite":"Solanocapsine","Annotations":"Solanocapsine [ C27 H46 N2 O2, overall=71.12, db=71.12, CAS ID=639-86-1, KEGG ID=C10821, METLIN ID=68607 ]","CAS Number":"639-86-1","ChEBI ID":"","Compound Name":"Solanocapsine","Ionization mode":"+","Mass":"452.336","Retention Time":"5.346","Score":"71.12","KEGG ID":"C10821","MS1 Composite Spectrum":"(453.3432, 6568.82)(454.3467, 2219.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Songorine","Annotations":"Songorine [ C22 H31 N O3, overall=67.51, db=67.51, CAS ID=509-24-0, KEGG ID=C08707, METLIN ID=67141 ]","CAS Number":"509-24-0","ChEBI ID":"","Compound Name":"Songorine","Ionization mode":"+","Mass":"374.2549","Retention Time":"6.159","Score":"67.51","KEGG ID":"C08707","MS1 Composite Spectrum":"(375.2622, 952990.3)(376.2656, 114432.92)(377.2679, 4707.9)(749.5161, 72361.28)(750.5196, 30525.78)(751.5213, 8537.98)(752.5223, 1001.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sophoracoumestan A","Annotations":"Sophoracoumestan A [ C20 H14 O5, overall=40.58, db=40.58, Lipid ID=LMPK12090013, METLIN ID=48327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sophoracoumestan A","Ionization mode":"-","Mass":"334.0828","Retention Time":"3.482","Score":"40.58","KEGG ID":"","MS1 Composite Spectrum":"(333.0753, 1809.86)(315.0653, 1287.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12090013"},{"Metabolite":"Soraphen A","Annotations":"Soraphen A [ C29 H44 O8, overall=65.83, db=65.83, CAS ID=122547-72-2, KEGG ID=C11300, METLIN ID=68972 ]","CAS Number":"122547-72-2","ChEBI ID":"","Compound Name":"Soraphen A","Ionization mode":"+","Mass":"520.3045","Retention Time":"7.084","Score":"65.83","KEGG ID":"C11300","MS1 Composite Spectrum":"(521.3118, 7869.34)(522.3148, 3394.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Soraphen A +6.321","Annotations":"Soraphen A [ C29 H44 O8, overall=61.12, db=61.12, CAS ID=122547-72-2, KEGG ID=C11300, METLIN ID=68972 ]","CAS Number":"122547-72-2","ChEBI ID":"","Compound Name":"Soraphen A +6.321","Ionization mode":"+","Mass":"537.3299","Retention Time":"6.321","Score":"61.12","KEGG ID":"C11300","MS1 Composite Spectrum":"(538.3372, 17173.98)(539.3413, 2356.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Soraphen A +7.821","Annotations":"Soraphen A [ C29 H44 O8, overall=77.47, db=77.47, CAS ID=122547-72-2, KEGG ID=C11300, METLIN ID=68972 ]","CAS Number":"122547-72-2","ChEBI ID":"","Compound Name":"Soraphen A +7.821","Ionization mode":"+","Mass":"537.3305","Retention Time":"7.821","Score":"77.47","KEGG ID":"C11300","MS1 Composite Spectrum":"(538.3378, 10741.1)(539.3415, 3404.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Soraphen O +12.456","Annotations":"Soraphen O [ C18 H28 O4, overall=59.99, db=59.99, KEGG ID=C15818, METLIN ID=71101 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Soraphen O +12.456","Ionization mode":"+","Mass":"308.1969","Retention Time":"12.456","Score":"59.99","KEGG ID":"C15818","MS1 Composite Spectrum":"(309.2042, 6284.53)(310.2126, 1887.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Soraphen O +7.379","Annotations":"Soraphen O [ C18 H28 O4, overall=77.21, db=77.21, KEGG ID=C15818, METLIN ID=71101 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Soraphen O +7.379","Ionization mode":"+","Mass":"308.1991","Retention Time":"7.379","Score":"77.21","KEGG ID":"C15818","MS1 Composite Spectrum":"(291.1958, 7515.5)(309.2063, 22816.29)(310.2106, 5823.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Soraphen O -10.32","Annotations":"Soraphen O [ C18 H28 O4, overall=83.25, db=83.25, KEGG ID=C15818, METLIN ID=71101 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Soraphen O -10.32","Ionization mode":"-","Mass":"308.198","Retention Time":"10.32","Score":"83.25","KEGG ID":"C15818","MS1 Composite Spectrum":"(307.1907, 9330.58)(308.1938, 1829.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sotalol","Annotations":"Sotalol [ C12 H20 N2 O3 S, overall=91.42, db=91.42, CAS ID=3930-20-9, KEGG ID=C07309, METLIN ID=2474 ]","CAS Number":"3930-20-9","ChEBI ID":"","Compound Name":"Sotalol","Ionization mode":"+","Mass":"272.1198","Retention Time":"3.741","Score":"91.42","KEGG ID":"C07309","MS1 Composite Spectrum":"(273.1271, 36802.06)(274.1276, 6467.99)(275.1241, 2628.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Soyasaponin I","Annotations":"Soyasaponin I [ C48 H78 O18, overall=40.56, db=40.56, CAS ID=51330-27-9, KEGG ID=C08983, METLIN ID=67326 ]","CAS Number":"51330-27-9","ChEBI ID":"","Compound Name":"Soyasaponin I","Ionization mode":"-","Mass":"988.5189","Retention Time":"10.587","Score":"40.56","KEGG ID":"C08983","MS1 Composite Spectrum":"(987.5117, 1529.72)(988.5152, 1051.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H78 O18","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sparfloxacin +3.73","Annotations":"Sparfloxacin [ C19 H22 F2 N4 O3, overall=65.84, db=65.84, CAS ID=110871-86-8, KEGG ID=C07662, METLIN ID=66707 ]","CAS Number":"110871-86-8","ChEBI ID":"","Compound Name":"Sparfloxacin +3.73","Ionization mode":"+","Mass":"392.1659","Retention Time":"3.73","Score":"65.84","KEGG ID":"C07662","MS1 Composite Spectrum":"(393.1731, 4206.56)(394.1789, 1336.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 F2 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Spermidine +0.865","Annotations":"Spermidine [ C7 H19 N3, overall=82.07, db=82.07, CAS ID=124-20-9, KEGG ID=C00315, METLIN ID=254, HMP ID=HMDB01257 ]","CAS Number":"124-20-9","ChEBI ID":"","Compound Name":"Spermidine +0.865","Ionization mode":"+","Mass":"145.1583","Retention Time":"0.865","Score":"82.07","KEGG ID":"C00315","MS1 Composite Spectrum":"(146.1656, 22337.43)(147.1674, 2742.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H19 N3","Frequency":"1","HMP ID":"HMDB01257","LMP ID":""},{"Metabolite":"Sphaerodiene","Annotations":"Sphaerodiene [ C20 H36, overall=79.56, db=79.56, METLIN ID=53663 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphaerodiene","Ionization mode":"+","Mass":"298.2623","Retention Time":"5.683","Score":"79.56","KEGG ID":"","MS1 Composite Spectrum":"(299.2696, 42283.34)(300.2729, 8481.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sphaerodiene +5.777","Annotations":"Sphaerodiene [ C20 H36, overall=79.70, db=79.70, METLIN ID=53663 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphaerodiene +5.777","Ionization mode":"+","Mass":"298.2622","Retention Time":"5.777","Score":"79.7","KEGG ID":"","MS1 Composite Spectrum":"(299.2695, 21490.98)(300.2734, 4750.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Spicatin -7.862","Annotations":"Spicatin [ C27 H32 O10, overall=65.29, db=65.29, CAS ID=53142-46-4, KEGG ID=C09551, METLIN ID=67797 ]","CAS Number":"53142-46-4","ChEBI ID":"","Compound Name":"Spicatin -7.862","Ionization mode":"-","Mass":"576.2202","Retention Time":"7.862","Score":"65.29","KEGG ID":"C09551","MS1 Composite Spectrum":"(575.2129, 1994.43)(576.2174, 858.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Spinoside A","Annotations":"Spinoside A [ C39 H56 O12, overall=92.51, db=92.51, CAS ID=119626-74-3, KEGG ID=C08809, METLIN ID=67212 ]","CAS Number":"119626-74-3","ChEBI ID":"","Compound Name":"Spinoside A","Ionization mode":"-","Mass":"716.3788","Retention Time":"6.449","Score":"92.51","KEGG ID":"C08809","MS1 Composite Spectrum":"(715.3715, 5045.92)(716.375, 2271.38)(717.3766, 806.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H56 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Spinosyn K","Annotations":"Spinosyn K [ C40 H63 N O10, overall=52.30, db=52.30, KEGG ID=C15708, METLIN ID=71040 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Spinosyn K","Ionization mode":"-","Mass":"763.4518","Retention Time":"0.89","Score":"52.3","KEGG ID":"C15708","MS1 Composite Spectrum":"(762.4446, 2634.1)(763.4414, 1448.04)(764.4457, 2755.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H63 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Spiperone","Annotations":"Spiperone [ C23 H26 F N3 O2, overall=72.81, db=72.81, CAS ID=749-02-0, METLIN ID=43483 ]","CAS Number":"749-02-0","ChEBI ID":"","Compound Name":"Spiperone","Ionization mode":"+","Mass":"417.1839","Retention Time":"2.766","Score":"72.81","KEGG ID":"","MS1 Composite Spectrum":"(418.1911, 6177.14)(419.1941, 1102.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 F N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Spirotetramat","Annotations":"Spirotetramat [ C21 H27 N O5, overall=50.33, db=50.33, CAS ID=203313-25-1, KEGG ID=C18807, METLIN ID=72575 ]","CAS Number":"203313-25-1","ChEBI ID":"","Compound Name":"Spirotetramat","Ionization mode":"+","Mass":"373.1927","Retention Time":"4.495","Score":"50.33","KEGG ID":"C18807","MS1 Composite Spectrum":"(374.2, 6692.22)(375.2018, 1815.44)(376.1994, 2624.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Spongipregnoloside A +6.576","Annotations":"Spongipregnoloside A [ C33 H52 O11, overall=48.67, db=48.67, Lipid ID=LMST02030217, METLIN ID=84307 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Spongipregnoloside A +6.576","Ionization mode":"+","Mass":"641.3735","Retention Time":"6.576","Score":"48.67","KEGG ID":"","MS1 Composite Spectrum":"(642.3808, 9369.43)(643.3853, 2218.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H52 O11","Frequency":"1","HMP ID":"","LMP ID":"LMST02030217"},{"Metabolite":"Steryl sulfate +1.622","Annotations":"Steryl sulfate [ C17 H28 O4 S, overall=66.99, db=66.99, KEGG ID=C02195, METLIN ID=65725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Steryl sulfate +1.622","Ionization mode":"+","Mass":"350.1525","Retention Time":"1.622","Score":"66.99","KEGG ID":"C02195","MS1 Composite Spectrum":"(351.1598, 2719.23)(352.1651, 1667.42)(353.1585, 3236.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Stigmatellin A","Annotations":"Stigmatellin A [ C30 H42 O7, overall=75.43, db=75.43, CAS ID=91682-96-1, KEGG ID=C12148, METLIN ID=69323 ]","CAS Number":"91682-96-1","ChEBI ID":"","Compound Name":"Stigmatellin A","Ionization mode":"-","Mass":"514.2943","Retention Time":"8.35","Score":"75.43","KEGG ID":"C12148","MS1 Composite Spectrum":"(513.287, 4015.52)(514.2904, 1235.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Streptobiosamine","Annotations":"Streptobiosamine [ C13 H23 N O9, overall=79.04, db=79.04, CAS ID=126-05-6, KEGG ID=C07655, METLIN ID=66705 ]","CAS Number":"126-05-6","ChEBI ID":"","Compound Name":"Streptobiosamine","Ionization mode":"+","Mass":"337.1364","Retention Time":"0.948","Score":"79.04","KEGG ID":"C07655","MS1 Composite Spectrum":"(338.1437, 20761.56)(339.1471, 3889.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Streptomycin 3''-phosphate","Annotations":"Streptomycin 3''-phosphate [ C21 H40 N7 O15 P, overall=59.04, db=59.04, CAS ID=87305-47-3, KEGG ID=C03731, METLIN ID=2503 ]","CAS Number":"87305-47-3","ChEBI ID":"","Compound Name":"Streptomycin 3''-phosphate","Ionization mode":"+","Mass":"683.2174","Retention Time":"3.433","Score":"59.04","KEGG ID":"C03731","MS1 Composite Spectrum":"(684.2246, 3543.92)(685.2251, 1147.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 N7 O15 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Strictosidine aglycone +4.14","Annotations":"Strictosidine aglycone [ C21 H24 N2 O4, overall=59.24, db=59.24, CAS ID=85925-13-9, KEGG ID=C03309, METLIN ID=64335 ]","CAS Number":"85925-13-9","ChEBI ID":"","Compound Name":"Strictosidine aglycone +4.14","Ionization mode":"+","Mass":"368.1707","Retention Time":"4.14","Score":"59.24","KEGG ID":"C03309","MS1 Composite Spectrum":"(391.1602, 3641.89)(369.1779, 4867.17)(370.1864, 1478.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Strigolactone ABC-rings +10.077","Annotations":"Strigolactone ABC-rings [ C14 H18 O3, overall=63.67, db=63.67, CAS ID=, KEGG ID=C18036, METLIN ID=64132 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Strigolactone ABC-rings +10.077","Ionization mode":"+","Mass":"234.1275","Retention Time":"10.077","Score":"63.67","KEGG ID":"C18036","MS1 Composite Spectrum":"(257.1189, 1416.07)(235.1344, 10034.48)(236.1368, 2464.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Strophanthidinic Acid Lactone Acetate","Annotations":"Strophanthidinic Acid Lactone Acetate [ C25 H32 O7, overall=18.40, db=18.40, CAS ID=, METLIN ID=43787 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Strophanthidinic Acid Lactone Acetate","Ionization mode":"+","Mass":"444.2185","Retention Time":"3.814","Score":"18.4","KEGG ID":"","MS1 Composite Spectrum":"(467.2084, 1576.68)(445.2247, 1237.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Stypoltrione +9.079","Annotations":"Stypoltrione [ C27 H36 O4, overall=72.20, db=72.20, METLIN ID=65401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Stypoltrione +9.079","Ionization mode":"+","Mass":"446.2449","Retention Time":"9.079","Score":"72.2","KEGG ID":"","MS1 Composite Spectrum":"(447.2522, 5739.17)(448.2557, 1904.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Succinic acid -1.831","Annotations":"Succinic acid [ C4 H6 O4, overall=83.87, db=83.87, Lipid ID=LMFA01170043, CAS ID=110-15-6, KEGG ID=C00042, METLIN ID=114, HMP ID=HMDB00254 ]","CAS Number":"110-15-6","ChEBI ID":"","Compound Name":"Succinic acid -1.831","Ionization mode":"-","Mass":"118.0274","Retention Time":"1.831","Score":"83.87","KEGG ID":"C00042","MS1 Composite Spectrum":"(117.0201, 212257.6)(118.0235, 10347.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4","Frequency":"1","HMP ID":"HMDB00254","LMP ID":"LMFA01170043"},{"Metabolite":"Succinic anhydride -1.889","Annotations":"Succinic anhydride [ C4 H4 O3, overall=71.03, db=71.03, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ]","CAS Number":"108-30-5","ChEBI ID":"","Compound Name":"Succinic anhydride -1.889","Ionization mode":"-","Mass":"100.0175","Retention Time":"1.889","Score":"71.03","KEGG ID":"C19524","MS1 Composite Spectrum":"(99.0102, 18495.54)(100.0157, 877.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Succinylmonocholine","Annotations":"Succinylmonocholine [ C9 H18 N O4, overall=44.88, db=44.88, CAS ID=5518-77-4, METLIN ID=2522 ]","CAS Number":"5518-77-4","ChEBI ID":"","Compound Name":"Succinylmonocholine","Ionization mode":"+","Mass":"186.0899","Retention Time":"5.266","Score":"44.88","KEGG ID":"","MS1 Composite Spectrum":"(187.097, 3511.57)(204.1238, 4334.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Succinylmonocholine +1.393","Annotations":"Succinylmonocholine [ C9 H18 N O4, overall=11.55, db=11.55, CAS ID=5518-77-4, METLIN ID=2522 ]","CAS Number":"5518-77-4","ChEBI ID":"","Compound Name":"Succinylmonocholine +1.393","Ionization mode":"+","Mass":"186.0902","Retention Time":"1.393","Score":"11.55","KEGG ID":"","MS1 Composite Spectrum":"(204.1241, 7900.4)(205.1238, 3037.03)(206.1146, 5620.63)(373.1872, 1681.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sudan Brown RR","Annotations":"Sudan Brown RR [ C16 H14 N4, overall=82.89, db=82.89, CAS ID=6416-57-5, KEGG ID=C19528, METLIN ID=73207 ]","CAS Number":"6416-57-5","ChEBI ID":"","Compound Name":"Sudan Brown RR","Ionization mode":"+","Mass":"262.121","Retention Time":"6.795","Score":"82.89","KEGG ID":"C19528","MS1 Composite Spectrum":"(263.1283, 17038.91)(264.1326, 3291.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sudan Brown RR +5.773","Annotations":"Sudan Brown RR [ C16 H14 N4, overall=30.07, db=30.07, CAS ID=6416-57-5, KEGG ID=C19528, METLIN ID=73207 ]","CAS Number":"6416-57-5","ChEBI ID":"","Compound Name":"Sudan Brown RR +5.773","Ionization mode":"+","Mass":"279.149","Retention Time":"5.773","Score":"30.07","KEGG ID":"C19528","MS1 Composite Spectrum":"(280.1563, 5492.58)(281.1674, 2005.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sudan I","Annotations":"Sudan I [ C16 H12 N2 O, overall=40.30, db=40.30, CAS ID=842-07-9, KEGG ID=C19525, METLIN ID=73204 ]","CAS Number":"842-07-9","ChEBI ID":"","Compound Name":"Sudan I","Ionization mode":"+","Mass":"248.094","Retention Time":"3.146","Score":"40.3","KEGG ID":"C19525","MS1 Composite Spectrum":"(271.0828, 2962.29)(266.129, 1154.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sudan III","Annotations":"Sudan III [ C22 H16 N4 O, overall=67.06, db=67.06, CAS ID=85-86-9, KEGG ID=C19527, METLIN ID=73206 ]","CAS Number":"85-86-9","ChEBI ID":"","Compound Name":"Sudan III","Ionization mode":"-","Mass":"412.1545","Retention Time":"5.923","Score":"67.06","KEGG ID":"C19527","MS1 Composite Spectrum":"(411.1472, 2446.0)(412.1523, 824.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H16 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfoglycolithocholate -5.846","Annotations":"Sulfoglycolithocholate [ C26 H43 N O7 S, overall=58.32, db=58.32, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sulfoglycolithocholate -5.846","Ionization mode":"-","Mass":"513.2739","Retention Time":"5.846","Score":"58.32","KEGG ID":"C11301","MS1 Composite Spectrum":"(512.2666, 2252.26)(513.2718, 808.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05030004"},{"Metabolite":"Sulfoglycolithocholate -6.028","Annotations":"Sulfoglycolithocholate [ C26 H43 N O7 S, overall=60.75, db=60.75, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sulfoglycolithocholate -6.028","Ionization mode":"-","Mass":"513.274","Retention Time":"6.028","Score":"60.75","KEGG ID":"C11301","MS1 Composite Spectrum":"(512.2667, 3782.62)(513.2698, 1207.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05030004"},{"Metabolite":"Sulfuric acid","Annotations":"Sulfuric acid [ H2 O4 S, overall=72.71, db=72.71, CAS ID=7664-93-9, KEGG ID=C00059, METLIN ID=3235 ]","CAS Number":"7664-93-9","ChEBI ID":"","Compound Name":"Sulfuric acid","Ionization mode":"+","Mass":"97.968","Retention Time":"0.837","Score":"72.71","KEGG ID":"C00059","MS1 Composite Spectrum":"(98.9753, 105171.14)(99.9784, 2427.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"H2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulochrin","Annotations":"Sulochrin [ C17 H16 O7, overall=51.46, db=51.46, CAS ID=519-57-3, KEGG ID=C00495, METLIN ID=65517 ]","CAS Number":"519-57-3","ChEBI ID":"","Compound Name":"Sulochrin","Ionization mode":"-","Mass":"332.0871","Retention Time":"1.052","Score":"51.46","KEGG ID":"C00495","MS1 Composite Spectrum":"(331.0789, 1084.46)(377.0858, 2134.03)(378.09, 839.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Suloctidil","Annotations":"Suloctidil [ C20 H35 N O S, overall=22.73, db=22.73, CAS ID=54063-56-8, METLIN ID=43484 ]","CAS Number":"54063-56-8","ChEBI ID":"","Compound Name":"Suloctidil","Ionization mode":"+","Mass":"337.2466","Retention Time":"7.778","Score":"22.73","KEGG ID":"","MS1 Composite Spectrum":"(360.2365, 2065.92)(338.2516, 1435.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H35 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulpiride","Annotations":"Sulpiride [ C15 H23 N3 O4 S, overall=44.02, db=44.02, CAS ID=15676-16-1, KEGG ID=C12653, METLIN ID=2610 ]","CAS Number":"15676-16-1","ChEBI ID":"","Compound Name":"Sulpiride","Ionization mode":"+","Mass":"341.1425","Retention Time":"1.393","Score":"44.02","KEGG ID":"C12653","MS1 Composite Spectrum":"(342.1493, 4192.33)(359.1772, 2580.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sunitinib -7.134","Annotations":"Sunitinib [ C22 H27 F N4 O2, overall=81.68, db=81.68, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ]","CAS Number":"341031-54-7","ChEBI ID":"","Compound Name":"Sunitinib -7.134","Ionization mode":"-","Mass":"398.211","Retention Time":"7.134","Score":"81.68","KEGG ID":"D06402","MS1 Composite Spectrum":"(397.2037, 4087.92)(398.2079, 945.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 F N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Suprofen","Annotations":"Suprofen [ C14 H12 O3 S, overall=45.19, db=45.19, CAS ID=, KEGG ID=C07320, METLIN ID=43341 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Suprofen","Ionization mode":"+","Mass":"260.0502","Retention Time":"0.998","Score":"45.19","KEGG ID":"C07320","MS1 Composite Spectrum":"(243.0473, 1616.5)(261.0572, 3686.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Suprofen -0.952","Annotations":"Suprofen [ C14 H12 O3 S, overall=47.55, db=47.55, CAS ID=, KEGG ID=C07320, METLIN ID=43341 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Suprofen -0.952","Ionization mode":"-","Mass":"260.0499","Retention Time":"0.952","Score":"47.55","KEGG ID":"C07320","MS1 Composite Spectrum":"(259.0405, 1351.23)(319.0647, 2608.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Suprofen Methyl Ester","Annotations":"Suprofen Methyl Ester [ C15 H14 O3 S, overall=40.16, db=40.16, CAS ID=, METLIN ID=44277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Suprofen Methyl Ester","Ionization mode":"+","Mass":"274.068","Retention Time":"1.332","Score":"40.16","KEGG ID":"","MS1 Composite Spectrum":"(275.0751, 6040.0)(292.1024, 1276.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Surinamensin","Annotations":"Surinamensin [ C22 H28 O6, overall=79.11, db=79.11, CAS ID=68143-82-8, KEGG ID=C10888, METLIN ID=68658 ]","CAS Number":"68143-82-8","ChEBI ID":"","Compound Name":"Surinamensin","Ionization mode":"+","Mass":"388.1894","Retention Time":"3.118","Score":"79.11","KEGG ID":"C10888","MS1 Composite Spectrum":"(389.1967, 6939.38)(390.1982, 1521.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Surinamensin -5.953","Annotations":"Surinamensin [ C22 H28 O6, overall=73.37, db=73.37, CAS ID=68143-82-8, KEGG ID=C10888, METLIN ID=68658 ]","CAS Number":"68143-82-8","ChEBI ID":"","Compound Name":"Surinamensin -5.953","Ionization mode":"-","Mass":"388.1906","Retention Time":"5.953","Score":"73.37","KEGG ID":"C10888","MS1 Composite Spectrum":"(387.1833, 5027.41)(388.1869, 1162.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Suxibuzone","Annotations":"Suxibuzone [ C24 H26 N2 O6, overall=75.32, db=75.32, CAS ID=27470-51-5, METLIN ID=43488 ]","CAS Number":"27470-51-5","ChEBI ID":"","Compound Name":"Suxibuzone","Ionization mode":"+","Mass":"455.2059","Retention Time":"4.956","Score":"75.32","KEGG ID":"","MS1 Composite Spectrum":"(456.2132, 6302.37)(457.2177, 2001.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H26 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tacrolimus metabolite M-IV","Annotations":"Tacrolimus metabolite M-IV [ C44 H69 N O13, overall=46.34, db=46.34, CAS ID=152432-60-5, METLIN ID=2641 ]","CAS Number":"152432-60-5","ChEBI ID":"","Compound Name":"Tacrolimus metabolite M-IV","Ionization mode":"-","Mass":"409.7384","Retention Time":"0.888","Score":"46.34","KEGG ID":"","MS1 Composite Spectrum":"(818.4707, 4315.48)(408.7304, 1831.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tacrolimus metabolite M-VI","Annotations":"Tacrolimus metabolite M-VI [ C42 H65 N O12, overall=64.08, db=64.08, CAS ID=135293-99-1, METLIN ID=2644 ]","CAS Number":"135293-99-1","ChEBI ID":"","Compound Name":"Tacrolimus metabolite M-VI","Ionization mode":"+","Mass":"775.4504","Retention Time":"9.02","Score":"64.08","KEGG ID":"","MS1 Composite Spectrum":"(776.4577, 3047.2)(777.4589, 1380.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H65 N O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tagitinin F","Annotations":"Tagitinin F [ C19 H24 O6, overall=53.06, db=53.06, CAS ID=59979-57-6, KEGG ID=C09554, METLIN ID=67799 ]","CAS Number":"59979-57-6","ChEBI ID":"","Compound Name":"Tagitinin F","Ionization mode":"-","Mass":"348.1549","Retention Time":"5.805","Score":"53.06","KEGG ID":"C09554","MS1 Composite Spectrum":"(347.1476, 3765.0)(348.1517, 1272.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tamoxifen +5.448","Annotations":"Tamoxifen [ C26 H29 N O, overall=47.38, db=47.38, CAS ID=10540-29-1, KEGG ID=C07108, METLIN ID=593 ]","CAS Number":"10540-29-1","ChEBI ID":"","Compound Name":"Tamoxifen +5.448","Ionization mode":"+","Mass":"354.1978","Retention Time":"5.448","Score":"47.38","KEGG ID":"C07108","MS1 Composite Spectrum":"(372.2319, 4067.04)(726.4282, 2088.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H29 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tamoxifen +6.256","Annotations":"Tamoxifen [ C26 H29 N O, overall=78.76, db=78.76, CAS ID=10540-29-1, KEGG ID=C07108, METLIN ID=593 ]","CAS Number":"10540-29-1","ChEBI ID":"","Compound Name":"Tamoxifen +6.256","Ionization mode":"+","Mass":"393.2088","Retention Time":"6.256","Score":"78.76","KEGG ID":"C07108","MS1 Composite Spectrum":"(394.2161, 18101.68)(395.2197, 4745.83)(396.2163, 1560.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H29 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Taurine -0.914","Annotations":"Taurine [ C2 H7 N O3 S, overall=95.63, db=95.63, CAS ID=107-35-7, KEGG ID=C00245, METLIN ID=31, HMP ID=HMDB00251 ]","CAS Number":"107-35-7","ChEBI ID":"","Compound Name":"Taurine -0.914","Ionization mode":"-","Mass":"125.0149","Retention Time":"0.914","Score":"95.63","KEGG ID":"C00245","MS1 Composite Spectrum":"(124.0076, 71939.4)(125.006, 2575.01)(126.0044, 2591.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H7 N O3 S","Frequency":"1","HMP ID":"HMDB00251","LMP ID":""},{"Metabolite":"Taurocholic acid 3-sulfate","Annotations":"Taurocholic acid 3-sulfate [ C26 H45 N O10 S2, overall=54.39, db=54.39, Lipid ID=LMST05020031, METLIN ID=57982 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Taurocholic acid 3-sulfate","Ionization mode":"-","Mass":"641.2519","Retention Time":"3.47","Score":"54.39","KEGG ID":"","MS1 Composite Spectrum":"(640.2447, 2745.37)(641.2483, 1289.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O10 S2","Frequency":"1","HMP ID":"","LMP ID":"LMST05020031"},{"Metabolite":"Taurodeoxycholic acid","Annotations":"Taurodeoxycholic acid [ C26 H45 N O6 S, overall=64.40, db=64.40, Lipid ID=LMST05040013, METLIN ID=57998 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Taurodeoxycholic acid","Ionization mode":"-","Mass":"499.295","Retention Time":"7.099","Score":"64.4","KEGG ID":"","MS1 Composite Spectrum":"(498.2877, 4406.12)(499.2922, 1323.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040013"},{"Metabolite":"Tauroursocholic acid +7.184","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=62.24, db=62.24, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid +7.184","Ionization mode":"+","Mass":"515.2915","Retention Time":"7.184","Score":"62.24","KEGG ID":"","MS1 Composite Spectrum":"(516.2995, 1594.72)(533.3252, 8279.3)(534.3267, 3088.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -5.394","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=60.52, db=60.52, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -5.394","Ionization mode":"-","Mass":"515.2903","Retention Time":"5.394","Score":"60.52","KEGG ID":"","MS1 Composite Spectrum":"(514.283, 3132.53)(515.286, 1192.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -6.16","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=90.54, db=90.54, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -6.16","Ionization mode":"-","Mass":"515.2898","Retention Time":"6.16","Score":"90.54","KEGG ID":"","MS1 Composite Spectrum":"(514.2825, 10557.38)(515.2851, 2983.96)(516.2857, 1124.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -7.102","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=90.54, db=90.54, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -7.102","Ionization mode":"-","Mass":"515.2905","Retention Time":"7.102","Score":"90.54","KEGG ID":"","MS1 Composite Spectrum":"(514.2833, 6775.52)(515.2874, 2474.26)(516.2852, 929.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -7.761","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=48.94, db=48.94, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -7.761","Ionization mode":"-","Mass":"515.2886","Retention Time":"7.761","Score":"48.94","KEGG ID":"","MS1 Composite Spectrum":"(514.2813, 1782.52)(515.2891, 744.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursodeoxycholic acid","Annotations":"Tauroursodeoxycholic acid [ C26 H45 N O6 S, overall=55.70, db=55.70, Lipid ID=LMST05040015, CAS ID=14605-22-2, KEGG ID=C16868, METLIN ID=205 ]","CAS Number":"14605-22-2","ChEBI ID":"","Compound Name":"Tauroursodeoxycholic acid","Ionization mode":"-","Mass":"499.2945","Retention Time":"6.681","Score":"55.7","KEGG ID":"C16868","MS1 Composite Spectrum":"(498.2872, 3692.7)(499.29, 1323.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040015"},{"Metabolite":"Tauroursodeoxycholic acid -9.234","Annotations":"Tauroursodeoxycholic acid [ C26 H45 N O6 S, overall=52.31, db=52.31, Lipid ID=LMST05040015, CAS ID=14605-22-2, KEGG ID=C16868, METLIN ID=205 ]","CAS Number":"14605-22-2","ChEBI ID":"","Compound Name":"Tauroursodeoxycholic acid -9.234","Ionization mode":"-","Mass":"499.2942","Retention Time":"9.234","Score":"52.31","KEGG ID":"C16868","MS1 Composite Spectrum":"(498.287, 2066.58)(499.2922, 904.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040015"},{"Metabolite":"Taxine A","Annotations":"Taxine A [ C35 H47 N O10, overall=51.51, db=51.51, CAS ID=1361-49-5, KEGG ID=C10619, METLIN ID=68434 ]","CAS Number":"1361-49-5","ChEBI ID":"","Compound Name":"Taxine A","Ionization mode":"+","Mass":"641.3246","Retention Time":"9.259","Score":"51.51","KEGG ID":"C10619","MS1 Composite Spectrum":"(642.3318, 5236.77)(643.3339, 1754.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H47 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tazarotene","Annotations":"Tazarotene [ C21 H21 N O2 S, overall=63.43, db=63.43, CAS ID=118292-40-3, KEGG ID=C12531, METLIN ID=69452 ]","CAS Number":"118292-40-3","ChEBI ID":"","Compound Name":"Tazarotene","Ionization mode":"-","Mass":"397.133","Retention Time":"3.541","Score":"63.43","KEGG ID":"C12531","MS1 Composite Spectrum":"(396.1257, 4564.96)(397.1283, 1068.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tazarotene -5.234","Annotations":"Tazarotene [ C21 H21 N O2 S, overall=71.55, db=71.55, CAS ID=118292-40-3, KEGG ID=C12531, METLIN ID=69452 ]","CAS Number":"118292-40-3","ChEBI ID":"","Compound Name":"Tazarotene -5.234","Ionization mode":"-","Mass":"397.1356","Retention Time":"5.234","Score":"71.55","KEGG ID":"C12531","MS1 Composite Spectrum":"(396.1283, 3771.39)(397.1311, 942.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tebuconazole","Annotations":"Tebuconazole [ C16 H22 Cl N3 O, overall=50.59, db=50.59, CAS ID=107534-96-3, KEGG ID=C18489, METLIN ID=72295 ]","CAS Number":"107534-96-3","ChEBI ID":"","Compound Name":"Tebuconazole","Ionization mode":"+","Mass":"307.1454","Retention Time":"5.553","Score":"50.59","KEGG ID":"C18489","MS1 Composite Spectrum":"(308.1535, 9639.16)(309.1579, 3380.64)(615.2963, 3232.84)(616.2974, 1087.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tebutam","Annotations":"Tebutam [ C15 H23 N O, overall=61.02, db=61.02, CAS ID=35256-85-0, KEGG ID=C18896, METLIN ID=72657 ]","CAS Number":"35256-85-0","ChEBI ID":"","Compound Name":"Tebutam","Ionization mode":"+","Mass":"255.1593","Retention Time":"5.716","Score":"61.02","KEGG ID":"C18896","MS1 Composite Spectrum":"(256.1666, 5218.85)(257.1723, 1539.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tebuthiuron","Annotations":"Tebuthiuron [ C9 H16 N4 O S, overall=40.66, db=40.66, CAS ID=34014-18-1, KEGG ID=C18436, METLIN ID=44583 ]","CAS Number":"34014-18-1","ChEBI ID":"","Compound Name":"Tebuthiuron","Ionization mode":"+","Mass":"228.1029","Retention Time":"3.59","Score":"40.66","KEGG ID":"C18436","MS1 Composite Spectrum":"(251.0924, 2947.27)(246.1361, 1672.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tebuthiuron +4.457","Annotations":"Tebuthiuron [ C9 H16 N4 O S, overall=29.06, db=29.06, CAS ID=34014-18-1, KEGG ID=C18436, METLIN ID=44583 ]","CAS Number":"34014-18-1","ChEBI ID":"","Compound Name":"Tebuthiuron +4.457","Ionization mode":"+","Mass":"228.1014","Retention Time":"4.457","Score":"29.06","KEGG ID":"C18436","MS1 Composite Spectrum":"(251.0914, 1833.36)(246.1338, 1255.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tecostanine","Annotations":"Tecostanine [ C11 H21 N O, overall=85.65, db=85.65, CAS ID=708-18-9, KEGG ID=C09989, METLIN ID=68068 ]","CAS Number":"708-18-9","ChEBI ID":"","Compound Name":"Tecostanine","Ionization mode":"+","Mass":"200.1895","Retention Time":"5.322","Score":"85.65","KEGG ID":"C09989","MS1 Composite Spectrum":"(201.1967, 58176.29)(202.2001, 7267.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Teleocidin B-1 -14.101","Annotations":"Teleocidin B-1 [ C28 H41 N3 O2, overall=58.31, db=58.31, CAS ID=95044-71-6, KEGG ID=C05150, METLIN ID=66297 ]","CAS Number":"95044-71-6","ChEBI ID":"","Compound Name":"Teleocidin B-1 -14.101","Ionization mode":"-","Mass":"451.3206","Retention Time":"14.101","Score":"58.31","KEGG ID":"C05150","MS1 Composite Spectrum":"(450.3133, 2424.38)(451.312, 1069.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H41 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Temoporfin","Annotations":"Temoporfin [ C44 H32 N4 O4, overall=41.88, db=41.88, CAS ID=122341-38-2, KEGG ID=C11730, METLIN ID=69182 ]","CAS Number":"122341-38-2","ChEBI ID":"","Compound Name":"Temoporfin","Ionization mode":"+","Mass":"702.2193","Retention Time":"1.623","Score":"41.88","KEGG ID":"C11730","MS1 Composite Spectrum":"(703.2265, 3866.81)(704.231, 1317.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H32 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tenovin-1","Annotations":"Tenovin-1 [ C20 H23 N3 O2 S, overall=58.82, db=58.82, CAS ID=380315-80-0, METLIN ID=45455 ]","CAS Number":"380315-80-0","ChEBI ID":"","Compound Name":"Tenovin-1","Ionization mode":"+","Mass":"391.1306","Retention Time":"4.286","Score":"58.82","KEGG ID":"","MS1 Composite Spectrum":"(392.1379, 8648.76)(393.143, 1597.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tenovin-6 +5.075","Annotations":"Tenovin-6 [ C25 H34 N4 O2 S, overall=68.31, db=68.31, CAS ID=1011557-82-6, METLIN ID=45456 ]","CAS Number":"1011557-82-6","ChEBI ID":"","Compound Name":"Tenovin-6 +5.075","Ionization mode":"+","Mass":"454.2411","Retention Time":"5.075","Score":"68.31","KEGG ID":"","MS1 Composite Spectrum":"(455.2471, 1344.51)(472.275, 13667.31)(473.2788, 3311.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tephcalostan","Annotations":"Tephcalostan [ C21 H14 O6, overall=52.15, db=52.15, Lipid ID=LMPK12090001, METLIN ID=48315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephcalostan","Ionization mode":"-","Mass":"362.0806","Retention Time":"1.232","Score":"52.15","KEGG ID":"","MS1 Composite Spectrum":"(361.0733, 2772.17)(362.0791, 945.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12090001"},{"Metabolite":"Tephrowatsin A","Annotations":"Tephrowatsin A [ C22 H26 O4, overall=81.76, db=81.76, Lipid ID=LMPK12020160, KEGG ID=C09970, METLIN ID=47376 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephrowatsin A","Ionization mode":"+","Mass":"376.1644","Retention Time":"5.1","Score":"81.76","KEGG ID":"C09970","MS1 Composite Spectrum":"(377.1716, 7758.72)(378.1763, 1845.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020160"},{"Metabolite":"Tephrowatsin A +1.397","Annotations":"Tephrowatsin A [ C22 H26 O4, overall=43.91, db=43.91, Lipid ID=LMPK12020160, KEGG ID=C09970, METLIN ID=47376 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephrowatsin A +1.397","Ionization mode":"+","Mass":"354.1812","Retention Time":"1.397","Score":"43.91","KEGG ID":"C09970","MS1 Composite Spectrum":"(377.1676, 1984.53)(372.2158, 3526.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020160"},{"Metabolite":"Tephrowatsin A +4.827","Annotations":"Tephrowatsin A [ C22 H26 O4, overall=56.89, db=56.89, Lipid ID=LMPK12020160, KEGG ID=C09970, METLIN ID=47376 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephrowatsin A +4.827","Ionization mode":"+","Mass":"376.1656","Retention Time":"4.827","Score":"56.89","KEGG ID":"C09970","MS1 Composite Spectrum":"(377.1728, 3234.22)(378.1775, 1493.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020160"},{"Metabolite":"Tephrowatsin B","Annotations":"Tephrowatsin B [ C22 H24 O3, overall=67.48, db=67.48, Lipid ID=LMPK12020283, METLIN ID=47499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephrowatsin B","Ionization mode":"-","Mass":"382.1802","Retention Time":"7.219","Score":"67.48","KEGG ID":"","MS1 Composite Spectrum":"(381.1729, 5390.16)(382.175, 1817.42)(383.1729, 785.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020283"},{"Metabolite":"Tephrowatsin B +5.928","Annotations":"Tephrowatsin B [ C22 H24 O3, overall=19.95, db=19.95, Lipid ID=LMPK12020283, METLIN ID=47499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephrowatsin B +5.928","Ionization mode":"+","Mass":"336.1696","Retention Time":"5.928","Score":"19.95","KEGG ID":"","MS1 Composite Spectrum":"(359.1615, 1382.67)(337.1762, 4812.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020283"},{"Metabolite":"Terbacil +1.39","Annotations":"Terbacil [ C9 H13 Cl N2 O2, overall=42.52, db=42.52, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ]","CAS Number":"5902-51-2","ChEBI ID":"","Compound Name":"Terbacil +1.39","Ionization mode":"+","Mass":"216.0661","Retention Time":"1.39","Score":"42.52","KEGG ID":"C10963","MS1 Composite Spectrum":"(217.0744, 2702.47)(234.0993, 3974.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Terbacil -1.097","Annotations":"Terbacil [ C9 H13 Cl N2 O2, overall=18.98, db=18.98, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ]","CAS Number":"5902-51-2","ChEBI ID":"","Compound Name":"Terbacil -1.097","Ionization mode":"-","Mass":"216.0641","Retention Time":"1.097","Score":"18.98","KEGG ID":"C10963","MS1 Composite Spectrum":"(215.0562, 3046.51)(275.0794, 1524.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Terbacil -3.419","Annotations":"Terbacil [ C9 H13 Cl N2 O2, overall=27.50, db=27.50, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ]","CAS Number":"5902-51-2","ChEBI ID":"","Compound Name":"Terbacil -3.419","Ionization mode":"-","Mass":"216.0641","Retention Time":"3.419","Score":"27.5","KEGG ID":"C10963","MS1 Composite Spectrum":"(215.0569, 3442.34)(275.0779, 1401.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Terbucarb","Annotations":"Terbucarb [ C17 H27 N O2, overall=97.62, db=97.62, CAS ID=1918-11-2, KEGG ID=C19129, METLIN ID=72871 ]","CAS Number":"11/2/1918","ChEBI ID":"","Compound Name":"Terbucarb","Ionization mode":"+","Mass":"277.2048","Retention Time":"6.618","Score":"97.62","KEGG ID":"C19129","MS1 Composite Spectrum":"(278.2121, 8715250.0)(279.2146, 1551496.0)(280.2182, 175537.88)(281.2205, 14691.12)(282.2191, 402.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Terbutaline-1-glucuronide","Annotations":"Terbutaline-1-glucuronide [ C18 H27 N O9, overall=73.84, db=73.84, CAS ID=, METLIN ID=2764 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Terbutaline-1-glucuronide","Ionization mode":"+","Mass":"418.1957","Retention Time":"3.44","Score":"73.84","KEGG ID":"","MS1 Composite Spectrum":"(419.2029, 12413.56)(420.2052, 3432.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Terbutaline-1-glucuronide +1.633","Annotations":"Terbutaline-1-glucuronide [ C18 H27 N O9, overall=42.67, db=42.67, CAS ID=, METLIN ID=2764 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Terbutaline-1-glucuronide +1.633","Ionization mode":"+","Mass":"401.1669","Retention Time":"1.633","Score":"42.67","KEGG ID":"","MS1 Composite Spectrum":"(402.1739, 2498.23)(419.201, 2682.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Testosterone phenylpropionate","Annotations":"Testosterone phenylpropionate [ C28 H36 O3, overall=94.00, db=94.00, CAS ID=1255-49-8, KEGG ID=C14667, METLIN ID=70245 ]","CAS Number":"1255-49-8","ChEBI ID":"","Compound Name":"Testosterone phenylpropionate","Ionization mode":"+","Mass":"442.247","Retention Time":"5.951","Score":"94","KEGG ID":"C14667","MS1 Composite Spectrum":"(443.2542, 82220.47)(444.2577, 24120.92)(445.2601, 5089.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Testosterone phenylpropionate +7.142","Annotations":"Testosterone phenylpropionate [ C28 H36 O3, overall=75.16, db=75.16, CAS ID=1255-49-8, KEGG ID=C14667, METLIN ID=70245 ]","CAS Number":"1255-49-8","ChEBI ID":"","Compound Name":"Testosterone phenylpropionate +7.142","Ionization mode":"+","Mass":"442.2467","Retention Time":"7.142","Score":"75.16","KEGG ID":"C14667","MS1 Composite Spectrum":"(443.254, 8604.45)(444.2576, 2603.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Testosterone sulfate","Annotations":"Testosterone sulfate [ C19 H28 O5 S, overall=41.77, db=41.77, Lipid ID=LMST05020032, CAS ID=651-45-6, KEGG ID=C00535, METLIN ID=3558, HMP ID=HMDB02833 ]","CAS Number":"651-45-6","ChEBI ID":"","Compound Name":"Testosterone sulfate","Ionization mode":"+","Mass":"368.1664","Retention Time":"3.417","Score":"41.77","KEGG ID":"C00535","MS1 Composite Spectrum":"(369.1756, 1659.01)(386.1981, 2578.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"1","HMP ID":"HMDB02833","LMP ID":"LMST05020032"},{"Metabolite":"Tetrac","Annotations":"Tetrac [ C14 H8 I4 O4, overall=63.62, db=63.62, CAS ID=67-30-1, METLIN ID=43907 ]","CAS Number":"67-30-1","ChEBI ID":"","Compound Name":"Tetrac","Ionization mode":"+","Mass":"769.641","Retention Time":"13.745","Score":"63.62","KEGG ID":"","MS1 Composite Spectrum":"(770.6483, 5485.25)(771.6534, 1576.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 I4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"tetradeca-13-en-2,4-diyn-1-ol","Annotations":"tetradeca-13-en-2,4-diyn-1-ol [ C14 H20 O, overall=44.37, db=44.37, Lipid ID=LMFA05000016, METLIN ID=75243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"tetradeca-13-en-2,4-diyn-1-ol","Ionization mode":"+","Mass":"204.1502","Retention Time":"1.405","Score":"44.37","KEGG ID":"","MS1 Composite Spectrum":"(227.1398, 9505.55)(205.155, 1800.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000016"},{"Metabolite":"Tetradecanoic acid, 11-hydroxy-, (S)-; Convolvulinolic acid","Annotations":"Tetradecanoic acid, 11-hydroxy-, (S)-; Convolvulinolic acid [ C14 H28 O3, overall=79.09, db=79.09, Lipid ID=LMFA01050325, METLIN ID=74685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetradecanoic acid, 11-hydroxy-, (S)-; Convolvulinolic acid","Ionization mode":"-","Mass":"244.2036","Retention Time":"10.58","Score":"79.09","KEGG ID":"","MS1 Composite Spectrum":"(243.1963, 4084.25)(244.2, 866.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050325"},{"Metabolite":"Tetradecyl sulfate +10.095","Annotations":"Tetradecyl sulfate [ C14 H30 O4 S, overall=36.31, db=36.31, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ]","CAS Number":"139-88-8","ChEBI ID":"","Compound Name":"Tetradecyl sulfate +10.095","Ionization mode":"+","Mass":"294.187","Retention Time":"10.095","Score":"36.31","KEGG ID":"D06882","MS1 Composite Spectrum":"(317.1776, 2027.69)(312.2189, 1691.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradecylamine +10.24","Annotations":"Tetradecylamine [ C14 H31 N, overall=75.58, db=75.58, CAS ID=2016-42-4, METLIN ID=3313 ]","CAS Number":"2016-42-4","ChEBI ID":"","Compound Name":"Tetradecylamine +10.24","Ionization mode":"+","Mass":"213.2458","Retention Time":"10.24","Score":"75.58","KEGG ID":"","MS1 Composite Spectrum":"(214.2531, 5296.97)(215.2577, 1165.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradecylamine +9.153","Annotations":"Tetradecylamine [ C14 H31 N, overall=78.23, db=78.23, CAS ID=2016-42-4, METLIN ID=3313 ]","CAS Number":"2016-42-4","ChEBI ID":"","Compound Name":"Tetradecylamine +9.153","Ionization mode":"+","Mass":"213.2468","Retention Time":"9.153","Score":"78.23","KEGG ID":"","MS1 Composite Spectrum":"(214.254, 6743.23)(215.2571, 1349.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradifon","Annotations":"Tetradifon [ C12 H6 Cl4 O2 S, overall=22.35, db=22.35, CAS ID=116-29-0, KEGG ID=C18451, METLIN ID=72257 ]","CAS Number":"116-29-0","ChEBI ID":"","Compound Name":"Tetradifon","Ionization mode":"+","Mass":"331.9048","Retention Time":"0.881","Score":"22.35","KEGG ID":"C18451","MS1 Composite Spectrum":"(354.895, 18231.1)(686.7935, 7179.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 Cl4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetrahomomethionine +0.984","Annotations":"Tetrahomomethionine [ C9 H19 N O2 S, overall=40.92, db=40.92, CAS ID=, KEGG ID=C17225, METLIN ID=64504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetrahomomethionine +0.984","Ionization mode":"+","Mass":"223.1227","Retention Time":"0.984","Score":"40.92","KEGG ID":"C17225","MS1 Composite Spectrum":"(206.1197, 11503.55)(224.1276, 2044.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetrahydrocortisone-3,21-diacetate","Annotations":"Tetrahydrocortisone-3,21-diacetate [ C25 H36 O7, overall=66.21, db=66.21, CAS ID=, METLIN ID=44530 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetrahydrocortisone-3,21-diacetate","Ionization mode":"+","Mass":"465.2727","Retention Time":"5.689","Score":"66.21","KEGG ID":"","MS1 Composite Spectrum":"(466.28, 5347.35)(467.2867, 1830.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetrahydrogeranylgeranyl diphosphate","Annotations":"Tetrahydrogeranylgeranyl diphosphate [ C20 H40 O7 P2, overall=44.46, db=44.46, KEGG ID=C17440, METLIN ID=71691 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetrahydrogeranylgeranyl diphosphate","Ionization mode":"+","Mass":"471.2484","Retention Time":"6.281","Score":"44.46","KEGG ID":"C17440","MS1 Composite Spectrum":"(472.2557, 4059.51)(473.2586, 1604.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H40 O7 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetrahydroneopterin","Annotations":"Tetrahydroneopterin [ C9 H15 N5 O4, overall=57.96, db=57.96, CAS ID=25976-00-5, METLIN ID=5890, HMP ID=HMDB00942 ]","CAS Number":"25976-00-5","ChEBI ID":"","Compound Name":"Tetrahydroneopterin","Ionization mode":"-","Mass":"280.114","Retention Time":"3.258","Score":"57.96","KEGG ID":"","MS1 Composite Spectrum":"(559.2223, 1732.0)(560.2248, 894.51)(279.1043, 585.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N5 O4","Frequency":"1","HMP ID":"HMDB00942","LMP ID":""},{"Metabolite":"Tetrahydropteridine +1.115","Annotations":"Tetrahydropteridine [ C6 H8 N4, overall=46.55, db=46.55, CAS ID=10593-78-9, KEGG ID=C05650, METLIN ID=6086, HMP ID=HMDB01216 ]","CAS Number":"10593-78-9","ChEBI ID":"","Compound Name":"Tetrahydropteridine +1.115","Ionization mode":"+","Mass":"136.0744","Retention Time":"1.115","Score":"46.55","KEGG ID":"C05650","MS1 Composite Spectrum":"(159.0637, 3626.0)(154.1075, 1261.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N4","Frequency":"1","HMP ID":"HMDB01216","LMP ID":""},{"Metabolite":"Tetranor Iloprost","Annotations":"Tetranor Iloprost [ C18 H26 O4, overall=82.12, db=82.12, CAS ID=93220-69-0, METLIN ID=780 ]","CAS Number":"93220-69-0","ChEBI ID":"","Compound Name":"Tetranor Iloprost","Ionization mode":"-","Mass":"306.1825","Retention Time":"9.526","Score":"82.12","KEGG ID":"","MS1 Composite Spectrum":"(305.1752, 4382.28)(306.1782, 970.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor Iloprost +1.073","Annotations":"Tetranor Iloprost [ C18 H26 O4, overall=74.62, db=74.62, CAS ID=93220-69-0, METLIN ID=780 ]","CAS Number":"93220-69-0","ChEBI ID":"","Compound Name":"Tetranor Iloprost +1.073","Ionization mode":"+","Mass":"328.1646","Retention Time":"1.073","Score":"74.62","KEGG ID":"","MS1 Composite Spectrum":"(329.1718, 10604.92)(330.1737, 2668.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor-PGF1alpha +3.062","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=59.60, db=59.60, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha +3.062","Ionization mode":"+","Mass":"322.1752","Retention Time":"3.062","Score":"59.6","KEGG ID":"","MS1 Composite Spectrum":"(323.1825, 8793.6)(324.1872, 3212.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010213"},{"Metabolite":"Tetranor-PGF1alpha +8.338","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=62.13, db=62.13, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha +8.338","Ionization mode":"+","Mass":"322.1756","Retention Time":"8.338","Score":"62.13","KEGG ID":"","MS1 Composite Spectrum":"(323.1829, 3914.54)(324.1892, 1100.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010213"},{"Metabolite":"Tetrasul","Annotations":"Tetrasul [ C12 H6 Cl4 S, overall=58.43, db=58.43, CAS ID=2227-13-6, KEGG ID=C19032, METLIN ID=72783 ]","CAS Number":"2227-13-6","ChEBI ID":"","Compound Name":"Tetrasul","Ionization mode":"-","Mass":"321.8948","Retention Time":"0.831","Score":"58.43","KEGG ID":"C19032","MS1 Composite Spectrum":"(320.8875, 3364.06)(321.8943, 512.49)(322.8862, 885.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 Cl4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tfa-VAL-TYR-VAL-OH","Annotations":"Tfa-VAL-TYR-VAL-OH [ C21 H28 F3 N3 O6, overall=72.87, db=72.87, CAS ID=64577-63-5, METLIN ID=44312 ]","CAS Number":"64577-63-5","ChEBI ID":"","Compound Name":"Tfa-VAL-TYR-VAL-OH","Ionization mode":"+","Mass":"497.1726","Retention Time":"1.066","Score":"72.87","KEGG ID":"","MS1 Composite Spectrum":"(498.1799, 7928.72)(499.1849, 1904.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 F3 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +13.45","Annotations":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] [ C55 H100 O6, overall=61.46, db=61.46, Lipid ID=LMGL03010135, CAS ID=, METLIN ID=4832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +13.45","Ionization mode":"+","Mass":"873.7778","Retention Time":"13.45","Score":"61.46","KEGG ID":"","MS1 Composite Spectrum":"(874.7851, 3061.09)(875.7891, 1855.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H100 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010135"},{"Metabolite":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +14.11","Annotations":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] [ C55 H100 O6, overall=35.34, db=35.34, Lipid ID=LMGL03010135, CAS ID=, METLIN ID=4832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +14.11","Ionization mode":"+","Mass":"856.7492","Retention Time":"14.11","Score":"35.34","KEGG ID":"","MS1 Composite Spectrum":"(879.7375, 1585.92)(874.7843, 1398.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H100 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010135"},{"Metabolite":"TG(16:1(9Z)/17:0/17:1(9Z))[iso6]","Annotations":"TG(16:1(9Z)/17:0/17:1(9Z))[iso6] [ C53 H98 O6, overall=53.41, db=53.41, Lipid ID=LMGL03010033, CAS ID=, METLIN ID=4732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:1(9Z)/17:0/17:1(9Z))[iso6]","Ionization mode":"+","Mass":"847.7602","Retention Time":"13.743","Score":"53.41","KEGG ID":"","MS1 Composite Spectrum":"(848.7675, 2078.48)(849.7708, 1452.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H98 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010033"},{"Metabolite":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105","Annotations":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] [ C55 H98 O6, overall=67.83, db=67.83, Lipid ID=LMGL03010142, CAS ID=, METLIN ID=4839 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105","Ionization mode":"+","Mass":"871.7619","Retention Time":"14.105","Score":"67.83","KEGG ID":"","MS1 Composite Spectrum":"(872.7691, 1955.47)(873.7705, 1584.58)(874.7787, 1299.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H98 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010142"},{"Metabolite":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105 :1","Annotations":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] [ C55 H98 O6, overall=40.94, db=40.94, Lipid ID=LMGL03010142, CAS ID=, METLIN ID=4839 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105 :1","Ionization mode":"+","Mass":"854.7382","Retention Time":"14.105","Score":"40.94","KEGG ID":"","MS1 Composite Spectrum":"(877.7282, 1913.84)(872.7709, 1741.57)(873.7735, 1230.73)(874.7839, 1802.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H98 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010142"},{"Metabolite":"TG(17:0/17:1(10Z)/17:0) (d5)","Annotations":"TG(17:0/17:1(10Z)/17:0) (d5) [ C54 H97 D5 O6, overall=59.59, db=59.59, Lipid ID=LMGL03010012, METLIN ID=36804 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(17:0/17:1(10Z)/17:0) (d5)","Ionization mode":"+","Mass":"873.7799","Retention Time":"14.116","Score":"59.59","KEGG ID":"","MS1 Composite Spectrum":"(874.7871, 2752.95)(875.7905, 1854.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H97 D5 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010012"},{"Metabolite":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6]","Annotations":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] [ C53 H96 O6, overall=62.32, db=62.32, METLIN ID=61755, HMP ID=HMDB10449 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6]","Ionization mode":"+","Mass":"828.7195","Retention Time":"13.445","Score":"62.32","KEGG ID":"","MS1 Composite Spectrum":"(851.706, 1648.61)(846.7545, 2873.63)(847.7576, 1640.08)(848.7683, 1537.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H96 O6","Frequency":"1","HMP ID":"HMDB10449","LMP ID":""},{"Metabolite":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +13.736","Annotations":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] [ C53 H96 O6, overall=67.44, db=67.44, METLIN ID=61755, HMP ID=HMDB10449 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +13.736","Ionization mode":"+","Mass":"845.7475","Retention Time":"13.736","Score":"67.44","KEGG ID":"","MS1 Composite Spectrum":"(846.7547, 2858.27)(847.7575, 1773.47)(848.7661, 1399.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H96 O6","Frequency":"1","HMP ID":"HMDB10449","LMP ID":""},{"Metabolite":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +14.107","Annotations":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] [ C53 H96 O6, overall=56.23, db=56.23, METLIN ID=61755, HMP ID=HMDB10449 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +14.107","Ionization mode":"+","Mass":"845.7445","Retention Time":"14.107","Score":"56.23","KEGG ID":"","MS1 Composite Spectrum":"(846.7518, 2105.72)(847.7566, 1301.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H96 O6","Frequency":"1","HMP ID":"HMDB10449","LMP ID":""},{"Metabolite":"TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3]","Annotations":"TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] [ C57 H94 O6, overall=53.14, db=53.14, METLIN ID=61805, HMP ID=HMDB10518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3]","Ionization mode":"-","Mass":"874.7104","Retention Time":"13.431","Score":"53.14","KEGG ID":"","MS1 Composite Spectrum":"(873.7024, 600.98)(919.7088, 2153.28)(920.711, 935.93)(921.7119, 878.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H94 O6","Frequency":"1","HMP ID":"HMDB10518","LMP ID":""},{"Metabolite":"THA +8.268","Annotations":"THA [ C24 H36 O2, overall=81.70, db=81.70, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +8.268","Ionization mode":"+","Mass":"356.2714","Retention Time":"8.268","Score":"81.7","KEGG ID":"","MS1 Composite Spectrum":"(357.2786, 6908.56)(358.283, 1948.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"THA +9.251","Annotations":"THA [ C24 H36 O2, overall=83.62, db=83.62, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +9.251","Ionization mode":"+","Mass":"356.2716","Retention Time":"9.251","Score":"83.62","KEGG ID":"","MS1 Composite Spectrum":"(357.2789, 16036.91)(358.2825, 4317.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"THA +9.34","Annotations":"THA [ C24 H36 O2, overall=47.62, db=47.62, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +9.34","Ionization mode":"+","Mass":"374.2823","Retention Time":"9.34","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(357.2788, 2928.43)(375.2899, 1692.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"THA +9.723","Annotations":"THA [ C24 H36 O2, overall=99.52, db=99.52, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +9.723","Ionization mode":"+","Mass":"356.2715","Retention Time":"9.723","Score":"99.52","KEGG ID":"","MS1 Composite Spectrum":"(357.2788, 39030.55)(358.2823, 10682.19)(359.2853, 1907.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Thalicsessine","Annotations":"Thalicsessine [ C22 H27 N O4, overall=54.63, db=54.63, CAS ID=113807-86-6, KEGG ID=C08714, METLIN ID=67148 ]","CAS Number":"113807-86-6","ChEBI ID":"","Compound Name":"Thalicsessine","Ionization mode":"-","Mass":"429.2169","Retention Time":"6.751","Score":"54.63","KEGG ID":"C08714","MS1 Composite Spectrum":"(428.2096, 1981.58)(429.2099, 898.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thalmine","Annotations":"Thalmine [ C37 H40 N2 O6, overall=47.74, db=47.74, CAS ID=7682-65-7, KEGG ID=C09659, METLIN ID=67867 ]","CAS Number":"7682-65-7","ChEBI ID":"","Compound Name":"Thalmine","Ionization mode":"+","Mass":"625.3165","Retention Time":"6.74","Score":"47.74","KEGG ID":"C09659","MS1 Composite Spectrum":"(626.3238, 3171.86)(627.3332, 1394.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H40 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thalsimine -9.013","Annotations":"Thalsimine [ C38 H40 N2 O7, overall=21.06, db=21.06, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ]","CAS Number":"5525-36-0","ChEBI ID":"","Compound Name":"Thalsimine -9.013","Ionization mode":"-","Mass":"636.2881","Retention Time":"9.013","Score":"21.06","KEGG ID":"C09661","MS1 Composite Spectrum":"(635.2813, 2383.21)(681.2859, 1766.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H40 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thalsimine -9.071","Annotations":"Thalsimine [ C38 H40 N2 O7, overall=47.93, db=47.93, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ]","CAS Number":"5525-36-0","ChEBI ID":"","Compound Name":"Thalsimine -9.071","Ionization mode":"-","Mass":"636.2881","Retention Time":"9.071","Score":"47.93","KEGG ID":"C09661","MS1 Composite Spectrum":"(635.2808, 4439.68)(636.2836, 1972.85)(681.2865, 3982.54)(682.2887, 1737.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H40 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Theaflavanin","Annotations":"Theaflavanin [ C20 H16 O8, overall=76.87, db=76.87, CAS ID=4670-05-7, METLIN ID=44212 ]","CAS Number":"5/7/4670","ChEBI ID":"","Compound Name":"Theaflavanin","Ionization mode":"-","Mass":"384.0869","Retention Time":"5.071","Score":"76.87","KEGG ID":"","MS1 Composite Spectrum":"(383.0796, 8441.44)(384.0839, 1914.51)(385.0825, 774.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Theophylline +1.003","Annotations":"Theophylline [ C7 H8 N4 O2, overall=46.07, db=46.07, CAS ID=58-55-9, KEGG ID=C07130, METLIN ID=1458, HMP ID=HMDB01889 ]","CAS Number":"58-55-9","ChEBI ID":"","Compound Name":"Theophylline +1.003","Ionization mode":"+","Mass":"180.0632","Retention Time":"1.003","Score":"46.07","KEGG ID":"C07130","MS1 Composite Spectrum":"(203.0534, 17065.09)(198.095, 11952.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O2","Frequency":"1","HMP ID":"HMDB01889","LMP ID":""},{"Metabolite":"Theophylline +3.114","Annotations":"Theophylline [ C7 H8 N4 O2, overall=46.31, db=46.31, CAS ID=58-55-9, KEGG ID=C07130, METLIN ID=1458, HMP ID=HMDB01889 ]","CAS Number":"58-55-9","ChEBI ID":"","Compound Name":"Theophylline +3.114","Ionization mode":"+","Mass":"158.0831","Retention Time":"3.114","Score":"46.31","KEGG ID":"C07130","MS1 Composite Spectrum":"(181.0715, 3508.61)(339.1587, 1369.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O2","Frequency":"1","HMP ID":"HMDB01889","LMP ID":""},{"Metabolite":"Thiacetazone -0.868","Annotations":"Thiacetazone [ C10 H12 N4 O S, overall=72.59, db=72.59, CAS ID=104-06-3, METLIN ID=2827 ]","CAS Number":"104-06-3","ChEBI ID":"","Compound Name":"Thiacetazone -0.868","Ionization mode":"-","Mass":"282.0797","Retention Time":"0.868","Score":"72.59","KEGG ID":"","MS1 Composite Spectrum":"(281.0725, 6739.0)(282.0751, 904.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiamethoxam","Annotations":"Thiamethoxam [ C8 H10 Cl N5 O3 S, overall=54.78, db=54.78, CAS ID=153719-23-4, KEGG ID=C18513, METLIN ID=72319 ]","CAS Number":"153719-23-4","ChEBI ID":"","Compound Name":"Thiamethoxam","Ionization mode":"-","Mass":"291.0198","Retention Time":"5.495","Score":"54.78","KEGG ID":"C18513","MS1 Composite Spectrum":"(290.0126, 6087.22)(291.0161, 1116.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 Cl N5 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiamine disulfide","Annotations":"Thiamine disulfide [ C24 H34 N8 O4 S2, overall=45.61, db=45.61, KEGG ID=C18377, METLIN ID=72189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thiamine disulfide","Ionization mode":"+","Mass":"579.2379","Retention Time":"1.4","Score":"45.61","KEGG ID":"C18377","MS1 Composite Spectrum":"(580.2452, 5582.18)(581.2463, 1716.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N8 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiamine disulfide -1.614","Annotations":"Thiamine disulfide [ C24 H34 N8 O4 S2, overall=59.28, db=59.28, KEGG ID=C18377, METLIN ID=72189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thiamine disulfide -1.614","Ionization mode":"-","Mass":"562.2102","Retention Time":"1.614","Score":"59.28","KEGG ID":"C18377","MS1 Composite Spectrum":"(561.2038, 2519.13)(562.2057, 838.95)(563.2065, 844.15)(607.2073, 2437.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N8 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiamylal","Annotations":"Thiamylal [ C12 H18 N2 O2 S, overall=86.40, db=86.40, CAS ID=77-27-0, KEGG ID=C07846, METLIN ID=66752 ]","CAS Number":"77-27-0","ChEBI ID":"","Compound Name":"Thiamylal","Ionization mode":"+","Mass":"271.136","Retention Time":"3.985","Score":"86.4","KEGG ID":"C07846","MS1 Composite Spectrum":"(272.1433, 12131.76)(273.1457, 1806.2)(274.1383, 1410.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiarubrine B","Annotations":"Thiarubrine B [ C13 H8 S2, overall=80.23, db=80.23, CAS ID=71539-72-5, KEGG ID=C08462, METLIN ID=66995 ]","CAS Number":"71539-72-5","ChEBI ID":"","Compound Name":"Thiarubrine B","Ionization mode":"-","Mass":"288.0299","Retention Time":"4.673","Score":"80.23","KEGG ID":"C08462","MS1 Composite Spectrum":"(287.0226, 13430.68)(288.0257, 2035.12)(289.0196, 912.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thifluzamide","Annotations":"Thifluzamide [ C13 H6 Br2 F6 N2 O2 S, overall=32.84, db=32.84, CAS ID=130000-40-7, KEGG ID=C18505, METLIN ID=72311 ]","CAS Number":"130000-40-7","ChEBI ID":"","Compound Name":"Thifluzamide","Ionization mode":"+","Mass":"525.8392","Retention Time":"0.882","Score":"32.84","KEGG ID":"C18505","MS1 Composite Spectrum":"(548.8283, 9425.4)(526.8471, 2086.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H6 Br2 F6 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiobenzamide","Annotations":"Thiobenzamide [ C7 H7 N S, overall=76.85, db=76.85, CAS ID=2227-79-4, KEGG ID=C16281, METLIN ID=71171 ]","CAS Number":"2227-79-4","ChEBI ID":"","Compound Name":"Thiobenzamide","Ionization mode":"-","Mass":"197.0508","Retention Time":"5.18","Score":"76.85","KEGG ID":"C16281","MS1 Composite Spectrum":"(196.0436, 12894.53)(197.047, 1689.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiocarlide","Annotations":"Thiocarlide [ C23 H32 N2 O2 S, overall=37.49, db=37.49, CAS ID=910-86-1, METLIN ID=64625 ]","CAS Number":"910-86-1","ChEBI ID":"","Compound Name":"Thiocarlide","Ionization mode":"+","Mass":"400.2216","Retention Time":"6.98","Score":"37.49","KEGG ID":"","MS1 Composite Spectrum":"(401.2278, 3248.0)(801.4547, 1558.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=69.36, db=69.36, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide","Ionization mode":"-","Mass":"226.0144","Retention Time":"0.958","Score":"69.36","KEGG ID":"C14873","MS1 Composite Spectrum":"(225.0071, 14395.26)(226.0082, 1374.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -1.037","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=98.18, db=98.18, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -1.037","Ionization mode":"-","Mass":"165.9936","Retention Time":"1.037","Score":"98.18","KEGG ID":"C14873","MS1 Composite Spectrum":"(164.9863, 22954.31)(165.9892, 1234.94)(166.9864, 1005.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiophanate","Annotations":"Thiophanate [ C14 H18 N4 O4 S2, overall=58.27, db=58.27, CAS ID=23564-06-9, KEGG ID=C18918, METLIN ID=72679 ]","CAS Number":"23564-06-9","ChEBI ID":"","Compound Name":"Thiophanate","Ionization mode":"+","Mass":"387.1031","Retention Time":"3.593","Score":"58.27","KEGG ID":"C18918","MS1 Composite Spectrum":"(388.1104, 3270.73)(389.1121, 1236.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N4 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thioquinox","Annotations":"Thioquinox [ C9 H4 N2 S3, overall=72.99, db=72.99, CAS ID=93-75-4, KEGG ID=C18946, METLIN ID=72706 ]","CAS Number":"93-75-4","ChEBI ID":"","Compound Name":"Thioquinox","Ionization mode":"-","Mass":"235.9533","Retention Time":"3.942","Score":"72.99","KEGG ID":"C18946","MS1 Composite Spectrum":"(234.946, 6945.14)(235.9487, 763.71)(236.9438, 2107.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 N2 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Ala Arg","Annotations":"Thr Ala Arg [ C13 H26 N6 O5, overall=67.72, db=67.72, METLIN ID=21676 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ala Arg","Ionization mode":"+","Mass":"363.223","Retention Time":"5.56","Score":"67.72","KEGG ID":"","MS1 Composite Spectrum":"(364.2303, 33620.29)(365.2329, 2216.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Ala Lys","Annotations":"Thr Ala Lys [ C13 H26 N4 O5, overall=83.37, db=83.37, METLIN ID=16907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ala Lys","Ionization mode":"+","Mass":"318.1903","Retention Time":"1.213","Score":"83.37","KEGG ID":"","MS1 Composite Spectrum":"(319.1976, 9336.74)(320.1998, 1753.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Ala Thr +3.892","Annotations":"Thr Ala Thr [ C11 H21 N3 O6, overall=53.55, db=53.55, METLIN ID=23238 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ala Thr +3.892","Ionization mode":"+","Mass":"291.1451","Retention Time":"3.892","Score":"53.55","KEGG ID":"","MS1 Composite Spectrum":"(292.1523, 4151.36)(293.1503, 1157.89)(294.1407, 612.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Asn Asn","Annotations":"Thr Asn Asn [ C12 H21 N5 O7, overall=48.07, db=48.07, METLIN ID=15954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Asn Asn","Ionization mode":"+","Mass":"347.1465","Retention Time":"3.105","Score":"48.07","KEGG ID":"","MS1 Composite Spectrum":"(348.1537, 2715.02)(349.1529, 1381.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Asp Ile","Annotations":"Thr Asp Ile [ C14 H25 N3 O7, overall=57.99, db=57.99, METLIN ID=20490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Asp Ile","Ionization mode":"-","Mass":"347.1687","Retention Time":"3.451","Score":"57.99","KEGG ID":"","MS1 Composite Spectrum":"(346.1614, 3671.3)(347.1631, 1235.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Asp Pro","Annotations":"Thr Asp Pro [ C13 H21 N3 O7, overall=41.14, db=41.14, METLIN ID=18364 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Asp Pro","Ionization mode":"+","Mass":"331.1402","Retention Time":"1.627","Score":"41.14","KEGG ID":"","MS1 Composite Spectrum":"(332.1467, 1948.88)(349.1762, 1562.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Gln Ala","Annotations":"Thr Gln Ala [ C12 H22 N4 O6, overall=12.99, db=12.99, METLIN ID=20190 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Gln Ala","Ionization mode":"+","Mass":"318.1507","Retention Time":"1.398","Score":"12.99","KEGG ID":"","MS1 Composite Spectrum":"(341.1419, 2330.61)(319.1569, 3350.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Gln Val","Annotations":"Thr Gln Val [ C14 H26 N4 O6, overall=62.38, db=62.38, METLIN ID=18128 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Gln Val","Ionization mode":"+","Mass":"346.1848","Retention Time":"0.945","Score":"62.38","KEGG ID":"","MS1 Composite Spectrum":"(347.1921, 4972.96)(348.1979, 1391.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Gly Ser","Annotations":"Thr Gly Ser [ C9 H17 N3 O6, overall=54.50, db=54.50, METLIN ID=21596 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Gly Ser","Ionization mode":"+","Mass":"280.1363","Retention Time":"3.239","Score":"54.5","KEGG ID":"","MS1 Composite Spectrum":"(281.1435, 23573.55)(282.1471, 5310.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Ile Val","Annotations":"Thr Ile Val [ C15 H29 N3 O5, overall=74.63, db=74.63, METLIN ID=17842 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ile Val","Ionization mode":"-","Mass":"331.2091","Retention Time":"3.855","Score":"74.63","KEGG ID":"","MS1 Composite Spectrum":"(330.2019, 3627.51)(331.2059, 797.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu +0.946","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=81.24, db=81.24, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu +0.946","Ionization mode":"+","Mass":"232.1429","Retention Time":"0.946","Score":"81.24","KEGG ID":"","MS1 Composite Spectrum":"(233.1501, 20435.75)(234.1523, 3196.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu +3.004","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=49.52, db=49.52, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu +3.004","Ionization mode":"+","Mass":"254.1273","Retention Time":"3.004","Score":"49.52","KEGG ID":"","MS1 Composite Spectrum":"(255.1346, 3708.5)(256.1281, 1472.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu +8.685","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=66.10, db=66.10, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu +8.685","Ionization mode":"+","Mass":"249.1712","Retention Time":"8.685","Score":"66.1","KEGG ID":"","MS1 Composite Spectrum":"(250.1785, 5582.96)(251.173, 953.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu -2.252","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=84.08, db=84.08, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu -2.252","Ionization mode":"-","Mass":"232.1421","Retention Time":"2.252","Score":"84.08","KEGG ID":"","MS1 Composite Spectrum":"(231.1348, 5336.63)(232.137, 747.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu -3.79","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=85.73, db=85.73, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu -3.79","Ionization mode":"-","Mass":"232.1419","Retention Time":"3.79","Score":"85.73","KEGG ID":"","MS1 Composite Spectrum":"(231.1347, 25736.42)(232.138, 2567.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Lys","Annotations":"Thr Lys [ C10 H21 N3 O4, overall=49.91, db=49.91, METLIN ID=23989 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Lys","Ionization mode":"+","Mass":"269.1383","Retention Time":"1.396","Score":"49.91","KEGG ID":"","MS1 Composite Spectrum":"(270.1456, 11773.87)(271.1383, 5719.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Lys Lys","Annotations":"Thr Lys Lys [ C16 H33 N5 O5, overall=50.47, db=50.47, METLIN ID=20576 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Lys Lys","Ionization mode":"+","Mass":"375.2517","Retention Time":"6.403","Score":"50.47","KEGG ID":"","MS1 Composite Spectrum":"(376.259, 5930.96)(377.2613, 1621.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Phe Phe +5.118","Annotations":"Thr Phe Phe [ C22 H27 N3 O5, overall=72.52, db=72.52, METLIN ID=23264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Phe Phe +5.118","Ionization mode":"+","Mass":"413.195","Retention Time":"5.118","Score":"72.52","KEGG ID":"","MS1 Composite Spectrum":"(414.2022, 7635.37)(415.2072, 2432.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Phe Phe +5.163","Annotations":"Thr Phe Phe [ C22 H27 N3 O5, overall=80.18, db=80.18, METLIN ID=23264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Phe Phe +5.163","Ionization mode":"+","Mass":"413.1947","Retention Time":"5.163","Score":"80.18","KEGG ID":"","MS1 Composite Spectrum":"(414.202, 9872.72)(415.2048, 2799.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Phe Phe +5.3","Annotations":"Thr Phe Phe [ C22 H27 N3 O5, overall=62.17, db=62.17, METLIN ID=23264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Phe Phe +5.3","Ionization mode":"+","Mass":"413.1946","Retention Time":"5.3","Score":"62.17","KEGG ID":"","MS1 Composite Spectrum":"(414.2018, 6558.49)(415.2071, 2560.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Phe Phe +5.417","Annotations":"Thr Phe Phe [ C22 H27 N3 O5, overall=69.92, db=69.92, METLIN ID=23264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Phe Phe +5.417","Ionization mode":"+","Mass":"413.196","Retention Time":"5.417","Score":"69.92","KEGG ID":"","MS1 Composite Spectrum":"(414.2033, 5271.82)(415.2069, 1775.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Pro Asp","Annotations":"Thr Pro Asp [ C13 H21 N3 O7, overall=50.05, db=50.05, METLIN ID=18729 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Pro Asp","Ionization mode":"-","Mass":"331.1408","Retention Time":"3.538","Score":"50.05","KEGG ID":"","MS1 Composite Spectrum":"(330.1335, 3653.08)(331.1287, 1187.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Pro Pro","Annotations":"Thr Pro Pro [ C14 H23 N3 O5, overall=62.26, db=62.26, METLIN ID=22024 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Pro Pro","Ionization mode":"+","Mass":"313.1648","Retention Time":"3.04","Score":"62.26","KEGG ID":"","MS1 Composite Spectrum":"(314.175, 1844.46)(331.1981, 6522.47)(332.1975, 1781.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Pro Pro +3.607","Annotations":"Thr Pro Pro [ C14 H23 N3 O5, overall=47.61, db=47.61, METLIN ID=22024 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Pro Pro +3.607","Ionization mode":"+","Mass":"313.1637","Retention Time":"3.607","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(336.1528, 1461.33)(314.1711, 3400.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Thr Gly","Annotations":"Thr Thr Gly [ C10 H19 N3 O6, overall=36.80, db=36.80, METLIN ID=23360 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Thr Gly","Ionization mode":"+","Mass":"277.1289","Retention Time":"1.395","Score":"36.8","KEGG ID":"","MS1 Composite Spectrum":"(260.1259, 9475.94)(300.119, 3135.8)(278.1355, 2901.18)(295.1612, 2734.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Thr Lys","Annotations":"Thr Thr Lys [ C14 H28 N4 O6, overall=33.54, db=33.54, METLIN ID=23026 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Thr Lys","Ionization mode":"+","Mass":"348.2044","Retention Time":"7.217","Score":"33.54","KEGG ID":"","MS1 Composite Spectrum":"(371.1964, 2130.8)(349.2105, 3281.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Thr Lys +4.384","Annotations":"Thr Thr Lys [ C14 H28 N4 O6, overall=58.26, db=58.26, METLIN ID=23026 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Thr Lys +4.384","Ionization mode":"+","Mass":"370.1832","Retention Time":"4.384","Score":"58.26","KEGG ID":"","MS1 Composite Spectrum":"(371.1905, 3292.91)(372.1939, 1691.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Tyr Ala","Annotations":"Thr Tyr Ala [ C16 H23 N3 O6, overall=24.43, db=24.43, METLIN ID=17075 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Tyr Ala","Ionization mode":"+","Mass":"370.1868","Retention Time":"3.151","Score":"24.43","KEGG ID":"","MS1 Composite Spectrum":"(371.1941, 2562.33)(372.1847, 1794.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Tyr Ala +1.397","Annotations":"Thr Tyr Ala [ C16 H23 N3 O6, overall=54.29, db=54.29, METLIN ID=17075 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Tyr Ala +1.397","Ionization mode":"+","Mass":"353.1589","Retention Time":"1.397","Score":"54.29","KEGG ID":"","MS1 Composite Spectrum":"(354.1699, 2060.16)(371.1916, 9349.69)(372.1896, 3182.78)(373.1966, 1634.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Tyr Phe","Annotations":"Thr Tyr Phe [ C22 H27 N3 O6, overall=46.99, db=46.99, METLIN ID=23157 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Tyr Phe","Ionization mode":"+","Mass":"429.1885","Retention Time":"1.627","Score":"46.99","KEGG ID":"","MS1 Composite Spectrum":"(452.1787, 2572.8)(430.1932, 1430.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Threonic acid","Annotations":"Threonic acid [ C4 H8 O5, overall=66.46, db=66.46, Lipid ID=LMFA01050412, METLIN ID=45859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Threonic acid","Ionization mode":"+","Mass":"136.0354","Retention Time":"2.73","Score":"66.46","KEGG ID":"","MS1 Composite Spectrum":"(137.0426, 32918.91)(138.0464, 2604.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050412"},{"Metabolite":"Thr-Phe4Cl-OH","Annotations":"Thr-Phe4Cl-OH [ C19 H19 Cl N2 O7, overall=23.25, db=23.25, METLIN ID=64978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr-Phe4Cl-OH","Ionization mode":"+","Mass":"211.046","Retention Time":"1.629","Score":"23.25","KEGG ID":"","MS1 Composite Spectrum":"(229.0801, 1457.2)(440.1256, 1695.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 Cl N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tiletamine","Annotations":"Tiletamine [ C12 H17 N O S, overall=45.82, db=45.82, CAS ID=, METLIN ID=43352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tiletamine","Ionization mode":"+","Mass":"223.1047","Retention Time":"1.62","Score":"45.82","KEGG ID":"","MS1 Composite Spectrum":"(206.1032, 3387.69)(224.111, 3499.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tiocarbazil","Annotations":"Tiocarbazil [ C16 H25 N O S, overall=48.98, db=48.98, CAS ID=36756-79-3, KEGG ID=C18898, METLIN ID=72659 ]","CAS Number":"36756-79-3","ChEBI ID":"","Compound Name":"Tiocarbazil","Ionization mode":"+","Mass":"301.1505","Retention Time":"3.305","Score":"48.98","KEGG ID":"C18898","MS1 Composite Spectrum":"(302.1578, 2920.52)(303.1556, 774.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tirofiban","Annotations":"Tirofiban [ C22 H36 N2 O5 S, overall=46.47, db=46.47, CAS ID=144494-65-5, KEGG ID=C07965, METLIN ID=66774 ]","CAS Number":"144494-65-5","ChEBI ID":"","Compound Name":"Tirofiban","Ionization mode":"+","Mass":"457.2582","Retention Time":"5.036","Score":"46.47","KEGG ID":"C07965","MS1 Composite Spectrum":"(458.2655, 4792.48)(459.2688, 2015.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 N2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Todralazine","Annotations":"Todralazine [ C11 H12 N4 O2, overall=42.16, db=42.16, CAS ID=14679-73-3, METLIN ID=43492 ]","CAS Number":"14679-73-3","ChEBI ID":"","Compound Name":"Todralazine","Ionization mode":"+","Mass":"232.0941","Retention Time":"1.405","Score":"42.16","KEGG ID":"","MS1 Composite Spectrum":"(233.0995, 3406.92)(250.1287, 7629.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Todralazine +1.004","Annotations":"Todralazine [ C11 H12 N4 O2, overall=43.82, db=43.82, CAS ID=14679-73-3, METLIN ID=43492 ]","CAS Number":"14679-73-3","ChEBI ID":"","Compound Name":"Todralazine +1.004","Ionization mode":"+","Mass":"249.1208","Retention Time":"1.004","Score":"43.82","KEGG ID":"","MS1 Composite Spectrum":"(232.1149, 2400.81)(250.1289, 8409.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Todralazine +1.18","Annotations":"Todralazine [ C11 H12 N4 O2, overall=46.32, db=46.32, CAS ID=14679-73-3, METLIN ID=43492 ]","CAS Number":"14679-73-3","ChEBI ID":"","Compound Name":"Todralazine +1.18","Ionization mode":"+","Mass":"249.1243","Retention Time":"1.18","Score":"46.32","KEGG ID":"","MS1 Composite Spectrum":"(232.1218, 2481.76)(250.1304, 2781.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Todralazine +1.695","Annotations":"Todralazine [ C11 H12 N4 O2, overall=53.76, db=53.76, CAS ID=14679-73-3, METLIN ID=43492 ]","CAS Number":"14679-73-3","ChEBI ID":"","Compound Name":"Todralazine +1.695","Ionization mode":"+","Mass":"232.0933","Retention Time":"1.695","Score":"53.76","KEGG ID":"","MS1 Composite Spectrum":"(233.1006, 7255.54)(234.1037, 1498.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Todralazine +3.33","Annotations":"Todralazine [ C11 H12 N4 O2, overall=47.10, db=47.10, CAS ID=14679-73-3, METLIN ID=43492 ]","CAS Number":"14679-73-3","ChEBI ID":"","Compound Name":"Todralazine +3.33","Ionization mode":"+","Mass":"232.0955","Retention Time":"3.33","Score":"47.1","KEGG ID":"","MS1 Composite Spectrum":"(255.0849, 13413.76)(250.1287, 2825.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tolcapone","Annotations":"Tolcapone [ C14 H11 N O5, overall=61.14, db=61.14, CAS ID=, KEGG ID=C07949, METLIN ID=43355 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tolcapone","Ionization mode":"-","Mass":"273.0665","Retention Time":"3.674","Score":"61.14","KEGG ID":"C07949","MS1 Composite Spectrum":"(272.0593, 8496.11)(273.0632, 1164.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H11 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tolnaftate","Annotations":"Tolnaftate [ C19 H17 N O S, overall=68.17, db=68.17, CAS ID=2398-96-1, METLIN ID=43356 ]","CAS Number":"2398-96-1","ChEBI ID":"","Compound Name":"Tolnaftate","Ionization mode":"+","Mass":"307.1035","Retention Time":"4.075","Score":"68.17","KEGG ID":"","MS1 Composite Spectrum":"(308.1108, 10180.7)(309.1128, 2885.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H17 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tolnaftate +5.73","Annotations":"Tolnaftate [ C19 H17 N O S, overall=91.45, db=91.45, CAS ID=2398-96-1, METLIN ID=43356 ]","CAS Number":"2398-96-1","ChEBI ID":"","Compound Name":"Tolnaftate +5.73","Ionization mode":"+","Mass":"329.0835","Retention Time":"5.73","Score":"91.45","KEGG ID":"","MS1 Composite Spectrum":"(330.0908, 23376.73)(331.0953, 4673.58)(332.092, 1544.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H17 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Toluene","Annotations":"Toluene [ C7 H8, overall=29.82, db=29.82, CAS ID=108-88-3, KEGG ID=C01455, METLIN ID=65600 ]","CAS Number":"108-88-3","ChEBI ID":"","Compound Name":"Toluene","Ionization mode":"+","Mass":"92.0607","Retention Time":"1.397","Score":"29.82","KEGG ID":"C01455","MS1 Composite Spectrum":"(115.0501, 9475.06)(202.1546, 6216.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Topiramate","Annotations":"Topiramate [ C12 H21 N O8 S, overall=74.00, db=74.00, CAS ID=97240-79-4, KEGG ID=C07502, METLIN ID=66665 ]","CAS Number":"97240-79-4","ChEBI ID":"","Compound Name":"Topiramate","Ionization mode":"+","Mass":"339.0987","Retention Time":"7.236","Score":"74","KEGG ID":"C07502","MS1 Composite Spectrum":"(362.0879, 13971.03)(363.0919, 1990.39)(357.1326, 11528.94)(358.1352, 1959.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O8 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"TPEN +7.131","Annotations":"TPEN [ C26 H28 N6, overall=79.54, db=79.54, CAS ID=16858-02-9, METLIN ID=64817 ]","CAS Number":"16858-02-9","ChEBI ID":"","Compound Name":"TPEN +7.131","Ionization mode":"+","Mass":"424.2366","Retention Time":"7.131","Score":"79.54","KEGG ID":"","MS1 Composite Spectrum":"(425.2439, 9658.95)(426.2481, 3067.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"TPEN +7.268","Annotations":"TPEN [ C26 H28 N6, overall=66.74, db=66.74, CAS ID=16858-02-9, METLIN ID=64817 ]","CAS Number":"16858-02-9","ChEBI ID":"","Compound Name":"TPEN +7.268","Ionization mode":"+","Mass":"424.2373","Retention Time":"7.268","Score":"66.74","KEGG ID":"","MS1 Composite Spectrum":"(425.2446, 4455.52)(426.25, 1783.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trachelogenin","Annotations":"Trachelogenin [ C21 H24 O7, overall=56.31, db=56.31, CAS ID=34209-69-3, KEGG ID=C10891, METLIN ID=68661 ]","CAS Number":"34209-69-3","ChEBI ID":"","Compound Name":"Trachelogenin","Ionization mode":"+","Mass":"410.1305","Retention Time":"3.45","Score":"56.31","KEGG ID":"C10891","MS1 Composite Spectrum":"(411.1378, 7881.18)(412.1451, 2005.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"TRAM-34","Annotations":"TRAM-34 [ C22 H17 Cl N2, overall=28.09, db=28.09, KEGG ID=C13784, METLIN ID=69703 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TRAM-34","Ionization mode":"+","Mass":"344.1112","Retention Time":"3.919","Score":"28.09","KEGG ID":"C13784","MS1 Composite Spectrum":"(367.1001, 2805.0)(345.1197, 1999.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H17 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril +7.629","Annotations":"Trandolapril [ C24 H34 N2 O5, overall=75.22, db=75.22, CAS ID=87679-37-6, KEGG ID=C07154, METLIN ID=2887 ]","CAS Number":"87679-37-6","ChEBI ID":"","Compound Name":"Trandolapril +7.629","Ionization mode":"+","Mass":"447.2731","Retention Time":"7.629","Score":"75.22","KEGG ID":"C07154","MS1 Composite Spectrum":"(448.2804, 6168.19)(449.2833, 2087.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril +7.686","Annotations":"Trandolapril [ C24 H34 N2 O5, overall=60.07, db=60.07, CAS ID=87679-37-6, KEGG ID=C07154, METLIN ID=2887 ]","CAS Number":"87679-37-6","ChEBI ID":"","Compound Name":"Trandolapril +7.686","Ionization mode":"+","Mass":"447.2725","Retention Time":"7.686","Score":"60.07","KEGG ID":"C07154","MS1 Composite Spectrum":"(448.2797, 3327.1)(449.2844, 1529.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril glucuronide","Annotations":"Trandolapril glucuronide [ C30 H42 N2 O11, overall=71.35, db=71.35, CAS ID=, METLIN ID=2891 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trandolapril glucuronide","Ionization mode":"+","Mass":"606.2804","Retention Time":"6.969","Score":"71.35","KEGG ID":"","MS1 Composite Spectrum":"(629.2698, 14355.04)(630.274, 6217.52)(631.2785, 2921.58)(1235.5477, 2874.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N2 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril lactam (RU 46178)","Annotations":"Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=79.59, db=79.59, CAS ID=149881-40-3, METLIN ID=2889 ]","CAS Number":"149881-40-3","ChEBI ID":"","Compound Name":"Trandolapril lactam (RU 46178)","Ionization mode":"+","Mass":"429.2629","Retention Time":"7.564","Score":"79.59","KEGG ID":"","MS1 Composite Spectrum":"(430.2702, 10147.25)(431.2734, 3262.65)(432.2776, 1699.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril lactam (RU 46178) +5.841","Annotations":"Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=60.63, db=60.63, CAS ID=149881-40-3, METLIN ID=2889 ]","CAS Number":"149881-40-3","ChEBI ID":"","Compound Name":"Trandolapril lactam (RU 46178) +5.841","Ionization mode":"+","Mass":"429.2624","Retention Time":"5.841","Score":"60.63","KEGG ID":"","MS1 Composite Spectrum":"(430.2697, 44358.05)(431.2726, 4052.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril lactam (RU 46178) +6.757","Annotations":"Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=66.46, db=66.46, CAS ID=149881-40-3, METLIN ID=2889 ]","CAS Number":"149881-40-3","ChEBI ID":"","Compound Name":"Trandolapril lactam (RU 46178) +6.757","Ionization mode":"+","Mass":"412.2369","Retention Time":"6.757","Score":"66.46","KEGG ID":"","MS1 Composite Spectrum":"(413.2442, 5699.1)(414.2454, 2142.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril lactam (RU 46178) +7.277","Annotations":"Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=99.81, db=99.81, CAS ID=149881-40-3, METLIN ID=2889 ]","CAS Number":"149881-40-3","ChEBI ID":"","Compound Name":"Trandolapril lactam (RU 46178) +7.277","Ionization mode":"+","Mass":"412.2363","Retention Time":"7.277","Score":"99.81","KEGG ID":"","MS1 Composite Spectrum":"(413.2435, 105302.28)(414.2468, 27705.09)(415.2497, 4524.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril lactam (RU 46178) -7.268","Annotations":"Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=75.08, db=75.08, CAS ID=149881-40-3, METLIN ID=2889 ]","CAS Number":"149881-40-3","ChEBI ID":"","Compound Name":"Trandolapril lactam (RU 46178) -7.268","Ionization mode":"-","Mass":"412.2345","Retention Time":"7.268","Score":"75.08","KEGG ID":"","MS1 Composite Spectrum":"(411.2272, 8153.51)(412.2304, 2289.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolaprilat","Annotations":"Trandolaprilat [ C22 H30 N2 O5, overall=60.80, db=60.80, CAS ID=87679-71-8, METLIN ID=2888 ]","CAS Number":"87679-71-8","ChEBI ID":"","Compound Name":"Trandolaprilat","Ionization mode":"+","Mass":"402.2158","Retention Time":"7.203","Score":"60.8","KEGG ID":"","MS1 Composite Spectrum":"(403.2231, 4135.49)(404.227, 1818.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"trans-1,2-Diphenylcyclobutane +0.955","Annotations":"trans-1,2-Diphenylcyclobutane [ C16 H16, overall=57.16, db=57.16, KEGG ID=C15449, METLIN ID=70915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-1,2-Diphenylcyclobutane +0.955","Ionization mode":"+","Mass":"230.1089","Retention Time":"0.955","Score":"57.16","KEGG ID":"C15449","MS1 Composite Spectrum":"(231.1162, 10395.99)(232.1204, 2761.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane","Annotations":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane [ C22 H28 Cl2 N2, overall=46.77, db=46.77, METLIN ID=6027, HMP ID=HMDB01133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane","Ionization mode":"-","Mass":"390.1626","Retention Time":"3.584","Score":"46.77","KEGG ID":"","MS1 Composite Spectrum":"(839.3392, 2752.58)(389.1552, 1025.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 Cl2 N2","Frequency":"1","HMP ID":"HMDB01133","LMP ID":""},{"Metabolite":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -3.613","Annotations":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane [ C22 H28 Cl2 N2, overall=59.19, db=59.19, METLIN ID=6027, HMP ID=HMDB01133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -3.613","Ionization mode":"-","Mass":"390.1624","Retention Time":"3.613","Score":"59.19","KEGG ID":"","MS1 Composite Spectrum":"(839.3393, 2778.89)(840.3432, 1532.5)(389.1546, 1231.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 Cl2 N2","Frequency":"1","HMP ID":"HMDB01133","LMP ID":""},{"Metabolite":"Trans-2, 3, 4-Trimethoxycinnamate","Annotations":"Trans-2, 3, 4-Trimethoxycinnamate [ C12 H14 O5, overall=54.06, db=54.06, CAS ID=33130-03-9, METLIN ID=62453, HMP ID=HMDB11721 ]","CAS Number":"33130-03-9","ChEBI ID":"","Compound Name":"Trans-2, 3, 4-Trimethoxycinnamate","Ionization mode":"+","Mass":"238.0859","Retention Time":"3.567","Score":"54.06","KEGG ID":"","MS1 Composite Spectrum":"(239.0951, 1713.78)(256.1192, 5425.62)(257.1211, 2300.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O5","Frequency":"1","HMP ID":"HMDB11721","LMP ID":""},{"Metabolite":"Trans-2, 3, 4-Trimethoxycinnamate +5.858","Annotations":"Trans-2, 3, 4-Trimethoxycinnamate [ C12 H14 O5, overall=47.23, db=47.23, CAS ID=33130-03-9, METLIN ID=62453, HMP ID=HMDB11721 ]","CAS Number":"33130-03-9","ChEBI ID":"","Compound Name":"Trans-2, 3, 4-Trimethoxycinnamate +5.858","Ionization mode":"+","Mass":"238.0842","Retention Time":"5.858","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(261.0745, 2070.2)(239.0911, 2508.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O5","Frequency":"1","HMP ID":"HMDB11721","LMP ID":""},{"Metabolite":"Trans-2, 3, 4-Trimethoxycinnamate -5.35","Annotations":"Trans-2, 3, 4-Trimethoxycinnamate [ C12 H14 O5, overall=46.77, db=46.77, CAS ID=33130-03-9, METLIN ID=62453, HMP ID=HMDB11721 ]","CAS Number":"33130-03-9","ChEBI ID":"","Compound Name":"Trans-2, 3, 4-Trimethoxycinnamate -5.35","Ionization mode":"-","Mass":"238.0836","Retention Time":"5.35","Score":"46.77","KEGG ID":"","MS1 Composite Spectrum":"(237.0764, 1848.04)(297.0968, 800.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O5","Frequency":"1","HMP ID":"HMDB11721","LMP ID":""},{"Metabolite":"trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole","Annotations":"trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole [ C11 H11 N5 O4, overall=44.24, db=44.24, CAS ID=25962-77-0, KEGG ID=C19232, METLIN ID=72955 ]","CAS Number":"25962-77-0","ChEBI ID":"","Compound Name":"trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole","Ionization mode":"-","Mass":"323.0844","Retention Time":"3.665","Score":"44.24","KEGG ID":"C19232","MS1 Composite Spectrum":"(322.0771, 2346.82)(323.0796, 920.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"trans-3-Aminocyclopentane-1-carboxylic acid +1.014","Annotations":"trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=42.22, db=42.22, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ]","CAS Number":"57376-72-4","ChEBI ID":"","Compound Name":"trans-3-Aminocyclopentane-1-carboxylic acid +1.014","Ionization mode":"+","Mass":"112.0526","Retention Time":"1.014","Score":"42.22","KEGG ID":"C13696","MS1 Composite Spectrum":"(130.0872, 1768.06)(242.137, 1562.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"trans-3-Aminocyclopentane-1-carboxylic acid +1.021","Annotations":"trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=44.09, db=44.09, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ]","CAS Number":"57376-72-4","ChEBI ID":"","Compound Name":"trans-3-Aminocyclopentane-1-carboxylic acid +1.021","Ionization mode":"+","Mass":"129.0783","Retention Time":"1.021","Score":"44.09","KEGG ID":"C13696","MS1 Composite Spectrum":"(130.0855, 4740.16)(147.1126, 3139.81)(276.1895, 1416.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"trans-4,5-Dihydroxy-4,5-dihydropyrene","Annotations":"trans-4,5-Dihydroxy-4,5-dihydropyrene [ C16 H12 O2, overall=44.64, db=44.64, CAS ID=56183-12-1, KEGG ID=C18255, METLIN ID=72099 ]","CAS Number":"56183-12-1","ChEBI ID":"","Compound Name":"trans-4,5-Dihydroxy-4,5-dihydropyrene","Ionization mode":"+","Mass":"236.0845","Retention Time":"1.403","Score":"44.64","KEGG ID":"C18255","MS1 Composite Spectrum":"(237.0914, 1403.44)(254.1184, 5864.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"trans-4-Carboxymethylenebut-2-en-4-olide","Annotations":"trans-4-Carboxymethylenebut-2-en-4-olide [ C6 H4 O4, overall=47.33, db=47.33, KEGG ID=C12838, METLIN ID=69495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-4-Carboxymethylenebut-2-en-4-olide","Ionization mode":"-","Mass":"140.0119","Retention Time":"1.338","Score":"47.33","KEGG ID":"C12838","MS1 Composite Spectrum":"(279.0181, 1300.51)(139.0039, 1326.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene","Annotations":"trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene [ C20 H18 O2, overall=46.56, db=46.56, CAS ID=16644-15-8, KEGG ID=C19607, METLIN ID=73262 ]","CAS Number":"16644-15-8","ChEBI ID":"","Compound Name":"trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene","Ionization mode":"+","Mass":"290.1305","Retention Time":"4.989","Score":"46.56","KEGG ID":"C19607","MS1 Composite Spectrum":"(291.1385, 4522.43)(308.1608, 1168.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tranylcypromine glucuronide","Annotations":"Tranylcypromine glucuronide [ C15 H19 N O6, overall=46.25, db=46.25, CAS ID=, METLIN ID=2897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tranylcypromine glucuronide","Ionization mode":"+","Mass":"344.1572","Retention Time":"1.631","Score":"46.25","KEGG ID":"","MS1 Composite Spectrum":"(327.1557, 3268.68)(345.1627, 3041.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tranylcypromine glucuronide +4.397","Annotations":"Tranylcypromine glucuronide [ C15 H19 N O6, overall=75.33, db=75.33, CAS ID=, METLIN ID=2897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tranylcypromine glucuronide +4.397","Ionization mode":"+","Mass":"309.1216","Retention Time":"4.397","Score":"75.33","KEGG ID":"","MS1 Composite Spectrum":"(310.1289, 15788.51)(311.1356, 2678.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tremetone +0.913","Annotations":"Tremetone [ C13 H14 O2, overall=84.56, db=84.56, CAS ID=4976-25-4, KEGG ID=C08992, METLIN ID=67334 ]","CAS Number":"4976-25-4","ChEBI ID":"","Compound Name":"Tremetone +0.913","Ionization mode":"+","Mass":"224.0813","Retention Time":"0.913","Score":"84.56","KEGG ID":"C08992","MS1 Composite Spectrum":"(225.0885, 23253.27)(226.091, 3771.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triacanthine +1.349","Annotations":"Triacanthine [ C10 H13 N5, overall=75.81, db=75.81, CAS ID=10091-84-6, KEGG ID=C08435, METLIN ID=66973 ]","CAS Number":"10091-84-6","ChEBI ID":"","Compound Name":"Triacanthine +1.349","Ionization mode":"+","Mass":"203.1166","Retention Time":"1.349","Score":"75.81","KEGG ID":"C08435","MS1 Composite Spectrum":"(204.1239, 14671.22)(205.1248, 2562.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triacanthine +3.786","Annotations":"Triacanthine [ C10 H13 N5, overall=30.63, db=30.63, CAS ID=10091-84-6, KEGG ID=C08435, METLIN ID=66973 ]","CAS Number":"10091-84-6","ChEBI ID":"","Compound Name":"Triacanthine +3.786","Ionization mode":"+","Mass":"203.1184","Retention Time":"3.786","Score":"30.63","KEGG ID":"C08435","MS1 Composite Spectrum":"(226.1084, 10649.91)(204.1242, 5260.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triacetin +0.935","Annotations":"Triacetin [ C9 H14 O6, overall=47.60, db=47.60, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin +0.935","Ionization mode":"+","Mass":"235.1057","Retention Time":"0.935","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(236.1128, 3160.47)(471.2204, 1174.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Triacetin +3.185","Annotations":"Triacetin [ C9 H14 O6, overall=28.78, db=28.78, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin +3.185","Ionization mode":"+","Mass":"218.0813","Retention Time":"3.185","Score":"28.78","KEGG ID":"","MS1 Composite Spectrum":"(241.0706, 1927.61)(219.0886, 2675.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Triacetin -1.614","Annotations":"Triacetin [ C9 H14 O6, overall=64.87, db=64.87, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin -1.614","Ionization mode":"-","Mass":"218.0782","Retention Time":"1.614","Score":"64.87","KEGG ID":"","MS1 Composite Spectrum":"(217.0708, 1464.62)(277.0921, 3005.81)(278.0925, 530.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Triamcinolone Diacetate","Annotations":"Triamcinolone Diacetate [ C25 H31 F O8, overall=70.44, db=70.44, CAS ID=67-78-7, KEGG ID=C08184, METLIN ID=44154 ]","CAS Number":"67-78-7","ChEBI ID":"","Compound Name":"Triamcinolone Diacetate","Ionization mode":"-","Mass":"538.2217","Retention Time":"8.994","Score":"70.44","KEGG ID":"C08184","MS1 Composite Spectrum":"(537.2144, 1909.34)(538.2183, 713.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H31 F O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triangularine","Annotations":"Triangularine [ C18 H25 N O5, overall=63.56, db=63.56, CAS ID=87340-27-0, KEGG ID=C10410, METLIN ID=68314 ]","CAS Number":"87340-27-0","ChEBI ID":"","Compound Name":"Triangularine","Ionization mode":"+","Mass":"357.1539","Retention Time":"1.403","Score":"63.56","KEGG ID":"C10410","MS1 Composite Spectrum":"(358.1611, 6148.65)(359.1675, 2788.41)(360.1682, 6674.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triangularine +5.65","Annotations":"Triangularine [ C18 H25 N O5, overall=69.72, db=69.72, CAS ID=87340-27-0, KEGG ID=C10410, METLIN ID=68314 ]","CAS Number":"87340-27-0","ChEBI ID":"","Compound Name":"Triangularine +5.65","Ionization mode":"+","Mass":"335.1744","Retention Time":"5.65","Score":"69.72","KEGG ID":"C10410","MS1 Composite Spectrum":"(358.1639, 2065.11)(336.1816, 4256.0)(337.1822, 1152.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triazamate +1.354","Annotations":"Triazamate [ C13 H22 N4 O3 S, overall=97.89, db=97.89, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ]","CAS Number":"112143-82-5","ChEBI ID":"","Compound Name":"Triazamate +1.354","Ionization mode":"+","Mass":"314.1419","Retention Time":"1.354","Score":"97.89","KEGG ID":"C18770","MS1 Composite Spectrum":"(315.1492, 107705.14)(316.1516, 18299.62)(317.1478, 5700.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triazamate +1.547","Annotations":"Triazamate [ C13 H22 N4 O3 S, overall=62.04, db=62.04, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ]","CAS Number":"112143-82-5","ChEBI ID":"","Compound Name":"Triazamate +1.547","Ionization mode":"+","Mass":"314.1416","Retention Time":"1.547","Score":"62.04","KEGG ID":"C18770","MS1 Composite Spectrum":"(315.1489, 5852.12)(316.1514, 1799.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triazamate +3.386","Annotations":"Triazamate [ C13 H22 N4 O3 S, overall=56.79, db=56.79, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ]","CAS Number":"112143-82-5","ChEBI ID":"","Compound Name":"Triazamate +3.386","Ionization mode":"+","Mass":"314.1422","Retention Time":"3.386","Score":"56.79","KEGG ID":"C18770","MS1 Composite Spectrum":"(315.1494, 5856.09)(316.1494, 1741.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triazamate +3.939","Annotations":"Triazamate [ C13 H22 N4 O3 S, overall=98.09, db=98.09, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ]","CAS Number":"112143-82-5","ChEBI ID":"","Compound Name":"Triazamate +3.939","Ionization mode":"+","Mass":"314.1416","Retention Time":"3.939","Score":"98.09","KEGG ID":"C18770","MS1 Composite Spectrum":"(315.1489, 135616.6)(316.152, 24683.23)(317.1485, 8965.45)(318.1516, 1208.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tricaine +3.428","Annotations":"Tricaine [ C9 H11 N O2, overall=87.01, db=87.01, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ]","CAS Number":"582-33-2","ChEBI ID":"","Compound Name":"Tricaine +3.428","Ionization mode":"+","Mass":"143.0973","Retention Time":"3.428","Score":"87.01","KEGG ID":"C18090","MS1 Composite Spectrum":"(166.0865, 98551.11)(167.0892, 10404.73)(309.1832, 3334.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trichlormethine","Annotations":"Trichlormethine [ C6 H12 Cl3 N, overall=58.19, db=58.19, CAS ID=555-77-1, METLIN ID=44062 ]","CAS Number":"555-77-1","ChEBI ID":"","Compound Name":"Trichlormethine","Ionization mode":"-","Mass":"263.0246","Retention Time":"5.136","Score":"58.19","KEGG ID":"","MS1 Composite Spectrum":"(262.0173, 4573.6)(263.0214, 976.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 Cl3 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A +5.853","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=59.17, db=59.17, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +5.853","Ionization mode":"+","Mass":"302.1634","Retention Time":"5.853","Score":"59.17","KEGG ID":"","MS1 Composite Spectrum":"(303.1707, 2761.02)(304.1738, 1403.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichostatin A -8.176","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=83.90, db=83.90, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A -8.176","Ionization mode":"-","Mass":"302.1626","Retention Time":"8.176","Score":"83.9","KEGG ID":"","MS1 Composite Spectrum":"(301.1553, 5923.23)(302.1576, 1131.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichostatin A -8.257","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=79.33, db=79.33, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A -8.257","Ionization mode":"-","Mass":"302.1623","Retention Time":"8.257","Score":"79.33","KEGG ID":"","MS1 Composite Spectrum":"(301.1551, 6571.7)(302.1589, 1587.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichothecin","Annotations":"Trichothecin [ C19 H24 O5, overall=77.75, db=77.75, CAS ID=6379-69-7, KEGG ID=C09742, METLIN ID=67917 ]","CAS Number":"6379-69-7","ChEBI ID":"","Compound Name":"Trichothecin","Ionization mode":"+","Mass":"332.163","Retention Time":"8.141","Score":"77.75","KEGG ID":"C09742","MS1 Composite Spectrum":"(333.1703, 4763.58)(334.1742, 1225.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tricyclodehydroisohumulone","Annotations":"Tricyclodehydroisohumulone [ C21 H28 O5, overall=61.36, db=61.36, CAS ID=56143-68-1, KEGG ID=C10723, METLIN ID=68527 ]","CAS Number":"56143-68-1","ChEBI ID":"","Compound Name":"Tricyclodehydroisohumulone","Ionization mode":"+","Mass":"382.177","Retention Time":"7.377","Score":"61.36","KEGG ID":"C10723","MS1 Composite Spectrum":"(383.1843, 8529.89)(384.1929, 1777.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tricyclodehydroisohumulone -8.189","Annotations":"Tricyclodehydroisohumulone [ C21 H28 O5, overall=72.06, db=72.06, CAS ID=56143-68-1, KEGG ID=C10723, METLIN ID=68527 ]","CAS Number":"56143-68-1","ChEBI ID":"","Compound Name":"Tricyclodehydroisohumulone -8.189","Ionization mode":"-","Mass":"360.1957","Retention Time":"8.189","Score":"72.06","KEGG ID":"C10723","MS1 Composite Spectrum":"(359.1885, 4168.84)(360.1913, 1049.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tridesacetoxykhivorin","Annotations":"Tridesacetoxykhivorin [ C26 H36 O7, overall=71.82, db=71.82, CAS ID=, METLIN ID=43773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tridesacetoxykhivorin","Ionization mode":"-","Mass":"460.247","Retention Time":"6.676","Score":"71.82","KEGG ID":"","MS1 Composite Spectrum":"(459.2397, 3895.47)(460.2437, 1352.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tridesacetoxykhivorin +8.114","Annotations":"Tridesacetoxykhivorin [ C26 H36 O7, overall=78.68, db=78.68, CAS ID=, METLIN ID=43773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tridesacetoxykhivorin +8.114","Ionization mode":"+","Mass":"460.2459","Retention Time":"8.114","Score":"78.68","KEGG ID":"","MS1 Composite Spectrum":"(483.2356, 2001.67)(461.2531, 9058.83)(462.2575, 2733.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tridesacetoxykhivorin -6.868","Annotations":"Tridesacetoxykhivorin [ C26 H36 O7, overall=45.92, db=45.92, CAS ID=, METLIN ID=43773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tridesacetoxykhivorin -6.868","Ionization mode":"-","Mass":"478.2568","Retention Time":"6.868","Score":"45.92","KEGG ID":"","MS1 Composite Spectrum":"(477.2462, 744.78)(459.2397, 2528.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trietazine +1.381","Annotations":"Trietazine [ C9 H16 Cl N5, overall=40.71, db=40.71, CAS ID=1912-26-1, KEGG ID=C18814, METLIN ID=72580 ]","CAS Number":"1912-26-1","ChEBI ID":"","Compound Name":"Trietazine +1.381","Ionization mode":"+","Mass":"229.1084","Retention Time":"1.381","Score":"40.71","KEGG ID":"C18814","MS1 Composite Spectrum":"(252.0996, 2193.71)(230.1154, 7725.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 Cl N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trillenogenin","Annotations":"Trillenogenin [ C26 H36 O8, overall=47.19, db=47.19, Lipid ID=LMST01080047, METLIN ID=84204 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trillenogenin","Ionization mode":"+","Mass":"476.2414","Retention Time":"6.847","Score":"47.19","KEGG ID":"","MS1 Composite Spectrum":"(499.2322, 1582.06)(494.2744, 2534.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST01080047"},{"Metabolite":"Trillenogenin +6.423","Annotations":"Trillenogenin [ C26 H36 O8, overall=76.64, db=76.64, Lipid ID=LMST01080047, METLIN ID=84204 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trillenogenin +6.423","Ionization mode":"+","Mass":"476.2406","Retention Time":"6.423","Score":"76.64","KEGG ID":"","MS1 Composite Spectrum":"(499.2295, 5887.66)(500.2329, 1905.14)(477.2476, 5889.9)(478.2523, 2291.59)(494.2747, 14260.02)(495.2769, 4492.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST01080047"},{"Metabolite":"Trillenogenin +7.356","Annotations":"Trillenogenin [ C26 H36 O8, overall=79.40, db=79.40, Lipid ID=LMST01080047, METLIN ID=84204 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trillenogenin +7.356","Ionization mode":"+","Mass":"476.2409","Retention Time":"7.356","Score":"79.4","KEGG ID":"","MS1 Composite Spectrum":"(499.2309, 2913.82)(500.2333, 1382.35)(477.2473, 2954.25)(494.2748, 5797.02)(495.2784, 1718.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST01080047"},{"Metabolite":"Trillenogenin -7.368","Annotations":"Trillenogenin [ C26 H36 O8, overall=73.54, db=73.54, Lipid ID=LMST01080047, METLIN ID=84204 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trillenogenin -7.368","Ionization mode":"-","Mass":"476.2391","Retention Time":"7.368","Score":"73.54","KEGG ID":"","MS1 Composite Spectrum":"(475.2319, 4566.39)(476.2354, 1270.99)(521.2366, 879.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST01080047"},{"Metabolite":"Trimedlure","Annotations":"Trimedlure [ C12 H21 Cl O2, overall=19.53, db=19.53, CAS ID=12002-53-8, METLIN ID=43901 ]","CAS Number":"12002-53-8","ChEBI ID":"","Compound Name":"Trimedlure","Ionization mode":"+","Mass":"215.0998","Retention Time":"8.353","Score":"19.53","KEGG ID":"","MS1 Composite Spectrum":"(233.1334, 2331.66)(448.2344, 2080.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 Cl O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trimedlure +3.988","Annotations":"Trimedlure [ C12 H21 Cl O2, overall=46.60, db=46.60, CAS ID=12002-53-8, METLIN ID=43901 ]","CAS Number":"12002-53-8","ChEBI ID":"","Compound Name":"Trimedlure +3.988","Ionization mode":"+","Mass":"232.1217","Retention Time":"3.988","Score":"46.6","KEGG ID":"","MS1 Composite Spectrum":"(233.1298, 3427.89)(250.1533, 1481.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 Cl O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trimethobenzamide -3.301","Annotations":"Trimethobenzamide [ C21 H28 N2 O5, overall=63.50, db=63.50, CAS ID=138-56-7, KEGG ID=C07178, METLIN ID=43363 ]","CAS Number":"138-56-7","ChEBI ID":"","Compound Name":"Trimethobenzamide -3.301","Ionization mode":"-","Mass":"388.1987","Retention Time":"3.301","Score":"63.5","KEGG ID":"C07178","MS1 Composite Spectrum":"(387.1914, 5205.34)(388.1941, 1864.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trimethylaminoacetone","Annotations":"Trimethylaminoacetone [ C6 H14 N O, overall=47.32, db=47.32, CAS ID=13429-97-5, METLIN ID=62917, HMP ID=HMDB12296 ]","CAS Number":"13429-97-5","ChEBI ID":"","Compound Name":"Trimethylaminoacetone","Ionization mode":"+","Mass":"115.1004","Retention Time":"1.201","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(138.0913, 3477.98)(116.1072, 7038.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N O","Frequency":"1","HMP ID":"HMDB12296","LMP ID":""},{"Metabolite":"Trimetrexate","Annotations":"Trimetrexate [ C19 H23 N5 O3, overall=46.27, db=46.27, CAS ID=52128-35-5, KEGG ID=C11154, METLIN ID=68879 ]","CAS Number":"52128-35-5","ChEBI ID":"","Compound Name":"Trimetrexate","Ionization mode":"+","Mass":"369.1805","Retention Time":"3.887","Score":"46.27","KEGG ID":"C11154","MS1 Composite Spectrum":"(392.17, 2652.65)(370.1871, 1483.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trinexapac-ethyl +3.804","Annotations":"Trinexapac-ethyl [ C13 H16 O5, overall=95.58, db=95.58, CAS ID=95266-40-3, KEGG ID=C18541, METLIN ID=72347 ]","CAS Number":"95266-40-3","ChEBI ID":"","Compound Name":"Trinexapac-ethyl +3.804","Ionization mode":"+","Mass":"269.1269","Retention Time":"3.804","Score":"95.58","KEGG ID":"C18541","MS1 Composite Spectrum":"(270.1342, 78046.16)(271.1378, 13794.43)(272.1401, 2754.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triphyllin A -3.473","Annotations":"Triphyllin A [ C30 H40 O16, overall=57.92, db=57.92, Lipid ID=LMPK12020169, METLIN ID=47385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triphyllin A -3.473","Ionization mode":"-","Mass":"656.2282","Retention Time":"3.473","Score":"57.92","KEGG ID":"","MS1 Composite Spectrum":"(655.221, 3124.25)(656.2236, 1004.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O16","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020169"},{"Metabolite":"Triphyllin A -3.523","Annotations":"Triphyllin A [ C30 H40 O16, overall=52.90, db=52.90, Lipid ID=LMPK12020169, METLIN ID=47385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triphyllin A -3.523","Ionization mode":"-","Mass":"656.2281","Retention Time":"3.523","Score":"52.9","KEGG ID":"","MS1 Composite Spectrum":"(655.2208, 2776.97)(656.2238, 623.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O16","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020169"},{"Metabolite":"Triprolidine","Annotations":"Triprolidine [ C19 H22 N2, overall=61.44, db=61.44, CAS ID=486-12-4, METLIN ID=2969 ]","CAS Number":"486-12-4","ChEBI ID":"","Compound Name":"Triprolidine","Ionization mode":"+","Mass":"300.159","Retention Time":"3.254","Score":"61.44","KEGG ID":"","MS1 Composite Spectrum":"(301.1663, 28579.06)(302.1696, 2733.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(1-aziridinyl)phosphine oxide","Annotations":"Tris(1-aziridinyl)phosphine oxide [ C6 H12 N3 O P, overall=47.57, db=47.57, CAS ID=545-55-1, KEGG ID=C19543, METLIN ID=73220 ]","CAS Number":"545-55-1","ChEBI ID":"","Compound Name":"Tris(1-aziridinyl)phosphine oxide","Ionization mode":"-","Mass":"159.0549","Retention Time":"1.39","Score":"47.57","KEGG ID":"C19543","MS1 Composite Spectrum":"(158.0458, 1742.4)(218.0701, 2263.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N3 O P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide +2.994","Annotations":"Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=43.77, db=43.77, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ]","CAS Number":"57-39-6","ChEBI ID":"","Compound Name":"Tris(2-methyl-1-aziridinyl)phosphine oxide +2.994","Ionization mode":"+","Mass":"110.0375","Retention Time":"2.994","Score":"43.77","KEGG ID":"C19556","MS1 Composite Spectrum":"(128.0714, 1740.67)(238.1089, 2048.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide +3.2","Annotations":"Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=78.21, db=78.21, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ]","CAS Number":"57-39-6","ChEBI ID":"","Compound Name":"Tris(2-methyl-1-aziridinyl)phosphine oxide +3.2","Ionization mode":"+","Mass":"237.1017","Retention Time":"3.2","Score":"78.21","KEGG ID":"C19556","MS1 Composite Spectrum":"(238.1089, 18904.55)(239.112, 2902.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide +3.638","Annotations":"Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=80.99, db=80.99, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ]","CAS Number":"57-39-6","ChEBI ID":"","Compound Name":"Tris(2-methyl-1-aziridinyl)phosphine oxide +3.638","Ionization mode":"+","Mass":"237.1013","Retention Time":"3.638","Score":"80.99","KEGG ID":"C19556","MS1 Composite Spectrum":"(238.1086, 15985.43)(239.1093, 2025.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(butoxyethyl)phosphate -9.372","Annotations":"Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=63.97, db=63.97, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ]","CAS Number":"78-51-3","ChEBI ID":"","Compound Name":"Tris(butoxyethyl)phosphate -9.372","Ionization mode":"-","Mass":"458.2631","Retention Time":"9.372","Score":"63.97","KEGG ID":"C14446","MS1 Composite Spectrum":"(457.2558, 4268.32)(458.2596, 1423.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 O7 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tromethamine +0.92","Annotations":"Tromethamine [ C4 H11 N O3, overall=47.51, db=47.51, CAS ID=, KEGG ID=C07182, METLIN ID=43366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tromethamine +0.92","Ionization mode":"+","Mass":"121.0739","Retention Time":"0.92","Score":"47.51","KEGG ID":"C07182","MS1 Composite Spectrum":"(104.0704, 2753.76)(122.0813, 9576.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tropine","Annotations":"Tropine [ C8 H15 N O, overall=47.60, db=47.60, CAS ID=120-29-6, KEGG ID=C00729, METLIN ID=1164 ]","CAS Number":"120-29-6","ChEBI ID":"","Compound Name":"Tropine","Ionization mode":"+","Mass":"124.0899","Retention Time":"5.205","Score":"47.6","KEGG ID":"C00729","MS1 Composite Spectrum":"(107.0851, 1772.78)(125.0992, 2757.44)(142.1227, 5987.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tropine +3.078","Annotations":"Tropine [ C8 H15 N O, overall=47.27, db=47.27, CAS ID=120-29-6, KEGG ID=C00729, METLIN ID=1164 ]","CAS Number":"120-29-6","ChEBI ID":"","Compound Name":"Tropine +3.078","Ionization mode":"+","Mass":"124.0878","Retention Time":"3.078","Score":"47.27","KEGG ID":"C00729","MS1 Composite Spectrum":"(142.1224, 2561.04)(249.1812, 2447.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tropinone","Annotations":"Tropinone [ C8 H13 N O, overall=41.12, db=41.12, CAS ID=532-24-1, KEGG ID=C00783, METLIN ID=64425 ]","CAS Number":"532-24-1","ChEBI ID":"","Compound Name":"Tropinone","Ionization mode":"+","Mass":"161.0828","Retention Time":"3.413","Score":"41.12","KEGG ID":"C00783","MS1 Composite Spectrum":"(162.09, 15304.68)(323.1731, 11768.93)(324.1721, 2134.05)(325.1725, 1277.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Arg Asn","Annotations":"Trp Arg Asn [ C21 H30 N8 O5, overall=38.43, db=38.43, METLIN ID=19154 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Arg Asn","Ionization mode":"-","Mass":"474.2337","Retention Time":"9.886","Score":"38.43","KEGG ID":"","MS1 Composite Spectrum":"(947.4584, 1268.15)(473.2275, 843.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 N8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Gln","Annotations":"Trp Gln [ C16 H20 N4 O4, overall=28.86, db=28.86, METLIN ID=23917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Gln","Ionization mode":"+","Mass":"332.1461","Retention Time":"1.624","Score":"28.86","KEGG ID":"","MS1 Composite Spectrum":"(333.153, 1560.8)(350.1803, 1335.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Gln Gly","Annotations":"Trp Gln Gly [ C18 H23 N5 O5, overall=84.10, db=84.10, METLIN ID=17883 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Gln Gly","Ionization mode":"+","Mass":"406.1965","Retention Time":"3.646","Score":"84.1","KEGG ID":"","MS1 Composite Spectrum":"(407.2038, 8433.68)(408.2072, 1844.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Glu","Annotations":"Trp Glu [ C16 H19 N3 O5, overall=60.12, db=60.12, METLIN ID=23842 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Glu","Ionization mode":"+","Mass":"333.1331","Retention Time":"4.584","Score":"60.12","KEGG ID":"","MS1 Composite Spectrum":"(334.1403, 3605.0)(335.1426, 1396.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Gly Ser","Annotations":"Trp Gly Ser [ C16 H20 N4 O5, overall=66.09, db=66.09, METLIN ID=23639 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Gly Ser","Ionization mode":"+","Mass":"365.1695","Retention Time":"3.384","Score":"66.09","KEGG ID":"","MS1 Composite Spectrum":"(366.1767, 8419.05)(367.1784, 2574.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp His His","Annotations":"Trp His His [ C23 H26 N8 O4, overall=75.75, db=75.75, METLIN ID=23155 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp His His","Ionization mode":"+","Mass":"495.2329","Retention Time":"3.143","Score":"75.75","KEGG ID":"","MS1 Composite Spectrum":"(496.2402, 8424.92)(497.2427, 2654.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 N8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Met Cys","Annotations":"Trp Met Cys [ C19 H26 N4 O4 S2, overall=23.67, db=23.67, METLIN ID=23168 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Met Cys","Ionization mode":"+","Mass":"438.136","Retention Time":"1.149","Score":"23.67","KEGG ID":"","MS1 Composite Spectrum":"(421.1335, 884.03)(439.1431, 3470.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N4 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Pro Lys","Annotations":"Trp Pro Lys [ C22 H31 N5 O4, overall=47.17, db=47.17, METLIN ID=19676 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Pro Lys","Ionization mode":"+","Mass":"464.2748","Retention Time":"9.739","Score":"47.17","KEGG ID":"","MS1 Composite Spectrum":"(447.271, 2515.51)(465.2826, 2281.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Thr","Annotations":"Trp Thr [ C15 H19 N3 O4, overall=72.48, db=72.48, METLIN ID=23712 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Thr","Ionization mode":"+","Mass":"305.1387","Retention Time":"3.473","Score":"72.48","KEGG ID":"","MS1 Composite Spectrum":"(306.146, 13620.61)(307.1471, 3210.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Tyr Met","Annotations":"Trp Tyr Met [ C25 H30 N4 O5 S, overall=61.23, db=61.23, METLIN ID=20857 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Tyr Met","Ionization mode":"+","Mass":"249.0983","Retention Time":"1.398","Score":"61.23","KEGG ID":"","MS1 Composite Spectrum":"(267.1337, 2594.02)(516.2288, 4809.28)(517.2273, 1567.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 N4 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Tyr Trp","Annotations":"Trp Tyr Trp [ C31 H31 N5 O5, overall=56.90, db=56.90, METLIN ID=21601 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Tyr Trp","Ionization mode":"+","Mass":"575.2183","Retention Time":"6.795","Score":"56.9","KEGG ID":"","MS1 Composite Spectrum":"(576.2255, 4515.4)(577.2266, 1741.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H31 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Tyr Trp +6.893","Annotations":"Trp Tyr Trp [ C31 H31 N5 O5, overall=59.29, db=59.29, METLIN ID=21601 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Tyr Trp +6.893","Ionization mode":"+","Mass":"575.2176","Retention Time":"6.893","Score":"59.29","KEGG ID":"","MS1 Composite Spectrum":"(576.2249, 7109.6)(577.229, 2451.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H31 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp-His-OH","Annotations":"Trp-His-OH [ C23 H21 N5 O6, overall=47.59, db=47.59, METLIN ID=65212 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp-His-OH","Ionization mode":"+","Mass":"240.088","Retention Time":"3.838","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(241.0955, 2098.84)(481.1829, 5141.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H21 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp-HoPhe-OH","Annotations":"Trp-HoPhe-OH [ C27 H25 N3 O6, overall=60.98, db=60.98, METLIN ID=65352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp-HoPhe-OH","Ionization mode":"-","Mass":"547.1925","Retention Time":"5.647","Score":"60.98","KEGG ID":"","MS1 Composite Spectrum":"(546.1852, 3678.46)(547.1896, 1326.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp-P-1 +3.835","Annotations":"Trp-P-1 [ C13 H13 N3, overall=79.56, db=79.56, CAS ID=62450-06-0, KEGG ID=C19306, METLIN ID=73018 ]","CAS Number":"62450-06-0","ChEBI ID":"","Compound Name":"Trp-P-1 +3.835","Ionization mode":"+","Mass":"228.1383","Retention Time":"3.835","Score":"79.56","KEGG ID":"C19306","MS1 Composite Spectrum":"(229.1456, 13409.3)(230.1473, 2639.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tsukushinamine A","Annotations":"Tsukushinamine A [ C15 H20 N2 O, overall=28.17, db=28.17, CAS ID=70711-82-9, KEGG ID=C10791, METLIN ID=68580 ]","CAS Number":"70711-82-9","ChEBI ID":"","Compound Name":"Tsukushinamine A","Ionization mode":"+","Mass":"244.1551","Retention Time":"1.041","Score":"28.17","KEGG ID":"C10791","MS1 Composite Spectrum":"(267.1428, 1748.65)(245.1624, 34177.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuduranine","Annotations":"Tuduranine [ C18 H19 N O3, overall=44.72, db=44.72, KEGG ID=C17077, METLIN ID=71543 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tuduranine","Ionization mode":"+","Mass":"297.1363","Retention Time":"3.495","Score":"44.72","KEGG ID":"C17077","MS1 Composite Spectrum":"(298.146, 1601.11)(315.1694, 3878.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide A +1.148","Annotations":"Tuliposide A [ C11 H18 O8, overall=85.11, db=85.11, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ]","CAS Number":"19870-30-5","ChEBI ID":"","Compound Name":"Tuliposide A +1.148","Ionization mode":"+","Mass":"295.127","Retention Time":"1.148","Score":"85.11","KEGG ID":"C08561","MS1 Composite Spectrum":"(296.1342, 26427.24)(297.1374, 3716.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide A +1.396","Annotations":"Tuliposide A [ C11 H18 O8, overall=94.98, db=94.98, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ]","CAS Number":"19870-30-5","ChEBI ID":"","Compound Name":"Tuliposide A +1.396","Ionization mode":"+","Mass":"295.1273","Retention Time":"1.396","Score":"94.98","KEGG ID":"C08561","MS1 Composite Spectrum":"(296.1346, 121965.44)(297.1389, 17619.33)(298.1411, 4364.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide A -1.279","Annotations":"Tuliposide A [ C11 H18 O8, overall=71.84, db=71.84, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ]","CAS Number":"19870-30-5","ChEBI ID":"","Compound Name":"Tuliposide A -1.279","Ionization mode":"-","Mass":"278.0994","Retention Time":"1.279","Score":"71.84","KEGG ID":"C08561","MS1 Composite Spectrum":"(277.0923, 1794.43)(323.0976, 7665.96)(324.1018, 1925.56)(325.1064, 834.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide B","Annotations":"Tuliposide B [ C11 H18 O9, overall=60.61, db=60.61, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ]","CAS Number":"19870-33-8","ChEBI ID":"","Compound Name":"Tuliposide B","Ionization mode":"-","Mass":"294.0942","Retention Time":"3.174","Score":"60.61","KEGG ID":"C08570","MS1 Composite Spectrum":"(293.0869, 2238.3)(294.0977, 714.17)(295.0925, 1206.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide B +1.297","Annotations":"Tuliposide B [ C11 H18 O9, overall=47.48, db=47.48, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ]","CAS Number":"19870-33-8","ChEBI ID":"","Compound Name":"Tuliposide B +1.297","Ionization mode":"+","Mass":"294.0953","Retention Time":"1.297","Score":"47.48","KEGG ID":"C08570","MS1 Composite Spectrum":"(317.0845, 6893.71)(312.129, 4248.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide B -1.068","Annotations":"Tuliposide B [ C11 H18 O9, overall=47.09, db=47.09, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ]","CAS Number":"19870-33-8","ChEBI ID":"","Compound Name":"Tuliposide B -1.068","Ionization mode":"-","Mass":"294.0949","Retention Time":"1.068","Score":"47.09","KEGG ID":"C08570","MS1 Composite Spectrum":"(293.0882, 889.51)(339.0929, 2033.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide B -1.379","Annotations":"Tuliposide B [ C11 H18 O9, overall=47.29, db=47.29, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ]","CAS Number":"19870-33-8","ChEBI ID":"","Compound Name":"Tuliposide B -1.379","Ionization mode":"-","Mass":"294.0941","Retention Time":"1.379","Score":"47.29","KEGG ID":"C08570","MS1 Composite Spectrum":"(293.0875, 1322.0)(353.1058, 704.44)(339.0914, 776.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tulobuterol +5.888","Annotations":"Tulobuterol [ C12 H18 Cl N O, overall=36.15, db=36.15, CAS ID=41570-61-0, KEGG ID=D02151, METLIN ID=44379 ]","CAS Number":"41570-61-0","ChEBI ID":"","Compound Name":"Tulobuterol +5.888","Ionization mode":"+","Mass":"222.1495","Retention Time":"5.888","Score":"36.15","KEGG ID":"D02151","MS1 Composite Spectrum":"(245.1398, 3212.03)(467.2835, 1950.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 Cl N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tumonoic Acid D","Annotations":"Tumonoic Acid D [ C16 H29 N O3, overall=99.06, db=99.06, METLIN ID=65438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tumonoic Acid D","Ionization mode":"+","Mass":"300.2418","Retention Time":"5.32","Score":"99.06","KEGG ID":"","MS1 Composite Spectrum":"(301.249, 1096702.9)(302.2524, 207050.23)(303.2552, 24746.77)(304.2574, 2360.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tussilagine","Annotations":"Tussilagine [ C10 H17 N O3, overall=70.13, db=70.13, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ]","CAS Number":"80151-77-5","ChEBI ID":"","Compound Name":"Tussilagine","Ionization mode":"+","Mass":"199.1225","Retention Time":"5.871","Score":"70.13","KEGG ID":"C10411","MS1 Composite Spectrum":"(200.1298, 4623.3)(201.1282, 661.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tussilagine +5.194","Annotations":"Tussilagine [ C10 H17 N O3, overall=79.84, db=79.84, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ]","CAS Number":"80151-77-5","ChEBI ID":"","Compound Name":"Tussilagine +5.194","Ionization mode":"+","Mass":"199.1219","Retention Time":"5.194","Score":"79.84","KEGG ID":"C10411","MS1 Composite Spectrum":"(200.1292, 16890.67)(201.1309, 1974.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tutin","Annotations":"Tutin [ C15 H18 O6, overall=79.86, db=79.86, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ]","CAS Number":"2571-22-4","ChEBI ID":"","Compound Name":"Tutin","Ionization mode":"-","Mass":"294.1099","Retention Time":"4.275","Score":"79.86","KEGG ID":"C09570","MS1 Composite Spectrum":"(293.1026, 6109.93)(294.1061, 1295.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tutin +6.025","Annotations":"Tutin [ C15 H18 O6, overall=34.11, db=34.11, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ]","CAS Number":"2571-22-4","ChEBI ID":"","Compound Name":"Tutin +6.025","Ionization mode":"+","Mass":"294.1107","Retention Time":"6.025","Score":"34.11","KEGG ID":"C09570","MS1 Composite Spectrum":"(317.1001, 3192.81)(312.1444, 3194.89)(313.1543, 1481.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tutin -6.036","Annotations":"Tutin [ C15 H18 O6, overall=69.89, db=69.89, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ]","CAS Number":"2571-22-4","ChEBI ID":"","Compound Name":"Tutin -6.036","Ionization mode":"-","Mass":"294.1096","Retention Time":"6.036","Score":"69.89","KEGG ID":"C09570","MS1 Composite Spectrum":"(293.1024, 4420.31)(294.1053, 1127.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"TWS119","Annotations":"TWS119 [ C18 H14 N4 O2, overall=60.19, db=60.19, CAS ID=601514-19-6, METLIN ID=45321 ]","CAS Number":"601514-19-6","ChEBI ID":"","Compound Name":"TWS119","Ionization mode":"+","Mass":"335.1365","Retention Time":"7.565","Score":"60.19","KEGG ID":"","MS1 Composite Spectrum":"(336.1437, 4391.05)(337.1575, 1377.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"TWS119 +7.664","Annotations":"TWS119 [ C18 H14 N4 O2, overall=54.34, db=54.34, CAS ID=601514-19-6, METLIN ID=45321 ]","CAS Number":"601514-19-6","ChEBI ID":"","Compound Name":"TWS119 +7.664","Ionization mode":"+","Mass":"335.138","Retention Time":"7.664","Score":"54.34","KEGG ID":"","MS1 Composite Spectrum":"(336.1453, 4852.04)(337.1559, 1516.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tylosin","Annotations":"Tylosin [ C46 H77 N O17, overall=87.09, db=87.09, Lipid ID=LMPK04000004, CAS ID=1401-69-0, KEGG ID=C01457, METLIN ID=40964 ]","CAS Number":"1401-69-0","ChEBI ID":"","Compound Name":"Tylosin","Ionization mode":"-","Mass":"961.5246","Retention Time":"8.338","Score":"87.09","KEGG ID":"C01457","MS1 Composite Spectrum":"(960.5174, 17301.14)(961.5219, 10479.01)(962.5214, 4905.32)(963.5253, 2100.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H77 N O17","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000004"},{"Metabolite":"Tyr Asn Ser +1.61","Annotations":"Tyr Asn Ser [ C16 H22 N4 O7, overall=59.85, db=59.85, METLIN ID=23492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Asn Ser +1.61","Ionization mode":"+","Mass":"382.1484","Retention Time":"1.61","Score":"59.85","KEGG ID":"","MS1 Composite Spectrum":"(383.1557, 11032.71)(384.1628, 1750.06)(385.1664, 1638.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Asn Ser +3.356","Annotations":"Tyr Asn Ser [ C16 H22 N4 O7, overall=65.83, db=65.83, METLIN ID=23492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Asn Ser +3.356","Ionization mode":"+","Mass":"382.1489","Retention Time":"3.356","Score":"65.83","KEGG ID":"","MS1 Composite Spectrum":"(383.1562, 7560.77)(384.1679, 1004.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Glu Asp","Annotations":"Tyr Glu Asp [ C18 H23 N3 O9, overall=60.06, db=60.06, METLIN ID=23148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Glu Asp","Ionization mode":"-","Mass":"425.1428","Retention Time":"1.644","Score":"60.06","KEGG ID":"","MS1 Composite Spectrum":"(424.1355, 4827.81)(425.1413, 1676.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N3 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Gly","Annotations":"Tyr Gly [ C11 H14 N2 O4, overall=47.50, db=47.50, METLIN ID=23898 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Gly","Ionization mode":"+","Mass":"238.0957","Retention Time":"4.739","Score":"47.5","KEGG ID":"","MS1 Composite Spectrum":"(261.0857, 3310.6)(239.1028, 8066.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Gly Pro +4.188","Annotations":"Tyr Gly Pro [ C16 H21 N3 O5, overall=70.07, db=70.07, METLIN ID=18039 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Gly Pro +4.188","Ionization mode":"+","Mass":"352.1747","Retention Time":"4.188","Score":"70.07","KEGG ID":"","MS1 Composite Spectrum":"(353.182, 5090.9)(354.1858, 1474.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +1.392","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=46.20, db=46.20, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +1.392","Ionization mode":"+","Mass":"312.1676","Retention Time":"1.392","Score":"46.2","KEGG ID":"","MS1 Composite Spectrum":"(295.1646, 3382.66)(313.1745, 2287.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +1.629","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=47.52, db=47.52, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +1.629","Ionization mode":"+","Mass":"294.1567","Retention Time":"1.629","Score":"47.52","KEGG ID":"","MS1 Composite Spectrum":"(295.1654, 2436.76)(312.1887, 1937.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +3.265","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=95.41, db=95.41, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +3.265","Ionization mode":"+","Mass":"294.1585","Retention Time":"3.265","Score":"95.41","KEGG ID":"","MS1 Composite Spectrum":"(295.1658, 113311.13)(296.1688, 19350.3)(297.176, 4378.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu Ala","Annotations":"Tyr Leu Ala [ C18 H27 N3 O5, overall=82.25, db=82.25, METLIN ID=18861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu Ala","Ionization mode":"+","Mass":"382.2215","Retention Time":"1.306","Score":"82.25","KEGG ID":"","MS1 Composite Spectrum":"(383.2288, 10927.14)(384.2318, 2669.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu Val +3.189","Annotations":"Tyr Leu Val [ C20 H31 N3 O5, overall=74.24, db=74.24, METLIN ID=15886 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu Val +3.189","Ionization mode":"+","Mass":"415.2064","Retention Time":"3.189","Score":"74.24","KEGG ID":"","MS1 Composite Spectrum":"(416.2136, 9231.88)(417.2168, 1913.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Met Glu","Annotations":"Tyr Met Glu [ C19 H27 N3 O7 S, overall=91.72, db=91.72, METLIN ID=17013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Met Glu","Ionization mode":"+","Mass":"229.0921","Retention Time":"3.746","Score":"91.72","KEGG ID":"","MS1 Composite Spectrum":"(230.1002, 7734.77)(459.1907, 15257.49)(460.1926, 4432.04)(461.1914, 1900.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H27 N3 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Met Glu +1.085","Annotations":"Tyr Met Glu [ C19 H27 N3 O7 S, overall=69.75, db=69.75, METLIN ID=17013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Met Glu +1.085","Ionization mode":"+","Mass":"441.1566","Retention Time":"1.085","Score":"69.75","KEGG ID":"","MS1 Composite Spectrum":"(442.1639, 8165.54)(443.1664, 2150.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H27 N3 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Phe","Annotations":"Tyr Phe [ C18 H20 N2 O4, overall=48.68, db=48.68, METLIN ID=23970 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Phe","Ionization mode":"+","Mass":"328.1443","Retention Time":"3.108","Score":"48.68","KEGG ID":"","MS1 Composite Spectrum":"(329.1516, 2655.75)(330.1465, 1300.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Phe Gln","Annotations":"Tyr Phe Gln [ C23 H28 N4 O6, overall=81.95, db=81.95, METLIN ID=23588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Phe Gln","Ionization mode":"+","Mass":"456.2007","Retention Time":"5.577","Score":"81.95","KEGG ID":"","MS1 Composite Spectrum":"(457.208, 13092.5)(458.2116, 3342.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Phe Gln -9.887","Annotations":"Tyr Phe Gln [ C23 H28 N4 O6, overall=38.41, db=38.41, METLIN ID=23588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Phe Gln -9.887","Ionization mode":"-","Mass":"516.2203","Retention Time":"9.887","Score":"38.41","KEGG ID":"","MS1 Composite Spectrum":"(515.213, 1804.94)(516.2151, 563.25)(517.2101, 649.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Pro Gly","Annotations":"Tyr Pro Gly [ C16 H21 N3 O5, overall=65.97, db=65.97, METLIN ID=19735 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Pro Gly","Ionization mode":"+","Mass":"335.1486","Retention Time":"3.648","Score":"65.97","KEGG ID":"","MS1 Composite Spectrum":"(336.1562, 13060.64)(337.1611, 3527.78)(353.1804, 1608.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Pro Ile","Annotations":"Tyr Pro Ile [ C20 H29 N3 O5, overall=51.32, db=51.32, METLIN ID=18692 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Pro Ile","Ionization mode":"+","Mass":"413.1945","Retention Time":"3.495","Score":"51.32","KEGG ID":"","MS1 Composite Spectrum":"(414.2018, 2721.7)(415.201, 1500.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Thr +1.633","Annotations":"Tyr Thr [ C13 H18 N2 O5, overall=47.02, db=47.02, METLIN ID=23704 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr +1.633","Ionization mode":"+","Mass":"282.1224","Retention Time":"1.633","Score":"47.02","KEGG ID":"","MS1 Composite Spectrum":"(283.1304, 1571.37)(300.1558, 3388.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Thr Thr","Annotations":"Tyr Thr Thr [ C17 H25 N3 O7, overall=75.60, db=75.60, METLIN ID=23613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr Thr","Ionization mode":"-","Mass":"383.1677","Retention Time":"6.685","Score":"75.6","KEGG ID":"","MS1 Composite Spectrum":"(382.1604, 4720.89)(383.164, 1097.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Thr Thr +3.703","Annotations":"Tyr Thr Thr [ C17 H25 N3 O7, overall=77.71, db=77.71, METLIN ID=23613 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr Thr +3.703","Ionization mode":"+","Mass":"400.1956","Retention Time":"3.703","Score":"77.71","KEGG ID":"","MS1 Composite Spectrum":"(401.2029, 5718.0)(402.2066, 1469.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Ile","Annotations":"Tyr Tyr Ile [ C24 H31 N3 O6, overall=63.92, db=63.92, METLIN ID=21696 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Ile","Ionization mode":"-","Mass":"503.2255","Retention Time":"6.579","Score":"63.92","KEGG ID":"","MS1 Composite Spectrum":"(502.2182, 2267.47)(503.2203, 856.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Ile -6.64","Annotations":"Tyr Tyr Ile [ C24 H31 N3 O6, overall=73.76, db=73.76, METLIN ID=21696 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Ile -6.64","Ionization mode":"-","Mass":"503.2255","Retention Time":"6.64","Score":"73.76","KEGG ID":"","MS1 Composite Spectrum":"(502.2182, 4452.39)(503.2219, 1439.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Lys +5.639","Annotations":"Tyr Tyr Lys [ C24 H32 N4 O6, overall=99.75, db=99.75, METLIN ID=23500 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Lys +5.639","Ionization mode":"+","Mass":"472.2324","Retention Time":"5.639","Score":"99.75","KEGG ID":"","MS1 Composite Spectrum":"(473.2397, 101362.09)(474.2427, 28187.85)(475.2452, 4926.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Pro +4.918","Annotations":"Tyr Tyr Pro [ C23 H27 N3 O6, overall=96.06, db=96.06, METLIN ID=23115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Pro +4.918","Ionization mode":"+","Mass":"458.2166","Retention Time":"4.918","Score":"96.06","KEGG ID":"","MS1 Composite Spectrum":"(459.2238, 22070.28)(460.2277, 6546.09)(461.2311, 1627.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Pro +5.395","Annotations":"Tyr Tyr Pro [ C23 H27 N3 O6, overall=75.78, db=75.78, METLIN ID=23115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Pro +5.395","Ionization mode":"+","Mass":"458.216","Retention Time":"5.395","Score":"75.78","KEGG ID":"","MS1 Composite Spectrum":"(459.2232, 6550.9)(460.2272, 2092.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Pro +6.115","Annotations":"Tyr Tyr Pro [ C23 H27 N3 O6, overall=41.64, db=41.64, METLIN ID=23115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Pro +6.115","Ionization mode":"+","Mass":"441.1908","Retention Time":"6.115","Score":"41.64","KEGG ID":"","MS1 Composite Spectrum":"(464.1793, 2064.01)(442.1989, 2644.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Trp","Annotations":"Tyr Tyr Trp [ C29 H30 N4 O6, overall=59.93, db=59.93, METLIN ID=18778 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Trp","Ionization mode":"-","Mass":"594.2319","Retention Time":"7.86","Score":"59.93","KEGG ID":"","MS1 Composite Spectrum":"(593.2238, 1358.45)(594.2267, 709.86)(575.2147, 2106.77)(576.2145, 937.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Val +2.145","Annotations":"Tyr Val [ C14 H20 N2 O4, overall=73.23, db=73.23, METLIN ID=23784 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Val +2.145","Ionization mode":"+","Mass":"280.1424","Retention Time":"2.145","Score":"73.23","KEGG ID":"","MS1 Composite Spectrum":"(281.1497, 5399.03)(282.1521, 1321.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Val +2.263","Annotations":"Tyr Val [ C14 H20 N2 O4, overall=71.96, db=71.96, METLIN ID=23784 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Val +2.263","Ionization mode":"+","Mass":"280.1428","Retention Time":"2.263","Score":"71.96","KEGG ID":"","MS1 Composite Spectrum":"(281.15, 8662.91)(282.1531, 2182.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Val +3.578","Annotations":"Tyr Val [ C14 H20 N2 O4, overall=46.22, db=46.22, METLIN ID=23784 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Val +3.578","Ionization mode":"+","Mass":"129.0811","Retention Time":"3.578","Score":"46.22","KEGG ID":"","MS1 Composite Spectrum":"(152.0712, 2431.09)(281.1502, 4471.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr-HoPhe-OH","Annotations":"Tyr-HoPhe-OH [ C25 H24 N2 O7, overall=51.79, db=51.79, METLIN ID=65344 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr-HoPhe-OH","Ionization mode":"-","Mass":"464.1607","Retention Time":"1.391","Score":"51.79","KEGG ID":"","MS1 Composite Spectrum":"(463.1534, 2180.45)(464.1489, 1063.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr-Met-OH","Annotations":"Tyr-Met-OH [ C20 H22 N2 O7 S, overall=66.80, db=66.80, METLIN ID=65184 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr-Met-OH","Ionization mode":"-","Mass":"434.1139","Retention Time":"7.363","Score":"66.8","KEGG ID":"","MS1 Composite Spectrum":"(433.1066, 7139.32)(434.1095, 1509.39)(435.1055, 2607.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"UCL 1608","Annotations":"UCL 1608 [ C30 H31 N, overall=77.77, db=77.77, KEGG ID=C13788, METLIN ID=69706 ]","CAS Number":"","ChEBI ID":"","Compound Name":"UCL 1608","Ionization mode":"-","Mass":"451.2507","Retention Time":"3.655","Score":"77.77","KEGG ID":"C13788","MS1 Composite Spectrum":"(450.2435, 7275.58)(451.2468, 2056.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H31 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"UH-301","Annotations":"UH-301 [ C16 H24 F N O, overall=20.16, db=20.16, CAS ID=127126-21-0, KEGG ID=C11698, METLIN ID=69163 ]","CAS Number":"127126-21-0","ChEBI ID":"","Compound Name":"UH-301","Ionization mode":"+","Mass":"265.1893","Retention Time":"7.198","Score":"20.16","KEGG ID":"C11698","MS1 Composite Spectrum":"(288.1804, 1319.51)(266.1947, 2302.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 F N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"UK-47265","Annotations":"UK-47265 [ C13 H12 Cl2 N6 O, overall=58.17, db=58.17, CAS ID=81886-52-4, KEGG ID=C11701, METLIN ID=69165 ]","CAS Number":"81886-52-4","ChEBI ID":"","Compound Name":"UK-47265","Ionization mode":"-","Mass":"384.0498","Retention Time":"4.421","Score":"58.17","KEGG ID":"C11701","MS1 Composite Spectrum":"(383.0425, 7370.46)(384.0457, 1734.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 Cl2 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"UK-47265 -4.557","Annotations":"UK-47265 [ C13 H12 Cl2 N6 O, overall=55.58, db=55.58, CAS ID=81886-52-4, KEGG ID=C11701, METLIN ID=69165 ]","CAS Number":"81886-52-4","ChEBI ID":"","Compound Name":"UK-47265 -4.557","Ionization mode":"-","Mass":"384.0507","Retention Time":"4.557","Score":"55.58","KEGG ID":"C11701","MS1 Composite Spectrum":"(383.0435, 6025.2)(384.0478, 1193.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 Cl2 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"UK-47265 -4.806","Annotations":"UK-47265 [ C13 H12 Cl2 N6 O, overall=58.21, db=58.21, CAS ID=81886-52-4, KEGG ID=C11701, METLIN ID=69165 ]","CAS Number":"81886-52-4","ChEBI ID":"","Compound Name":"UK-47265 -4.806","Ionization mode":"-","Mass":"384.0506","Retention Time":"4.806","Score":"58.21","KEGG ID":"C11701","MS1 Composite Spectrum":"(383.0433, 5987.01)(384.0469, 1032.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 Cl2 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Uncarine D","Annotations":"Uncarine D [ C21 H24 N2 O4, overall=67.29, db=67.29, CAS ID=4697-68-1, KEGG ID=C17596, METLIN ID=71802 ]","CAS Number":"4697-68-1","ChEBI ID":"","Compound Name":"Uncarine D","Ionization mode":"+","Mass":"368.174","Retention Time":"5.348","Score":"67.29","KEGG ID":"C17596","MS1 Composite Spectrum":"(369.1813, 4142.58)(370.1847, 1491.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"undecanal","Annotations":"undecanal [ C11 H22 O, overall=56.60, db=56.60, Lipid ID=LMFA06000064, METLIN ID=75342 ]","CAS Number":"","ChEBI ID":"","Compound Name":"undecanal","Ionization mode":"-","Mass":"170.1667","Retention Time":"9.75","Score":"56.6","KEGG ID":"","MS1 Composite Spectrum":"(169.1594, 758.76)(215.165, 2628.63)(216.1675, 1089.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000064"},{"Metabolite":"Undecanedioic acid -6.945","Annotations":"Undecanedioic acid [ C11 H20 O4, overall=40.71, db=40.71, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ]","CAS Number":"1852-04-6","ChEBI ID":"","Compound Name":"Undecanedioic acid -6.945","Ionization mode":"-","Mass":"216.1357","Retention Time":"6.945","Score":"40.71","KEGG ID":"","MS1 Composite Spectrum":"(491.2849, 1336.76)(215.1287, 769.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O4","Frequency":"1","HMP ID":"HMDB00888","LMP ID":"LMFA01170007"},{"Metabolite":"Uniconazole P","Annotations":"Uniconazole P [ C15 H18 Cl N3 O, overall=47.57, db=47.57, CAS ID=83657-17-4, KEGG ID=C18494, METLIN ID=72300 ]","CAS Number":"83657-17-4","ChEBI ID":"","Compound Name":"Uniconazole P","Ionization mode":"+","Mass":"309.126","Retention Time":"3.941","Score":"47.57","KEGG ID":"C18494","MS1 Composite Spectrum":"(292.121, 2672.42)(310.1351, 2004.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Uplandicine 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O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020033"},{"Metabolite":"Ursodeoxycholic acid 3-sulfate +8.216","Annotations":"Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=53.53, db=53.53, Lipid ID=LMST05020033, METLIN ID=57983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ursodeoxycholic acid 3-sulfate +8.216","Ionization mode":"+","Mass":"489.2753","Retention Time":"8.216","Score":"53.53","KEGG ID":"","MS1 Composite Spectrum":"(490.2826, 4544.98)(491.2919, 1667.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020033"},{"Metabolite":"Usaramine","Annotations":"Usaramine [ C18 H25 N O6, overall=30.85, db=30.85, CAS ID=15503-87-4, KEGG ID=C10413, METLIN ID=68317 ]","CAS Number":"15503-87-4","ChEBI ID":"","Compound Name":"Usaramine","Ionization mode":"+","Mass":"351.1647","Retention Time":"4.183","Score":"30.85","KEGG ID":"C10413","MS1 Composite Spectrum":"(352.171, 1532.56)(369.1994, 1911.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ala Ala","Annotations":"Val Ala Ala [ C11 H21 N3 O4, overall=22.57, db=22.57, METLIN ID=21147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ala Ala","Ionization mode":"+","Mass":"259.1513","Retention Time":"3.893","Score":"22.57","KEGG ID":"","MS1 Composite Spectrum":"(282.1434, 2140.66)(260.1575, 3128.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Arg +1.62","Annotations":"Val Arg [ C11 H23 N5 O3, overall=47.61, db=47.61, METLIN ID=23912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg +1.62","Ionization mode":"+","Mass":"273.179","Retention Time":"1.62","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(296.1664, 3214.24)(274.1874, 4438.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Arg Pro","Annotations":"Val Arg Pro [ C16 H30 N6 O4, overall=41.61, db=41.61, METLIN ID=23376 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg Pro","Ionization mode":"+","Mass":"353.2034","Retention Time":"1.623","Score":"41.61","KEGG ID":"","MS1 Composite Spectrum":"(354.2084, 3416.14)(371.2391, 6625.66)(372.2311, 1846.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Arg Pro +4.111","Annotations":"Val Arg Pro [ C16 H30 N6 O4, overall=73.28, db=73.28, METLIN ID=23376 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg Pro +4.111","Ionization mode":"+","Mass":"370.2325","Retention Time":"4.111","Score":"73.28","KEGG ID":"","MS1 Composite Spectrum":"(371.2397, 4641.3)(372.2431, 1310.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Arg Tyr","Annotations":"Val Arg Tyr [ C20 H32 N6 O5, overall=60.98, db=60.98, METLIN ID=21645 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg Tyr","Ionization mode":"-","Mass":"436.2397","Retention Time":"12.18","Score":"60.98","KEGG ID":"","MS1 Composite Spectrum":"(435.2325, 6372.35)(436.236, 1565.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asn Gly +1.126","Annotations":"Val Asn Gly [ C11 H20 N4 O5, overall=58.39, db=58.39, METLIN ID=15916 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asn Gly +1.126","Ionization mode":"+","Mass":"288.1435","Retention Time":"1.126","Score":"58.39","KEGG ID":"","MS1 Composite Spectrum":"(289.1508, 13821.92)(290.1579, 3449.9)(291.1427, 1670.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asn Leu","Annotations":"Val Asn Leu [ C15 H28 N4 O5, overall=47.23, db=47.23, METLIN ID=19089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asn Leu","Ionization mode":"+","Mass":"344.2063","Retention Time":"3.407","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(367.1954, 1283.11)(345.2136, 2619.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asn Leu +4.71","Annotations":"Val Asn Leu [ C15 H28 N4 O5, overall=45.90, db=45.90, METLIN ID=19089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asn Leu +4.71","Ionization mode":"+","Mass":"344.2069","Retention Time":"4.71","Score":"45.9","KEGG ID":"","MS1 Composite Spectrum":"(367.1966, 1690.46)(345.214, 5733.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asp Arg","Annotations":"Val Asp Arg [ C15 H28 N6 O6, overall=69.29, db=69.29, METLIN ID=17838 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asp Arg","Ionization mode":"-","Mass":"388.2079","Retention Time":"7.447","Score":"69.29","KEGG ID":"","MS1 Composite Spectrum":"(387.2006, 2584.62)(388.2017, 718.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asp His","Annotations":"Val Asp His [ C15 H23 N5 O6, overall=42.92, db=42.92, METLIN ID=22671 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asp His","Ionization mode":"+","Mass":"369.1634","Retention Time":"6.684","Score":"42.92","KEGG ID":"","MS1 Composite Spectrum":"(392.1521, 1520.85)(370.1708, 2781.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asp Trp","Annotations":"Val Asp Trp [ C20 H26 N4 O6, overall=50.13, db=50.13, METLIN ID=23096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asp Trp","Ionization mode":"+","Mass":"435.2155","Retention Time":"5.434","Score":"50.13","KEGG ID":"","MS1 Composite Spectrum":"(436.2227, 8993.94)(437.226, 2780.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Glu Gln","Annotations":"Val Glu Gln [ C15 H26 N4 O7, overall=47.48, db=47.48, METLIN ID=18810 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Glu Gln","Ionization mode":"+","Mass":"374.1822","Retention Time":"3.367","Score":"47.48","KEGG ID":"","MS1 Composite Spectrum":"(375.1894, 2596.77)(376.184, 1416.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Glu Gln +3.561","Annotations":"Val Glu Gln [ C15 H26 N4 O7, overall=83.42, db=83.42, METLIN ID=18810 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Glu Gln +3.561","Ionization mode":"+","Mass":"374.1804","Retention Time":"3.561","Score":"83.42","KEGG ID":"","MS1 Composite Spectrum":"(375.1877, 10853.66)(376.1894, 1845.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Glu Gln +3.657","Annotations":"Val Glu Gln [ C15 H26 N4 O7, overall=66.15, db=66.15, METLIN ID=18810 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Glu Gln +3.657","Ionization mode":"+","Mass":"374.1808","Retention Time":"3.657","Score":"66.15","KEGG ID":"","MS1 Composite Spectrum":"(375.188, 6607.8)(376.1919, 1917.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Gly Ile +3.672","Annotations":"Val Gly Ile [ C13 H25 N3 O4, overall=80.19, db=80.19, METLIN ID=21121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Gly Ile +3.672","Ionization mode":"+","Mass":"287.1848","Retention Time":"3.672","Score":"80.19","KEGG ID":"","MS1 Composite Spectrum":"(288.1921, 7330.17)(289.196, 1443.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val His Asp","Annotations":"Val His Asp [ C15 H23 N5 O6, overall=73.97, db=73.97, METLIN ID=22366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val His Asp","Ionization mode":"+","Mass":"369.1638","Retention Time":"1.293","Score":"73.97","KEGG ID":"","MS1 Composite Spectrum":"(370.1711, 5577.1)(371.1771, 1252.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ile His","Annotations":"Val Ile His [ C17 H29 N5 O4, overall=43.04, db=43.04, METLIN ID=21825 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ile His","Ionization mode":"+","Mass":"367.2221","Retention Time":"4.035","Score":"43.04","KEGG ID":"","MS1 Composite Spectrum":"(368.2294, 6130.69)(369.2384, 2417.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ile Ser","Annotations":"Val Ile Ser [ C14 H27 N3 O5, overall=57.25, db=57.25, METLIN ID=18730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ile Ser","Ionization mode":"+","Mass":"317.1948","Retention Time":"3.444","Score":"57.25","KEGG ID":"","MS1 Composite Spectrum":"(318.2021, 6603.03)(319.2024, 1973.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ile Ser -3.428","Annotations":"Val Ile Ser [ C14 H27 N3 O5, overall=81.65, db=81.65, METLIN ID=18730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ile Ser -3.428","Ionization mode":"-","Mass":"317.1941","Retention Time":"3.428","Score":"81.65","KEGG ID":"","MS1 Composite Spectrum":"(316.1869, 6481.55)(317.189, 1005.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ile Val","Annotations":"Val Ile Val [ C16 H31 N3 O4, overall=47.62, db=47.62, METLIN ID=21230 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ile Val","Ionization mode":"+","Mass":"329.2309","Retention Time":"5.143","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(352.2183, 1213.3)(330.2387, 2241.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu Asp","Annotations":"Val Leu Asp [ C15 H27 N3 O6, overall=56.92, db=56.92, METLIN ID=20484 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu Asp","Ionization mode":"-","Mass":"345.1895","Retention Time":"3.324","Score":"56.92","KEGG ID":"","MS1 Composite Spectrum":"(344.1822, 4213.67)(345.1843, 1851.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu Asp -3.858","Annotations":"Val Leu Asp [ C15 H27 N3 O6, overall=71.68, db=71.68, METLIN ID=20484 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu Asp -3.858","Ionization mode":"-","Mass":"345.1889","Retention Time":"3.858","Score":"71.68","KEGG ID":"","MS1 Composite Spectrum":"(344.1816, 5115.46)(345.184, 1249.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu Asp -4.065","Annotations":"Val Leu Asp [ C15 H27 N3 O6, overall=42.42, db=42.42, METLIN ID=20484 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu Asp -4.065","Ionization mode":"-","Mass":"345.1886","Retention Time":"4.065","Score":"42.42","KEGG ID":"","MS1 Composite Spectrum":"(344.1814, 2159.12)(345.1817, 884.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu Leu","Annotations":"Val Leu Leu [ C17 H33 N3 O4, overall=60.18, db=60.18, METLIN ID=17656 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu Leu","Ionization mode":"+","Mass":"343.2464","Retention Time":"5.619","Score":"60.18","KEGG ID":"","MS1 Composite Spectrum":"(366.2345, 1229.94)(344.2538, 5896.52)(345.253, 1656.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H33 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys","Annotations":"Val Lys [ C11 H23 N3 O3, overall=34.46, db=34.46, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys","Ionization mode":"+","Mass":"245.1725","Retention Time":"0.941","Score":"34.46","KEGG ID":"","MS1 Composite Spectrum":"(268.1628, 2257.93)(246.1793, 5305.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys +1.168","Annotations":"Val Lys [ C11 H23 N3 O3, overall=46.75, db=46.75, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys +1.168","Ionization mode":"+","Mass":"245.1738","Retention Time":"1.168","Score":"46.75","KEGG ID":"","MS1 Composite Spectrum":"(268.1665, 1968.7)(246.1806, 6428.66)(247.1795, 1780.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys +1.661","Annotations":"Val Lys [ C11 H23 N3 O3, overall=34.24, db=34.24, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys +1.661","Ionization mode":"+","Mass":"245.1757","Retention Time":"1.661","Score":"34.24","KEGG ID":"","MS1 Composite Spectrum":"(268.1651, 2299.83)(246.1827, 2116.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys Ile","Annotations":"Val Lys Ile [ C17 H34 N4 O4, overall=82.52, db=82.52, METLIN ID=23133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys Ile","Ionization mode":"+","Mass":"358.2576","Retention Time":"3.133","Score":"82.52","KEGG ID":"","MS1 Composite Spectrum":"(359.2649, 19571.42)(360.2677, 4562.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys Ile +3.216","Annotations":"Val Lys Ile [ C17 H34 N4 O4, overall=77.81, db=77.81, METLIN ID=23133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys Ile +3.216","Ionization mode":"+","Mass":"358.258","Retention Time":"3.216","Score":"77.81","KEGG ID":"","MS1 Composite Spectrum":"(359.2653, 7315.69)(360.2684, 1941.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys Ile +3.264","Annotations":"Val Lys Ile [ C17 H34 N4 O4, overall=84.27, db=84.27, METLIN ID=23133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys Ile +3.264","Ionization mode":"+","Mass":"358.2577","Retention Time":"3.264","Score":"84.27","KEGG ID":"","MS1 Composite Spectrum":"(359.2649, 23939.45)(360.2681, 5226.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys Ile +3.948","Annotations":"Val Lys Ile [ C17 H34 N4 O4, overall=81.16, db=81.16, METLIN ID=23133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys Ile +3.948","Ionization mode":"+","Mass":"358.2575","Retention Time":"3.948","Score":"81.16","KEGG ID":"","MS1 Composite Spectrum":"(359.2647, 6436.73)(360.2679, 1545.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys Lys","Annotations":"Val Lys Lys [ C17 H35 N5 O4, overall=59.62, db=59.62, METLIN ID=23359 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys Lys","Ionization mode":"+","Mass":"395.2504","Retention Time":"7.786","Score":"59.62","KEGG ID":"","MS1 Composite Spectrum":"(396.2577, 3259.95)(397.2606, 1488.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys Ser","Annotations":"Val Lys Ser [ C14 H28 N4 O5, overall=44.47, db=44.47, METLIN ID=23453 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys Ser","Ionization mode":"+","Mass":"372.1992","Retention Time":"3.967","Score":"44.47","KEGG ID":"","MS1 Composite Spectrum":"(355.1962, 5572.8)(373.2062, 4950.67)(374.2072, 1300.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Phe Tyr","Annotations":"Val Phe Tyr [ C23 H29 N3 O5, overall=68.45, db=68.45, METLIN ID=20344 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Phe Tyr","Ionization mode":"+","Mass":"444.2389","Retention Time":"10.004","Score":"68.45","KEGG ID":"","MS1 Composite Spectrum":"(445.2461, 4747.77)(446.2489, 1637.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Pro Phe","Annotations":"Val Pro Phe [ C19 H27 N3 O4, overall=24.36, db=24.36, METLIN ID=20955 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Pro Phe","Ionization mode":"+","Mass":"361.2002","Retention Time":"4.796","Score":"24.36","KEGG ID":"","MS1 Composite Spectrum":"(362.2074, 3329.03)(363.2008, 1890.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Pro Pro","Annotations":"Val Pro Pro [ C15 H25 N3 O4, overall=48.97, db=48.97, METLIN ID=21255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Pro Pro","Ionization mode":"+","Mass":"333.1674","Retention Time":"4.058","Score":"48.97","KEGG ID":"","MS1 Composite Spectrum":"(334.1747, 3967.03)(335.1725, 1809.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ser Phe","Annotations":"Val Ser Phe [ C17 H25 N3 O5, overall=46.55, db=46.55, METLIN ID=22233 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ser Phe","Ionization mode":"+","Mass":"329.1949","Retention Time":"1.399","Score":"46.55","KEGG ID":"","MS1 Composite Spectrum":"(352.1861, 2482.11)(347.2268, 2321.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Trp Asp","Annotations":"Val Trp Asp [ C20 H26 N4 O6, overall=81.31, db=81.31, METLIN ID=16277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Trp Asp","Ionization mode":"+","Mass":"435.2109","Retention Time":"1.637","Score":"81.31","KEGG ID":"","MS1 Composite Spectrum":"(436.2181, 8780.71)(437.2213, 2079.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr +1.396","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=46.63, db=46.63, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr +1.396","Ionization mode":"+","Mass":"280.1427","Retention Time":"1.396","Score":"46.63","KEGG ID":"","MS1 Composite Spectrum":"(281.1501, 5546.2)(298.176, 2160.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr +3.364","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=47.35, db=47.35, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr +3.364","Ionization mode":"+","Mass":"280.1428","Retention Time":"3.364","Score":"47.35","KEGG ID":"","MS1 Composite Spectrum":"(281.1506, 3994.69)(298.1764, 7732.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr +3.897","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=85.08, db=85.08, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr +3.897","Ionization mode":"+","Mass":"280.143","Retention Time":"3.897","Score":"85.08","KEGG ID":"","MS1 Composite Spectrum":"(303.1362, 1599.21)(298.1765, 16403.35)(299.179, 2956.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr +3.898","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=68.20, db=68.20, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr +3.898","Ionization mode":"+","Mass":"297.169","Retention Time":"3.898","Score":"68.2","KEGG ID":"","MS1 Composite Spectrum":"(298.1763, 6166.42)(299.1699, 1197.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr +4.869","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=71.17, db=71.17, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr +4.869","Ionization mode":"+","Mass":"297.1693","Retention Time":"4.869","Score":"71.17","KEGG ID":"","MS1 Composite Spectrum":"(298.1766, 6635.22)(299.1786, 1693.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr His -6.728","Annotations":"Val Tyr His [ C20 H27 N5 O5, overall=50.06, db=50.06, METLIN ID=17347 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr His -6.728","Ionization mode":"-","Mass":"417.2037","Retention Time":"6.728","Score":"50.06","KEGG ID":"","MS1 Composite Spectrum":"(416.1965, 3710.85)(417.1992, 1498.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H27 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +1.391","Annotations":"Val Val [ C10 H20 N2 O3, overall=64.43, db=64.43, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +1.391","Ionization mode":"+","Mass":"216.1466","Retention Time":"1.391","Score":"64.43","KEGG ID":"","MS1 Composite Spectrum":"(217.1539, 26169.99)(218.153, 4379.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +1.627","Annotations":"Val Val [ C10 H20 N2 O3, overall=37.50, db=37.50, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +1.627","Ionization mode":"+","Mass":"234.1571","Retention Time":"1.627","Score":"37.5","KEGG ID":"","MS1 Composite Spectrum":"(217.1531, 2791.73)(235.1655, 1591.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +1.884","Annotations":"Val Val [ C10 H20 N2 O3, overall=77.41, db=77.41, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +1.884","Ionization mode":"+","Mass":"216.1479","Retention Time":"1.884","Score":"77.41","KEGG ID":"","MS1 Composite Spectrum":"(217.1552, 8877.69)(218.1577, 1573.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +3.32","Annotations":"Val Val [ C10 H20 N2 O3, overall=81.66, db=81.66, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +3.32","Ionization mode":"+","Mass":"216.148","Retention Time":"3.32","Score":"81.66","KEGG ID":"","MS1 Composite Spectrum":"(217.1553, 12986.49)(218.1564, 1538.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +3.619","Annotations":"Val Val [ C10 H20 N2 O3, overall=79.04, db=79.04, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +3.619","Ionization mode":"+","Mass":"216.1483","Retention Time":"3.619","Score":"79.04","KEGG ID":"","MS1 Composite Spectrum":"(217.1555, 12949.2)(218.1561, 1680.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val Thr","Annotations":"Val Val Thr [ C14 H27 N3 O5, overall=35.89, db=35.89, METLIN ID=19584 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val Thr","Ionization mode":"+","Mass":"317.1976","Retention Time":"1.623","Score":"35.89","KEGG ID":"","MS1 Composite Spectrum":"(340.1863, 2292.67)(318.2058, 2065.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valeroidine","Annotations":"Valeroidine [ C13 H23 N O3, overall=79.66, db=79.66, CAS ID=490-96-0, KEGG ID=C10869, METLIN ID=68643 ]","CAS Number":"490-96-0","ChEBI ID":"","Compound Name":"Valeroidine","Ionization mode":"+","Mass":"241.1684","Retention Time":"5.32","Score":"79.66","KEGG ID":"C10869","MS1 Composite Spectrum":"(242.1757, 10258.36)(243.1779, 1951.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valiolone -1.007","Annotations":"Valiolone [ C7 H12 O6, overall=83.99, db=83.99, KEGG ID=C12113, METLIN ID=69312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valiolone -1.007","Ionization mode":"-","Mass":"192.0633","Retention Time":"1.007","Score":"83.99","KEGG ID":"C12113","MS1 Composite Spectrum":"(191.056, 14104.19)(192.06, 1486.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valiolone -1.048","Annotations":"Valiolone [ C7 H12 O6, overall=47.58, db=47.58, KEGG ID=C12113, METLIN ID=69312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valiolone -1.048","Ionization mode":"-","Mass":"192.0634","Retention Time":"1.048","Score":"47.58","KEGG ID":"C12113","MS1 Composite Spectrum":"(191.0562, 2283.82)(251.0769, 1240.67)(237.0617, 1561.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valiolone -1.22","Annotations":"Valiolone [ C7 H12 O6, overall=47.04, db=47.04, KEGG ID=C12113, METLIN ID=69312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valiolone -1.22","Ionization mode":"-","Mass":"192.063","Retention Time":"1.22","Score":"47.04","KEGG ID":"C12113","MS1 Composite Spectrum":"(191.0558, 1915.28)(251.0769, 2154.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Vasicinone","Annotations":"Vasicinone [ C11 H10 N2 O2, overall=84.63, db=84.63, CAS ID=486-64-6, KEGG ID=C10744, METLIN ID=68544 ]","CAS Number":"486-64-6","ChEBI ID":"","Compound Name":"Vasicinone","Ionization mode":"+","Mass":"224.0564","Retention Time":"3.831","Score":"84.63","KEGG ID":"C10744","MS1 Composite Spectrum":"(225.0636, 59577.24)(226.0672, 5976.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Vat Yellow 4","Annotations":"Vat Yellow 4 [ C24 H12 O2, overall=46.81, db=46.81, CAS ID=128-66-5, KEGG ID=C19545, METLIN ID=73222 ]","CAS Number":"128-66-5","ChEBI ID":"","Compound Name":"Vat Yellow 4","Ionization mode":"+","Mass":"332.0832","Retention Time":"5.3","Score":"46.81","KEGG ID":"C19545","MS1 Composite Spectrum":"(355.0722, 2430.7)(333.0905, 5315.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Verapamil","Annotations":"Verapamil [ C27 H38 N2 O4, overall=98.74, db=98.74, CAS ID=52-53-9, KEGG ID=C07188, METLIN ID=3009, HMP ID=HMDB01850 ]","CAS Number":"52-53-9","ChEBI ID":"","Compound Name":"Verapamil","Ionization mode":"+","Mass":"454.2834","Retention Time":"8.186","Score":"98.74","KEGG ID":"C07188","MS1 Composite Spectrum":"(477.2731, 7077.43)(478.2763, 2634.6)(455.2906, 2331298.2)(456.2945, 664469.3)(457.2971, 116798.8)(458.2991, 14599.61)(459.3018, 827.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 N2 O4","Frequency":"1","HMP ID":"HMDB01850","LMP ID":""},{"Metabolite":"Vernodalol","Annotations":"Vernodalol [ C20 H24 O8, overall=70.32, db=70.32, CAS ID=65388-17-2, KEGG ID=C09577, METLIN ID=67819 ]","CAS Number":"65388-17-2","ChEBI ID":"","Compound Name":"Vernodalol","Ionization mode":"-","Mass":"392.1452","Retention Time":"6.439","Score":"70.32","KEGG ID":"C09577","MS1 Composite Spectrum":"(391.1379, 2811.82)(392.1424, 745.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Vernoflexuoside","Annotations":"Vernoflexuoside [ C21 H28 O8, overall=29.23, db=29.23, CAS ID=57576-33-7, KEGG ID=C09579, METLIN ID=67821 ]","CAS Number":"57576-33-7","ChEBI ID":"","Compound Name":"Vernoflexuoside","Ionization mode":"+","Mass":"408.1755","Retention Time":"1.345","Score":"29.23","KEGG ID":"C09579","MS1 Composite Spectrum":"(431.1651, 1788.43)(409.1827, 2764.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Vernolate","Annotations":"Vernolate [ C10 H21 N O S, overall=40.75, db=40.75, CAS ID=1929-77-7, KEGG ID=C19097, METLIN ID=72839 ]","CAS Number":"1929-77-7","ChEBI ID":"","Compound Name":"Vernolate","Ionization mode":"+","Mass":"203.1344","Retention Time":"1.436","Score":"40.75","KEGG ID":"C19097","MS1 Composite Spectrum":"(226.1215, 2542.88)(204.1429, 4536.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Verrucarin A","Annotations":"Verrucarin A [ C27 H34 O9, overall=23.83, db=23.83, CAS ID=3148-09-2, KEGG ID=C09746, METLIN ID=67920 ]","CAS Number":"9/2/3148","ChEBI ID":"","Compound Name":"Verrucarin A","Ionization mode":"+","Mass":"502.2171","Retention Time":"3.662","Score":"23.83","KEGG ID":"C09746","MS1 Composite Spectrum":"(525.2055, 2373.2)(503.2256, 2352.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Viloxazine +1.615","Annotations":"Viloxazine [ C13 H19 N O3, overall=46.03, db=46.03, CAS ID=46817-91-8, KEGG ID=D08673, METLIN ID=85031 ]","CAS Number":"46817-91-8","ChEBI ID":"","Compound Name":"Viloxazine +1.615","Ionization mode":"+","Mass":"237.1358","Retention Time":"1.615","Score":"46.03","KEGG ID":"D08673","MS1 Composite Spectrum":"(260.1251, 74810.64)(255.1686, 1359.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Viloxazine +4.195","Annotations":"Viloxazine [ C13 H19 N O3, overall=63.67, db=63.67, CAS ID=46817-91-8, KEGG ID=D08673, METLIN ID=85031 ]","CAS Number":"46817-91-8","ChEBI ID":"","Compound Name":"Viloxazine +4.195","Ionization mode":"+","Mass":"254.1635","Retention Time":"4.195","Score":"63.67","KEGG ID":"D08673","MS1 Composite Spectrum":"(255.1708, 3993.63)(256.1731, 1156.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Vinblastine","Annotations":"Vinblastine [ C46 H58 N4 O9, overall=29.74, db=29.74, CAS ID=865-21-4, KEGG ID=C07201, METLIN ID=601 ]","CAS Number":"865-21-4","ChEBI ID":"","Compound Name":"Vinblastine","Ionization mode":"+","Mass":"810.4231","Retention Time":"0.901","Score":"29.74","KEGG ID":"C07201","MS1 Composite Spectrum":"(811.4304, 4795.16)(812.4145, 4003.84)(813.4288, 3425.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H58 N4 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Volkenin +1.397","Annotations":"Volkenin [ C12 H17 N O7, overall=44.61, db=44.61, CAS ID=66575-40-4, KEGG ID=C08344, METLIN ID=66922 ]","CAS Number":"66575-40-4","ChEBI ID":"","Compound Name":"Volkenin +1.397","Ionization mode":"+","Mass":"287.1011","Retention Time":"1.397","Score":"44.61","KEGG ID":"C08344","MS1 Composite Spectrum":"(288.1087, 3790.93)(305.1343, 1923.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"V-PYRRO/NO +0.919","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=44.52, db=44.52, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO +0.919","Ionization mode":"+","Mass":"157.0858","Retention Time":"0.919","Score":"44.52","KEGG ID":"","MS1 Composite Spectrum":"(158.0906, 1860.21)(175.1197, 206400.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"V-PYRRO/NO +1.248","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=86.65, db=86.65, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO +1.248","Ionization mode":"+","Mass":"157.0856","Retention Time":"1.248","Score":"86.65","KEGG ID":"","MS1 Composite Spectrum":"(158.0928, 37848.55)(159.0957, 3013.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"W123 +3.614","Annotations":"W123 [ C17 H26 N2 O3, overall=80.96, db=80.96, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +3.614","Ionization mode":"+","Mass":"323.2209","Retention Time":"3.614","Score":"80.96","KEGG ID":"","MS1 Composite Spectrum":"(324.2281, 8300.05)(325.23, 1936.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"W123 +4.52","Annotations":"W123 [ C17 H26 N2 O3, overall=99.23, db=99.23, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +4.52","Ionization mode":"+","Mass":"306.1946","Retention Time":"4.52","Score":"99.23","KEGG ID":"","MS1 Composite Spectrum":"(307.2019, 55951.86)(308.205, 11648.69)(309.2062, 1663.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"W123 +4.797","Annotations":"W123 [ C17 H26 N2 O3, overall=68.59, db=68.59, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +4.797","Ionization mode":"+","Mass":"306.1949","Retention Time":"4.797","Score":"68.59","KEGG ID":"","MS1 Composite Spectrum":"(307.2022, 7907.02)(308.202, 2109.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"W123 +5.333","Annotations":"W123 [ C17 H26 N2 O3, overall=91.35, db=91.35, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +5.333","Ionization mode":"+","Mass":"306.1944","Retention Time":"5.333","Score":"91.35","KEGG ID":"","MS1 Composite Spectrum":"(307.2017, 62415.92)(308.2079, 12356.22)(309.2077, 2250.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"W123 +5.379","Annotations":"W123 [ C17 H26 N2 O3, overall=99.30, db=99.30, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +5.379","Ionization mode":"+","Mass":"306.1946","Retention Time":"5.379","Score":"99.3","KEGG ID":"","MS1 Composite Spectrum":"(307.2019, 59692.96)(308.2053, 11806.33)(309.2076, 1992.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"W123 -7.532","Annotations":"W123 [ C17 H26 N2 O3, overall=76.52, db=76.52, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 -7.532","Ionization mode":"-","Mass":"352.1987","Retention Time":"7.532","Score":"76.52","KEGG ID":"","MS1 Composite Spectrum":"(351.1915, 2345.29)(352.1947, 592.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"W146","Annotations":"W146 [ C16 H27 N2 O4 P, overall=69.40, db=69.40, METLIN ID=45167 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W146","Ionization mode":"+","Mass":"359.195","Retention Time":"4.678","Score":"69.4","KEGG ID":"","MS1 Composite Spectrum":"(360.2023, 12200.78)(361.2053, 2602.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N2 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"WZ811","Annotations":"WZ811 [ C18 H18 N4, overall=81.07, db=81.07, CAS ID=55778-02-4, METLIN ID=45578 ]","CAS Number":"55778-02-4","ChEBI ID":"","Compound Name":"WZ811","Ionization mode":"-","Mass":"336.1591","Retention Time":"5.032","Score":"81.07","KEGG ID":"","MS1 Composite Spectrum":"(335.1518, 3035.89)(336.1563, 680.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"WZ811 -5.52","Annotations":"WZ811 [ C18 H18 N4, overall=76.60, db=76.60, CAS ID=55778-02-4, METLIN ID=45578 ]","CAS Number":"55778-02-4","ChEBI ID":"","Compound Name":"WZ811 -5.52","Ionization mode":"-","Mass":"336.1597","Retention Time":"5.52","Score":"76.6","KEGG ID":"","MS1 Composite Spectrum":"(335.1524, 3812.51)(336.1562, 670.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Xanthosine -3.197","Annotations":"Xanthosine [ C10 H12 N4 O6, overall=60.05, db=60.05, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ]","CAS Number":"146-80-5","ChEBI ID":"","Compound Name":"Xanthosine -3.197","Ionization mode":"-","Mass":"284.0763","Retention Time":"3.197","Score":"60.05","KEGG ID":"C01762","MS1 Composite Spectrum":"(283.0691, 4001.84)(284.0713, 1195.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O6","Frequency":"1","HMP ID":"HMDB00299","LMP ID":""},{"Metabolite":"Xeniasterol-b","Annotations":"Xeniasterol-b [ C30 H50 O5, overall=28.52, db=28.52, Lipid ID=LMST01031063, METLIN ID=84013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Xeniasterol-b","Ionization mode":"+","Mass":"473.3421","Retention Time":"13.714","Score":"28.52","KEGG ID":"","MS1 Composite Spectrum":"(491.3765, 3164.88)(964.7121, 1054.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H50 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST01031063"},{"Metabolite":"Xipamide","Annotations":"Xipamide [ C15 H15 Cl N2 O4 S, overall=68.00, db=68.00, CAS ID=14293-44-8, METLIN ID=3039 ]","CAS Number":"14293-44-8","ChEBI ID":"","Compound Name":"Xipamide","Ionization mode":"-","Mass":"414.0652","Retention Time":"5.169","Score":"68","KEGG ID":"","MS1 Composite Spectrum":"(413.058, 5085.11)(414.0608, 1062.19)(415.0557, 3454.99)(416.0599, 397.0)(417.068, 1131.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 Cl N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Xylobiose -1.041","Annotations":"Xylobiose [ C10 H18 O9, overall=56.84, db=56.84, CAS ID=6860-47-5, KEGG ID=C01630, METLIN ID=65624 ]","CAS Number":"6860-47-5","ChEBI ID":"","Compound Name":"Xylobiose -1.041","Ionization mode":"-","Mass":"282.0935","Retention Time":"1.041","Score":"56.84","KEGG ID":"C01630","MS1 Composite Spectrum":"(281.0871, 2192.39)(341.1072, 5580.28)(342.1085, 1132.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Yellow AB +1.263","Annotations":"Yellow AB [ C16 H13 N3, overall=71.90, db=71.90, CAS ID=85-84-7, KEGG ID=C19552, METLIN ID=73225 ]","CAS Number":"85-84-7","ChEBI ID":"","Compound Name":"Yellow AB +1.263","Ionization mode":"+","Mass":"269.0935","Retention Time":"1.263","Score":"71.9","KEGG ID":"C19552","MS1 Composite Spectrum":"(270.1008, 14395.19)(271.0928, 2812.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Yellow AB +1.393","Annotations":"Yellow AB [ C16 H13 N3, overall=23.64, db=23.64, CAS ID=85-84-7, KEGG ID=C19552, METLIN ID=73225 ]","CAS Number":"85-84-7","ChEBI ID":"","Compound Name":"Yellow AB +1.393","Ionization mode":"+","Mass":"247.1136","Retention Time":"1.393","Score":"23.64","KEGG ID":"C19552","MS1 Composite Spectrum":"(270.103, 14495.58)(248.1205, 5646.68)(249.1174, 1769.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"YM-53601","Annotations":"YM-53601 [ C21 H21 F N2 O, overall=26.84, db=26.84, CAS ID=182959-33-7, METLIN ID=45622 ]","CAS Number":"182959-33-7","ChEBI ID":"","Compound Name":"YM-53601","Ionization mode":"+","Mass":"336.1661","Retention Time":"3.411","Score":"26.84","KEGG ID":"","MS1 Composite Spectrum":"(354.2018, 1979.32)(673.3378, 3974.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 F N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"YS121","Annotations":"YS121 [ C20 H26 Cl N3 O2 S, overall=47.61, db=47.61, CAS ID=916482-17-2, METLIN ID=45585 ]","CAS Number":"916482-17-2","ChEBI ID":"","Compound Name":"YS121","Ionization mode":"+","Mass":"407.1444","Retention Time":"3.205","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(430.1327, 2202.84)(408.1528, 1575.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 Cl N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zalcitabine +0.946","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=47.10, db=47.10, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine +0.946","Ionization mode":"+","Mass":"211.0958","Retention Time":"0.946","Score":"47.1","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1033, 7506.0)(229.1291, 2475.57)(423.1984, 1229.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zalcitabine +1.695","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=61.86, db=61.86, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine +1.695","Ionization mode":"+","Mass":"211.0956","Retention Time":"1.695","Score":"61.86","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1031, 7844.56)(213.1111, 1444.41)(229.1278, 2734.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zalcitabine +3.067","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=40.63, db=40.63, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine +3.067","Ionization mode":"+","Mass":"211.0943","Retention Time":"3.067","Score":"40.63","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1017, 14765.7)(229.1271, 2272.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zalcitabine +3.286","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=83.16, db=83.16, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine +3.286","Ionization mode":"+","Mass":"211.0961","Retention Time":"3.286","Score":"83.16","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1033, 17409.16)(213.1045, 2125.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zaprinast +3.58","Annotations":"Zaprinast [ C13 H13 N5 O2, overall=76.95, db=76.95, CAS ID=37762-06-4, METLIN ID=44292 ]","CAS Number":"37762-06-4","ChEBI ID":"","Compound Name":"Zaprinast +3.58","Ionization mode":"+","Mass":"293.0884","Retention Time":"3.58","Score":"76.95","KEGG ID":"","MS1 Composite Spectrum":"(294.0956, 8904.6)(295.0966, 1793.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zephyramine +5.415","Annotations":"Zephyramine [ C17 H21 N O3, overall=63.32, db=63.32, KEGG ID=C12195, METLIN ID=69359 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Zephyramine +5.415","Ionization mode":"+","Mass":"287.1517","Retention Time":"5.415","Score":"63.32","KEGG ID":"C12195","MS1 Composite Spectrum":"(288.159, 31651.5)(289.1598, 2938.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zephyramine +5.552","Annotations":"Zephyramine [ C17 H21 N O3, overall=51.64, db=51.64, KEGG ID=C12195, METLIN ID=69359 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Zephyramine +5.552","Ionization mode":"+","Mass":"287.1519","Retention Time":"5.552","Score":"51.64","KEGG ID":"C12195","MS1 Composite Spectrum":"(288.1592, 19645.44)(289.166, 7445.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zinniol","Annotations":"Zinniol [ C15 H22 O4, overall=25.83, db=25.83, CAS ID=17811-28-8, KEGG ID=C10840, METLIN ID=68621 ]","CAS Number":"17811-28-8","ChEBI ID":"","Compound Name":"Zinniol","Ionization mode":"+","Mass":"266.1496","Retention Time":"0.88","Score":"25.83","KEGG ID":"C10840","MS1 Composite Spectrum":"(289.1383, 2934.99)(267.1574, 2122.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zinnolide","Annotations":"Zinnolide [ C15 H18 O5, overall=98.09, db=98.09, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ]","CAS Number":"99257-12-2","ChEBI ID":"","Compound Name":"Zinnolide","Ionization mode":"+","Mass":"295.1424","Retention Time":"4.031","Score":"98.09","KEGG ID":"C09983","MS1 Composite Spectrum":"(296.1497, 54448.35)(297.1527, 9345.6)(298.1538, 2277.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zinnolide +3.516","Annotations":"Zinnolide [ C15 H18 O5, overall=50.97, db=50.97, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ]","CAS Number":"99257-12-2","ChEBI ID":"","Compound Name":"Zinnolide +3.516","Ionization mode":"+","Mass":"295.1426","Retention Time":"3.516","Score":"50.97","KEGG ID":"C09983","MS1 Composite Spectrum":"(296.1499, 3691.76)(297.1549, 1744.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ZK118182 isopropyl ester +14.14","Annotations":"ZK118182 isopropyl ester [ C23 H37 Cl O5, overall=28.27, db=28.27, CAS ID=154927-31-8, METLIN ID=64834 ]","CAS Number":"154927-31-8","ChEBI ID":"","Compound Name":"ZK118182 isopropyl ester +14.14","Ionization mode":"+","Mass":"428.2334","Retention Time":"14.14","Score":"28.27","KEGG ID":"","MS1 Composite Spectrum":"(429.2407, 2346.11)(430.2527, 1235.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H37 Cl O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zolpidem Metabolite II","Annotations":"Zolpidem Metabolite II [ C19 H19 N3 O3, overall=99.43, db=99.43, CAS ID=109461-15-6, METLIN ID=3073 ]","CAS Number":"109461-15-6","ChEBI ID":"","Compound Name":"Zolpidem Metabolite II","Ionization mode":"+","Mass":"337.143","Retention Time":"4.998","Score":"99.43","KEGG ID":"","MS1 Composite Spectrum":"(338.1503, 130217.62)(339.1534, 27724.19)(340.1556, 3730.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zolpidem Metabolite II +5.914","Annotations":"Zolpidem Metabolite II [ C19 H19 N3 O3, overall=81.86, db=81.86, CAS ID=109461-15-6, METLIN ID=3073 ]","CAS Number":"109461-15-6","ChEBI ID":"","Compound Name":"Zolpidem Metabolite II +5.914","Ionization mode":"+","Mass":"337.1429","Retention Time":"5.914","Score":"81.86","KEGG ID":"","MS1 Composite Spectrum":"(338.1502, 18493.24)(339.154, 4587.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zoxazolamine","Annotations":"Zoxazolamine [ C7 H5 Cl N2 O, overall=47.61, db=47.61, CAS ID=61-80-3, KEGG ID=C13841, METLIN ID=44056 ]","CAS Number":"61-80-3","ChEBI ID":"","Compound Name":"Zoxazolamine","Ionization mode":"-","Mass":"232.0253","Retention Time":"0.923","Score":"47.61","KEGG ID":"C13841","MS1 Composite Spectrum":"(231.02, 1383.85)(213.0072, 8913.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zuclopenthixol sulfoxide +1.593","Annotations":"Zuclopenthixol sulfoxide [ C22 H25 Cl N2 O2 S, overall=58.49, db=58.49, CAS ID=21642-93-3, METLIN ID=3110 ]","CAS Number":"21642-93-3","ChEBI ID":"","Compound Name":"Zuclopenthixol sulfoxide +1.593","Ionization mode":"+","Mass":"438.1141","Retention Time":"1.593","Score":"58.49","KEGG ID":"","MS1 Composite Spectrum":"(439.1214, 10824.2)(440.1255, 2051.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 Cl N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zuclopenthixol sulfoxide +1.636","Annotations":"Zuclopenthixol sulfoxide [ C22 H25 Cl N2 O2 S, overall=47.31, db=47.31, CAS ID=21642-93-3, METLIN ID=3110 ]","CAS Number":"21642-93-3","ChEBI ID":"","Compound Name":"Zuclopenthixol sulfoxide +1.636","Ionization mode":"+","Mass":"416.1325","Retention Time":"1.636","Score":"47.31","KEGG ID":"","MS1 Composite Spectrum":"(439.1214, 6472.39)(434.1682, 1273.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 Cl N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zwittermicin A","Annotations":"Zwittermicin A [ C13 H28 N6 O8, overall=77.61, db=77.61, CAS ID=155547-95-8, KEGG ID=C15726, METLIN ID=71057 ]","CAS Number":"155547-95-8","ChEBI ID":"","Compound Name":"Zwittermicin A","Ionization mode":"+","Mass":"396.1972","Retention Time":"3.239","Score":"77.61","KEGG ID":"C15726","MS1 Composite Spectrum":"(397.2045, 7179.34)(398.2054, 1517.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H28 N6 O8","Frequency":"1","HMP ID":"","LMP ID":""}]
}

}